------- NaFeAs.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20829 *10**21 V / m**2 V20 TOT/SRF= 0.18038 -0.01885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10414 0.00000 0.00000 -0.10414 0.00000 0.00000 0.00000 -0.10414 0.00000 0.00000 -0.10414 0.00000 0.00000 0.00000 0.20829 0.00000 0.00000 0.20829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.80161 *10**21 V / m**2 V20 TOT/SRF= -1.56024 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90081 0.00000 0.00000 0.90081 0.00000 0.00000 0.00000 0.90081 0.00000 0.00000 0.90081 0.00000 0.00000 0.00000 -1.80161 0.00000 0.00000 -1.80161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51005 *10**21 V / m**2 V20 TOT/SRF= -0.44172 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25503 0.00000 0.00000 0.25503 0.00000 0.00000 0.00000 0.25503 0.00000 0.00000 0.25503 0.00000 0.00000 0.00000 -0.51005 0.00000 0.00000 -0.51005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.878 0.000 0.000 -542.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.922 0.000 0.000 -156.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :DEN : DENSITY INTEGRALS = -6269.139273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41203 -0.39349 v5,v5c,v5x -1.31611 -0.56199 -0.75412 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970554 -3.5970554 -3.5918521 -3.5918521 -3.5869448 :EIG00006: -3.5858103 -3.4738012 -3.4735200 -2.2207491 -2.2206342 :EIG00011: -2.2200377 -2.2200164 -2.2199813 -2.2199813 -2.2198911 :EIG00016: -2.2198911 -2.2189922 -2.2189541 -1.4116026 -1.4116026 :EIG00021: -1.4103763 -1.4100152 -1.4100152 -1.4087333 -0.5270562 :EIG00026: -0.4353945 -0.0143202 0.0532159 0.0977945 0.0977945 :EIG00031: 0.1387760 0.1765709 0.1765709 0.2459211 0.2478697 :EIG00036: 0.2869429 0.3135542 0.3135542 0.3300371 0.4281348 :EIG00041: 0.4752925 0.5163784 0.5163784 0.6301059 0.6611387 :EIG00046: 0.7265536 0.7983437 0.7983437 0.8243038 0.9734922 :EIG00051: 1.0542478 1.1097876 1.1259642 1.1259642 1.1567421 :EIG00056: 1.1567421 1.2010142 1.2391339 1.2898820 1.4046710 :EIG00061: 1.4046710 1.4630536 1.4630536 1.4714149 1.5007733 :EIG00066: 1.5788042 1.5993992 1.6442287 1.6442287 1.7027919 :EIG00071: 1.7306121 1.8856792 1.9289807 1.9375392 1.9375392 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136468 2.00000000 :BAN00031: 31 0.107378 0.179222 2.00000000 :BAN00032: 32 0.126223 0.179222 2.00000000 :BAN00033: 33 0.158843 0.212213 2.00000000 :BAN00034: 34 0.182607 0.247187 2.00000000 :BAN00035: 35 0.188265 0.284110 2.00000000 :BAN00036: 36 0.189481 0.286949 2.00000000 :BAN00037: 37 0.238514 0.315355 1.92239226 :BAN00038: 38 0.238514 0.315792 1.89216350 :BAN00039: 39 0.268265 0.406311 0.10466946 :BAN00040: 40 0.268461 0.429880 0.08076491 :BAN00041: 41 0.351700 0.512951 0.00000000 :BAN00042: 42 0.351700 0.516378 0.00000000 :BAN00043: 43 0.515088 0.681190 0.00000000 :BAN00044: 44 0.538928 0.751370 0.00000000 :BAN00045: 45 0.615281 0.784069 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.094923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4519 6.2010 0.0277 2.1338 4.3181 0.0000 1.3172 1.2541 1.2139 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0623 0.3880 0.1004 6.1318 0.2267 0.0217 0.1451 :VZZ001: EFG INSIDE SPHERE 1 = 0.870698 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.853538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1993 1.626610.0160 0.0095 0.5489 1.0777 0.0000 2.0038 2.0047 2.0027 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0928 1.6169 0.1012 0.0543 0.2130 0.0093 0.2267 :VZZ002: EFG INSIDE SPHERE 2 = -1.667036 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.256500 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1182 6.0872 0.0431 0.0066 2.0346 4.0526 0.0000 0.0100 0.0133 0.0045 0.0153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1127 0.0959 0.1152 0.1302 0.0396 0.1544 0.0059 0.1497 :VZZ003: EFG INSIDE SPHERE 3 = -0.477563 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.967396208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492523794 Ry :2S 001: 2S -59.416056684 Ry :2PP001: 2P* -51.118338604 Ry :2P 001: 2P -50.200909876 Ry :3S 001: 3S -6.085391261 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.605 0.000 0.000 425.605 :1S 002: 1S -860.325473963 Ry :2S 002: 2S -108.457619501 Ry :2PP002: 2P* -96.814206497 Ry :2P 002: 2P -94.126917480 Ry :3S 002: 3S -13.214238058 Ry :3PP002: 3P* -9.303178423 Ry :3P 002: 3P -8.934117855 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.668 0.000 0.000 58.668 :1S 003: 1S -75.265982987 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843429 0.000000 14883.129080 14888.972508 :RTO002: 2 39.109973 0.000000 34991.588753 35030.698726 :RTO003: 3 50.246840 0.000000 823.003161 873.250002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5900306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0941585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8528249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2565004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015615 :DIS : CHARGE DISTANCE ( 0.0087877 for atom 1 spin 1) 0.0049537 :BIG check (qbig,qrms,qtot) 0.293D-02 0.408D-02 0.495D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00452 DISTAN 0.0011747 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0020139 :REDuction and DMIX in Broyd: 1.0901 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5811535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.273 0.000 0.000 -117.273 partial forces :FOR003: 3.ATOM 98.254 0.000 0.000 -98.254 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.273 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.254 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.273000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.254000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30648E+00 :EFG001: EFG = 0.22376 *10**21 V / m**2 V20 TOT/SRF= 0.19378 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11188 0.00000 0.00000 -0.11188 0.00000 0.00000 0.00000 -0.11188 0.00000 0.00000 -0.11188 0.00000 0.00000 0.00000 0.22376 0.00000 0.00000 0.22376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.79842 *10**21 V / m**2 V20 TOT/SRF= -1.55748 -0.00954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89921 0.00000 0.00000 0.89921 0.00000 0.00000 0.00000 0.89921 0.00000 0.00000 0.89921 0.00000 0.00000 0.00000 -1.79842 0.00000 0.00000 -1.79842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40428E+00 :EFG003: EFG = -0.50966 *10**21 V / m**2 V20 TOT/SRF= -0.44138 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25483 0.00000 0.00000 0.25483 0.00000 0.00000 0.00000 0.25483 0.00000 0.00000 0.25483 0.00000 0.00000 0.00000 -0.50966 0.00000 0.00000 -0.50966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.748 0.000 0.000 -546.748 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.110 0.000 0.000 -156.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898764E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898764E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274206E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274206E-01 :DEN : DENSITY INTEGRALS = -6269.121242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41225 -0.56229 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01872 0.41225 -0.39353 v5,v5c,v5x -1.31640 -0.56229 -0.75411 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63660 -0.60175 v5,v5c,v5x 0.03485 0.63660 -0.60175 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974804 -3.5974804 -3.5922786 -3.5922786 -3.5874343 :EIG00006: -3.5863002 -3.4736667 -3.4733856 -2.2207026 -2.2205877 :EIG00011: -2.2199909 -2.2199695 -2.2199353 -2.2199353 -2.2198450 :EIG00016: -2.2198450 -2.2189462 -2.2189080 -1.4114665 -1.4114665 :EIG00021: -1.4102470 -1.4098792 -1.4098792 -1.4086041 -0.5271254 :EIG00026: -0.4354240 -0.0143879 0.0530033 0.0975292 0.0975292 :EIG00031: 0.1384197 0.1763732 0.1763732 0.2455439 0.2475952 :EIG00036: 0.2865525 0.3132603 0.3132603 0.3296397 0.4280855 :EIG00041: 0.4753066 0.5162300 0.5162300 0.6299496 0.6610259 :EIG00046: 0.7265085 0.7983608 0.7983608 0.8242628 0.9734936 :EIG00051: 1.0542477 1.1097898 1.1258639 1.1258639 1.1567553 :EIG00056: 1.1567553 1.2010077 1.2391186 1.2899877 1.4046735 :EIG00061: 1.4046735 1.4630242 1.4630242 1.4714076 1.5006326 :EIG00066: 1.5787525 1.5993329 1.6442752 1.6442752 1.7027642 :EIG00071: 1.7306135 1.8856423 1.9289877 1.9375454 1.9375454 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083693 0.136343 2.00000000 :BAN00031: 31 0.107135 0.179172 2.00000000 :BAN00032: 32 0.125962 0.179172 2.00000000 :BAN00033: 33 0.158650 0.211843 2.00000000 :BAN00034: 34 0.182269 0.246800 2.00000000 :BAN00035: 35 0.187965 0.283847 2.00000000 :BAN00036: 36 0.189125 0.286558 2.00000000 :BAN00037: 37 0.238147 0.315062 1.92256083 :BAN00038: 38 0.238147 0.315498 1.89232740 :BAN00039: 39 0.267955 0.406121 0.10457740 :BAN00040: 40 0.268046 0.429800 0.08053437 :BAN00041: 41 0.351346 0.512807 0.00000000 :BAN00042: 42 0.351346 0.516230 0.00000000 :BAN00043: 43 0.515093 0.681235 0.00000000 :BAN00044: 44 0.538962 0.751340 0.00000000 :BAN00045: 45 0.615218 0.783970 0.00000000 Energy to separate low and high energystates: -0.07277 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.097600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4519 6.2036 0.0277 2.1338 4.3181 0.0000 1.3177 1.2545 1.2140 2.4174 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4884 6.0639 -3.5535 0.0693 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0621 0.3880 0.1002 6.1343 0.2263 0.0217 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.847194 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1993 1.625810.0159 0.0095 0.5487 1.0771 0.0000 2.0038 2.0047 2.0027 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4471 0.0097 -0.5972 9.9617 -2.2199 0.0002 -2.3342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.0925 1.6161 0.1010 0.0543 0.2126 0.0093 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.669990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.256203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1181 6.0871 0.0430 0.0066 2.0345 4.0526 0.0000 0.0100 0.0133 0.0045 0.0153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1126 0.0957 0.1151 0.1299 0.0396 0.1541 0.0059 0.1495 :VZZ003: EFG INSIDE SPHERE 3 = -0.476182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.975961885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493073335 Ry :2S 001: 2S -59.416600532 Ry :2PP001: 2P* -51.118884442 Ry :2P 001: 2P -50.201455510 Ry :3S 001: 3S -6.085846949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.702 0.000 0.000 427.702 :1S 002: 1S -860.325402117 Ry :2S 002: 2S -108.457556184 Ry :2PP002: 2P* -96.814141895 Ry :2P 002: 2P -94.126853051 Ry :3S 002: 3S -13.214188551 Ry :3PP002: 3P* -9.303129282 Ry :3P 002: 3P -8.934069062 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.506 0.000 0.000 58.506 :1S 003: 1S -75.265838018 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844839 0.000000 14883.131010 14888.975849 :RTO002: 2 39.108299 0.000000 34991.588084 35030.696383 :RTO003: 3 50.244733 0.000000 823.003185 873.247919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5869511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0968353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8519853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2562030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5811535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012317 :DIS : CHARGE DISTANCE ( 0.0069111 for atom 1 spin 1) 0.0039281 :BIG check (qbig,qrms,qtot) 0.230D-02 0.323D-02 0.393D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00458 DISTAN 0.0010501 :CHARG: CLM CHARGE TOTAL 3.38454 DISTAN 0.0016531 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8582 Expected 1.0000 Next 0.8175 All 0.8246 :INFO : Bounds 0.303D-01 0.200D+00 0.122D+00 0.303D-01 :DIRM : MEMORY 1/8 RESCALE 4.231 RED 0.858 PRED 1.000 NEXT 0.817 :INFO : DMIXM and Projections 0.303D-01 0.817D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.609D-03 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.618D-02 |PRATT|= 0.254D-02 ANGLE= 1.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5817840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1058285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.046 0.000 0.000 -119.046 partial forces :FOR003: 3.ATOM 97.604 0.000 0.000 -97.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.046 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.604000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30598E+00 :EFG001: EFG = 0.26720 *10**21 V / m**2 V20 TOT/SRF= 0.23140 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13360 0.00000 0.00000 -0.13360 0.00000 0.00000 0.00000 -0.13360 0.00000 0.00000 -0.13360 0.00000 0.00000 0.00000 0.26720 0.00000 0.00000 0.26720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10472E+00 :EFG002: EFG = -1.78930 *10**21 V / m**2 V20 TOT/SRF= -1.54958 -0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89465 0.00000 0.00000 0.89465 0.00000 0.00000 0.00000 0.89465 0.00000 0.00000 0.89465 0.00000 0.00000 0.00000 -1.78930 0.00000 0.00000 -1.78930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40455E+00 :EFG003: EFG = -0.50846 *10**21 V / m**2 V20 TOT/SRF= -0.44034 -0.02382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25423 0.00000 0.00000 0.25423 0.00000 0.00000 0.00000 0.25423 0.00000 0.00000 0.25423 0.00000 0.00000 0.00000 -0.50846 0.00000 0.00000 -0.50846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 555.597 0.000 0.000 -555.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 154.196 0.000 0.000 -154.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273052E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273052E-01 :DEN : DENSITY INTEGRALS = -6269.086835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41277 -0.56298 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01913 0.41277 -0.39363 v5,v5c,v5x -1.31705 -0.56298 -0.75408 :VZERY:v0,v0c,v0x -0.65303 0.00000 -0.65303 v5,v5c,v5x -0.65303 0.00000 -0.65303 :VZERX:v0,v0c,v0x 0.03486 0.63664 -0.60177 v5,v5c,v5x 0.03486 0.63664 -0.60177 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5983334 -3.5983334 -3.5931343 -3.5931343 -3.5884743 :EIG00006: -3.5873412 -3.4733612 -3.4730801 -2.2205984 -2.2204835 :EIG00011: -2.2198858 -2.2198645 -2.2198330 -2.2198330 -2.2197427 :EIG00016: -2.2197427 -2.2188441 -2.2188060 -1.4111571 -1.4111571 :EIG00021: -1.4099542 -1.4095700 -1.4095700 -1.4083114 -0.5272855 :EIG00026: -0.4354930 -0.0145334 0.0525591 0.0969615 0.0969615 :EIG00031: 0.1376882 0.1759463 0.1759463 0.2447382 0.2470158 :EIG00036: 0.2857632 0.3126384 0.3126384 0.3288406 0.4279898 :EIG00041: 0.4753404 0.5159239 0.5159239 0.6296255 0.6607814 :EIG00046: 0.7264019 0.7984047 0.7984047 0.8241722 0.9735028 :EIG00051: 1.0542562 1.1098008 1.1256360 1.1256360 1.1567908 :EIG00056: 1.1567908 1.2010018 1.2390795 1.2902334 1.4046890 :EIG00061: 1.4046890 1.4629583 1.4629583 1.4713930 1.5003127 :EIG00066: 1.5786565 1.5991766 1.6443867 1.6443867 1.7027080 :EIG00071: 1.7306208 1.8855579 1.9290030 1.9375630 1.9375630 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083372 0.136079 2.00000000 :BAN00031: 31 0.106619 0.179050 2.00000000 :BAN00032: 32 0.125408 0.179050 2.00000000 :BAN00033: 33 0.158239 0.211076 2.00000000 :BAN00034: 34 0.181554 0.245977 2.00000000 :BAN00035: 35 0.187317 0.283293 2.00000000 :BAN00036: 36 0.188373 0.285769 2.00000000 :BAN00037: 37 0.237371 0.314441 1.92295007 :BAN00038: 38 0.237371 0.314878 1.89266464 :BAN00039: 39 0.267174 0.405729 0.10436421 :BAN00040: 40 0.267174 0.429643 0.08002108 :BAN00041: 41 0.350617 0.512510 0.00000000 :BAN00042: 42 0.350617 0.515924 0.00000000 :BAN00043: 43 0.515015 0.681340 0.00000000 :BAN00044: 44 0.539048 0.751273 0.00000000 :BAN00045: 45 0.615095 0.783755 0.00000000 Energy to separate low and high energystates: -0.07309 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79172 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.103191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4074 6.4519 6.2090 0.0277 2.1337 4.3182 0.0000 1.3190 1.2550 1.2143 2.4208 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0888 -0.4885 6.0640 -3.5544 0.0694 -0.4767 0.0060 -0.6922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0618 0.3879 0.0998 6.1396 0.2256 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.782604 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1992 1.624210.0159 0.0095 0.5482 1.0760 0.0000 2.0037 2.0046 2.0027 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1183 -0.4472 0.0098 -0.5963 9.9617 -2.2198 0.0002 -2.3326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.0920 1.6144 0.1007 0.0542 0.2117 0.0093 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.676781 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1178 6.0868 0.0429 0.0066 2.0344 4.0524 0.0000 0.0099 0.0133 0.0045 0.0153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4616 5.9719 -1.4086 0.0035 -0.4589 0.0007 -0.4948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1123 0.0952 0.1149 0.1295 0.0395 0.1536 0.0059 0.1491 :VZZ003: EFG INSIDE SPHERE 3 = -0.473190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.993273265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.494092114 Ry :2S 001: 2S -59.417633335 Ry :2PP001: 2P* -51.119916909 Ry :2P 001: 2P -50.202487972 Ry :3S 001: 3S -6.086777291 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 432.495 0.000 0.000 432.495 :1S 002: 1S -860.325242992 Ry :2S 002: 2S -108.457416379 Ry :2PP002: 2P* -96.813999257 Ry :2P 002: 2P -94.126710795 Ry :3S 002: 3S -13.214077947 Ry :3PP002: 3P* -9.303019520 Ry :3P 002: 3P -8.933960056 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.116 0.000 0.000 58.116 :1S 003: 1S -75.265512457 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848121 0.000000 14883.133163 14888.981284 :RTO002: 2 39.104727 0.000000 34991.586535 35030.691262 :RTO003: 3 50.240025 0.000000 823.003278 873.243303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5805591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1024269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8502287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2555642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5817840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1058285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005317 :DIS : CHARGE DISTANCE ( 0.0047065 for atom 1 spin 1) 0.0023486 :BIG check (qbig,qrms,qtot) 0.157D-02 0.207D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00469 DISTAN 0.0007952 :CHARG: CLM CHARGE TOTAL 3.38452 DISTAN 0.0013060 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7738 Expected 0.8175 Next 0.7967 All 0.7882 :INFO : Bounds 0.385D-01 0.200D+00 0.126D+00 0.385D-01 :DIRM : MEMORY 2/8 RESCALE 4.232 RED 0.774 PRED 0.817 NEXT 0.797 :INFO : DMIXM and Projections 0.385D-01 0.797D+00 :DIRP : |BROYD|= 0.229D-02 |PRATT|= 0.585D-03 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.106D-01 |PRATT|= 0.254D-02 ANGLE= 8.0 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5818700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 123.102 0.000 0.000 -123.102 partial forces :FOR003: 3.ATOM 96.080 0.000 0.000 -96.080 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -123.102 partial forces :FCA003: 3.ATOM 0.000 0.000 -96.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -123.102000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -96.080000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30559E+00 :EFG001: EFG = 0.33899 *10**21 V / m**2 V20 TOT/SRF= 0.29357 -0.01930 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16949 0.00000 0.00000 -0.16949 0.00000 0.00000 0.00000 -0.16949 0.00000 0.00000 -0.16949 0.00000 0.00000 0.00000 0.33899 0.00000 0.00000 0.33899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10468E+00 :EFG002: EFG = -1.77293 *10**21 V / m**2 V20 TOT/SRF= -1.53540 -0.00957 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.88646 0.00000 0.00000 0.88646 0.00000 0.00000 0.00000 0.88646 0.00000 0.00000 0.88646 0.00000 0.00000 0.00000 -1.77293 0.00000 0.00000 -1.77293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40473E+00 :EFG003: EFG = -0.50586 *10**21 V / m**2 V20 TOT/SRF= -0.43809 -0.02357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25293 0.00000 0.00000 0.25293 0.00000 0.00000 0.00000 0.25293 0.00000 0.00000 0.25293 0.00000 0.00000 0.00000 -0.50586 0.00000 0.00000 -0.50586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 561.279 0.000 0.000 -561.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 152.646 0.000 0.000 -152.646 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900318E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900318E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1271680E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1271680E-01 :DEN : DENSITY INTEGRALS = -6269.099018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41315 -0.56331 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01941 0.41315 -0.39374 v5,v5c,v5x -1.31733 -0.56331 -0.75403 :VZERY:v0,v0c,v0x -0.65304 0.00000 -0.65304 v5,v5c,v5x -0.65304 0.00000 -0.65304 :VZERX:v0,v0c,v0x 0.03486 0.63665 -0.60179 v5,v5c,v5x 0.03486 0.63665 -0.60179 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982948 -3.5982948 -3.5930941 -3.5930941 -3.5887756 :EIG00006: -3.5876424 -3.4731693 -3.4728882 -2.2205332 -2.2204182 :EIG00011: -2.2198199 -2.2197985 -2.2197732 -2.2197732 -2.2196829 :EIG00016: -2.2196829 -2.2187865 -2.2187484 -1.4109612 -1.4109612 :EIG00021: -1.4097760 -1.4093743 -1.4093743 -1.4081334 -0.5273984 :EIG00026: -0.4355422 -0.0145801 0.0524789 0.0967818 0.0967818 :EIG00031: 0.1376280 0.1757960 0.1757960 0.2444852 0.2468678 :EIG00036: 0.2857674 0.3124724 0.3124724 0.3288713 0.4280119 :EIG00041: 0.4753705 0.5158868 0.5158868 0.6295807 0.6606861 :EIG00046: 0.7263123 0.7984589 0.7984589 0.8241262 0.9735340 :EIG00051: 1.0543058 1.1098389 1.1254926 1.1254926 1.1568415 :EIG00056: 1.1568415 1.2010474 1.2390353 1.2904177 1.4047489 :EIG00061: 1.4047489 1.4629211 1.4629211 1.4713911 1.5001098 :EIG00066: 1.5787045 1.5990472 1.6444858 1.6444858 1.7027042 :EIG00071: 1.7306449 1.8855000 1.9290103 1.9375910 1.9375910 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083283 0.136011 2.00000000 :BAN00031: 31 0.106471 0.178975 2.00000000 :BAN00032: 32 0.125267 0.178975 2.00000000 :BAN00033: 33 0.158133 0.210971 2.00000000 :BAN00034: 34 0.181374 0.245728 2.00000000 :BAN00035: 35 0.187089 0.283147 2.00000000 :BAN00036: 36 0.188185 0.285773 2.00000000 :BAN00037: 37 0.237178 0.314272 1.92320353 :BAN00038: 38 0.237178 0.314707 1.89277843 :BAN00039: 39 0.266979 0.405678 0.10424450 :BAN00040: 40 0.266979 0.429658 0.07977354 :BAN00041: 41 0.350540 0.512478 0.00000000 :BAN00042: 42 0.350540 0.515887 0.00000000 :BAN00043: 43 0.514979 0.681411 0.00000000 :BAN00044: 44 0.539148 0.751231 0.00000000 :BAN00045: 45 0.615118 0.783680 0.00000000 Energy to separate low and high energystates: -0.07324 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79161 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38384 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.104192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4076 6.4521 6.2097 0.0277 2.1337 4.3183 0.0000 1.3198 1.2542 1.2135 2.4221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0888 -0.4886 6.0640 -3.5544 0.0695 -0.4768 0.0060 -0.6922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3187 0.0617 0.3881 0.0996 6.1402 0.2254 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.680367 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1992 1.623910.0159 0.0095 0.5481 1.0758 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1181 -0.4472 0.0098 -0.5958 9.9617 -2.2197 0.0002 -2.3318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.0918 1.6140 0.1006 0.0542 0.2115 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.683394 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1177 6.0867 0.0429 0.0066 2.0344 4.0524 0.0000 0.0099 0.0133 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4614 5.9719 -1.4085 0.0035 -0.4589 0.0007 -0.4948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1122 0.0951 0.1148 0.1294 0.0395 0.1535 0.0059 0.1490 :VZZ003: EFG INSIDE SPHERE 3 = -0.472087 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.993127754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493553094 Ry :2S 001: 2S -59.417243451 Ry :2PP001: 2P* -51.119501564 Ry :2P 001: 2P -50.202074994 Ry :3S 001: 3S -6.086830260 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 435.558 0.000 0.000 435.558 :1S 002: 1S -860.325157427 Ry :2S 002: 2S -108.457342933 Ry :2PP002: 2P* -96.813924487 Ry :2P 002: 2P -94.126636208 Ry :3S 002: 3S -13.214010771 Ry :3PP002: 3P* -9.302952927 Ry :3P 002: 3P -8.933893761 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.751 0.000 0.000 57.751 :1S 003: 1S -75.265331342 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850659 0.000000 14883.122894 14888.973553 :RTO002: 2 39.103520 0.000000 34991.585369 35030.688889 :RTO003: 3 50.237488 0.000000 823.003562 873.241050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5796341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1034274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8499057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2553489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5818700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002905 :DIS : CHARGE DISTANCE ( 0.0030891 for atom 1 spin 1) 0.0015612 :BIG check (qbig,qrms,qtot) 0.103D-02 0.137D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00470 DISTAN 0.0006105 :CHARG: CLM CHARGE TOTAL 3.38451 DISTAN 0.0009932 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7641 Expected 0.7967 Next 0.4724 All 0.7609 :INFO : Bounds 0.506D-01 0.200D+00 0.212D+00 0.506D-01 :DIRM : MEMORY 3/8 RESCALE 4.227 RED 0.764 PRED 0.797 NEXT 0.472 :INFO : DMIXM and Projections 0.506D-01 0.472D+00 :DIRP : |BROYD|= 0.588D-02 |PRATT|= 0.590D-03 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.272D-01 |PRATT|= 0.254D-02 ANGLE= 8.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5819837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2552256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 125.721 0.000 0.000 -125.721 partial forces :FOR003: 3.ATOM 94.895 0.000 0.000 -94.895 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -125.721 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.895 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -125.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.895000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30470E+00 :EFG001: EFG = 0.51283 *10**21 V / m**2 V20 TOT/SRF= 0.44412 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25641 0.00000 0.00000 -0.25641 0.00000 0.00000 0.00000 -0.25641 0.00000 0.00000 -0.25641 0.00000 0.00000 0.00000 0.51283 0.00000 0.00000 0.51283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10460E+00 :EFG002: EFG = -1.73036 *10**21 V / m**2 V20 TOT/SRF= -1.49853 -0.00951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86518 0.00000 0.00000 0.86518 0.00000 0.00000 0.00000 0.86518 0.00000 0.00000 0.86518 0.00000 0.00000 0.00000 -1.73036 0.00000 0.00000 -1.73036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40513E+00 :EFG003: EFG = -0.49885 *10**21 V / m**2 V20 TOT/SRF= -0.43202 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24942 0.00000 0.00000 0.24942 0.00000 0.00000 0.00000 0.24942 0.00000 0.00000 0.24942 0.00000 0.00000 0.00000 -0.49885 0.00000 0.00000 -0.49885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 572.642 0.000 0.000 -572.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 149.292 0.000 0.000 -149.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4190855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903666E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903666E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268306E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268306E-01 :DEN : DENSITY INTEGRALS = -6269.135554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41398 -0.56400 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.02001 0.41398 -0.39398 v5,v5c,v5x -1.31790 -0.56400 -0.75390 :VZERY:v0,v0c,v0x -0.65307 0.00000 -0.65307 v5,v5c,v5x -0.65307 0.00000 -0.65307 :VZERX:v0,v0c,v0x 0.03487 0.63669 -0.60183 v5,v5c,v5x 0.03487 0.63669 -0.60183 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980553 -3.5980553 -3.5928504 -3.5928504 -3.5893869 :EIG00006: -3.5882536 -3.4727629 -3.4724819 -2.2203599 -2.2202449 :EIG00011: -2.2196448 -2.2196234 -2.2196156 -2.2196156 -2.2195254 :EIG00016: -2.2195254 -2.2186351 -2.2185971 -1.4105451 -1.4105451 :EIG00021: -1.4094025 -1.4089587 -1.4089587 -1.4077604 -0.5276363 :EIG00026: -0.4356378 -0.0146745 0.0523619 0.0964286 0.0964286 :EIG00031: 0.1376106 0.1754994 0.1754994 0.2439690 0.2465754 :EIG00036: 0.2859152 0.3121584 0.3121584 0.3290888 0.4280837 :EIG00041: 0.4754380 0.5158458 0.5158458 0.6295301 0.6604813 :EIG00046: 0.7261050 0.7985832 0.7985832 0.8240300 0.9735986 :EIG00051: 1.0544244 1.1099272 1.1251823 1.1251823 1.1569606 :EIG00056: 1.1569606 1.2011646 1.2389409 1.2908261 1.4048918 :EIG00061: 1.4048918 1.4628418 1.4628418 1.4713810 1.4996691 :EIG00066: 1.5788390 1.5987552 1.6447049 1.6447049 1.7026973 :EIG00071: 1.7307004 1.8853721 1.9290284 1.9376583 1.9376583 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083123 0.135897 2.00000000 :BAN00031: 31 0.106190 0.178806 2.00000000 :BAN00032: 32 0.125014 0.178806 2.00000000 :BAN00033: 33 0.157946 0.210840 2.00000000 :BAN00034: 34 0.181040 0.245226 2.00000000 :BAN00035: 35 0.186759 0.282859 2.00000000 :BAN00036: 36 0.187831 0.285921 2.00000000 :BAN00037: 37 0.236811 0.313950 1.92378729 :BAN00038: 38 0.236811 0.314383 1.89300540 :BAN00039: 39 0.266624 0.405614 0.10398741 :BAN00040: 40 0.266624 0.429722 0.07921991 :BAN00041: 41 0.350468 0.512447 0.00000000 :BAN00042: 42 0.350468 0.515846 0.00000000 :BAN00043: 43 0.514941 0.681561 0.00000000 :BAN00044: 44 0.539373 0.751146 0.00000000 :BAN00045: 45 0.615191 0.783535 0.00000000 Energy to separate low and high energystates: -0.07355 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79145 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38371 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4079 6.4525 6.2105 0.0277 2.1338 4.3187 0.0000 1.3219 1.2519 1.2116 2.4251 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0890 -0.4888 6.0641 -3.5544 0.0696 -0.4769 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0615 0.3884 0.0994 6.1410 0.2252 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.426984 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1991 1.623210.0160 0.0095 0.5479 1.0753 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1177 -0.4474 0.0099 -0.5947 9.9617 -2.2196 0.0002 -2.3299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.0913 1.6133 0.1004 0.0543 0.2111 0.0093 0.2253 :VZZ002: EFG INSIDE SPHERE 2 = -1.699421 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254925 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0866 0.0429 0.0066 2.0343 4.0522 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4610 5.9719 -1.4081 0.0035 -0.4590 0.0007 -0.4950 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0949 0.1147 0.1292 0.0394 0.1533 0.0059 0.1488 :VZZ003: EFG INSIDE SPHERE 3 = -0.469807 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989747735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492061230 Ry :2S 001: 2S -59.416118507 Ry :2PP001: 2P* -51.118313685 Ry :2P 001: 2P -50.200892969 Ry :3S 001: 3S -6.086818613 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 441.650 0.000 0.000 441.650 :1S 002: 1S -860.324949186 Ry :2S 002: 2S -108.457161808 Ry :2PP002: 2P* -96.813740706 Ry :2P 002: 2P -94.126452799 Ry :3S 002: 3S -13.213834909 Ry :3PP002: 3P* -9.302778391 Ry :3P 002: 3P -8.933719753 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 56.915 0.000 0.000 56.915 :1S 003: 1S -75.264971448 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856438 0.000000 14883.096900 14888.953337 :RTO002: 2 39.100549 0.000000 34991.582671 35030.683221 :RTO003: 3 50.232265 0.000000 823.004357 873.236622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5783470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1050749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5819837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2552256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002708 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003638 :DIS : CHARGE DISTANCE ( 0.0009859 for atom 1 spin 1) 0.0005401 :BIG check (qbig,qrms,qtot) 0.329D-03 0.443D-03 0.540D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00478 DISTAN 0.0002856 :CHARG: CLM CHARGE TOTAL 3.38446 DISTAN 0.0004462 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4586 Expected 0.4724 Next 0.8849 All 0.4502 :INFO : Bounds 0.101D+00 0.200D+00 0.113D+00 0.101D+00 :DIRM : MEMORY 4/8 RESCALE 4.207 RED 0.459 PRED 0.472 NEXT 0.885 :INFO : DMIXM and Projections 0.101D+00 0.885D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.549D-03 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.423D-02 |PRATT|= 0.229D-02 ANGLE= 15.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5819152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898122 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 130.992 0.000 0.000 -130.992 partial forces :FOR003: 3.ATOM 92.377 0.000 0.000 -92.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -130.992 partial forces :FCA003: 3.ATOM 0.000 0.000 -92.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -130.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -92.377000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30486E+00 :EFG001: EFG = 0.50116 *10**21 V / m**2 V20 TOT/SRF= 0.43401 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25058 0.00000 0.00000 -0.25058 0.00000 0.00000 0.00000 -0.25058 0.00000 0.00000 -0.25058 0.00000 0.00000 0.00000 0.50116 0.00000 0.00000 0.50116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10465E+00 :EFG002: EFG = -1.72429 *10**21 V / m**2 V20 TOT/SRF= -1.49328 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86214 0.00000 0.00000 0.86214 0.00000 0.00000 0.00000 0.86214 0.00000 0.00000 0.86214 0.00000 0.00000 0.00000 -1.72429 0.00000 0.00000 -1.72429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40505E+00 :EFG003: EFG = -0.49716 *10**21 V / m**2 V20 TOT/SRF= -0.43055 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24858 0.00000 0.00000 0.24858 0.00000 0.00000 0.00000 0.24858 0.00000 0.00000 0.24858 0.00000 0.00000 0.00000 -0.49716 0.00000 0.00000 -0.49716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 567.138 0.000 0.000 -567.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 150.255 0.000 0.000 -150.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4189327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903215E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268234E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268234E-01 :DEN : DENSITY INTEGRALS = -6269.138752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41380 -0.56384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01984 0.41380 -0.39396 v5,v5c,v5x -1.31774 -0.56384 -0.75390 :VZERY:v0,v0c,v0x -0.65307 0.00000 -0.65307 v5,v5c,v5x -0.65307 0.00000 -0.65307 :VZERX:v0,v0c,v0x 0.03488 0.63670 -0.60182 v5,v5c,v5x 0.03488 0.63670 -0.60182 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5979587 -3.5979587 -3.5927539 -3.5927539 -3.5893129 :EIG00006: -3.5881796 -3.4728795 -3.4725985 -2.2203097 -2.2201947 :EIG00011: -2.2195945 -2.2195731 -2.2195714 -2.2195714 -2.2194811 :EIG00016: -2.2194811 -2.2185930 -2.2185550 -1.4106619 -1.4106619 :EIG00021: -1.4095188 -1.4090754 -1.4090754 -1.4078766 -0.5275568 :EIG00026: -0.4355811 -0.0146571 0.0524483 0.0965204 0.0965204 :EIG00031: 0.1377330 0.1755884 0.1755884 0.2440442 0.2466079 :EIG00036: 0.2860217 0.3122447 0.3122447 0.3291985 0.4280930 :EIG00041: 0.4754243 0.5158887 0.5158887 0.6295930 0.6605040 :EIG00046: 0.7261254 0.7985612 0.7985612 0.8240550 0.9735574 :EIG00051: 1.0544057 1.1099061 1.1252545 1.1252545 1.1569437 :EIG00056: 1.1569437 1.2011673 1.2389775 1.2907442 1.4048718 :EIG00061: 1.4048718 1.4628625 1.4628625 1.4713600 1.4997672 :EIG00066: 1.5788382 1.5988052 1.6446530 1.6446530 1.7026838 :EIG00071: 1.7306858 1.8853958 1.9290312 1.9376508 1.9376508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083197 0.135965 2.00000000 :BAN00031: 31 0.106279 0.178854 2.00000000 :BAN00032: 32 0.125114 0.178854 2.00000000 :BAN00033: 33 0.158031 0.210950 2.00000000 :BAN00034: 34 0.181143 0.245306 2.00000000 :BAN00035: 35 0.186834 0.282895 2.00000000 :BAN00036: 36 0.187918 0.286028 2.00000000 :BAN00037: 37 0.236889 0.314038 1.92374748 :BAN00038: 38 0.236889 0.314472 1.89293341 :BAN00039: 39 0.266720 0.405655 0.10405640 :BAN00040: 40 0.266720 0.429740 0.07927273 :BAN00041: 41 0.350549 0.512487 0.00000000 :BAN00042: 42 0.350549 0.515889 0.00000000 :BAN00043: 43 0.514983 0.681516 0.00000000 :BAN00044: 44 0.539320 0.751180 0.00000000 :BAN00045: 45 0.615189 0.783586 0.00000000 Energy to separate low and high energystates: -0.07346 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79153 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4525 6.2101 0.0277 2.1338 4.3186 0.0000 1.3219 1.2518 1.2115 2.4249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0890 -0.4887 6.0641 -3.5543 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0615 0.3884 0.0995 6.1405 0.2253 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.422874 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1991 1.623310.0160 0.0095 0.5480 1.0754 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1178 -0.4473 0.0099 -0.5950 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.0914 1.6134 0.1005 0.0543 0.2112 0.0093 0.2254 :VZZ002: EFG INSIDE SPHERE 2 = -1.700528 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0429 0.0066 2.0343 4.0523 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4611 5.9719 -1.4082 0.0035 -0.4590 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1121 0.0950 0.1147 0.1293 0.0394 0.1534 0.0059 0.1488 :VZZ003: EFG INSIDE SPHERE 3 = -0.470228 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987443224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492075351 Ry :2S 001: 2S -59.416102418 Ry :2PP001: 2P* -51.118302595 Ry :2P 001: 2P -50.200881418 Ry :3S 001: 3S -6.086733054 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 438.597 0.000 0.000 438.597 :1S 002: 1S -860.324929664 Ry :2S 002: 2S -108.457138075 Ry :2PP002: 2P* -96.813718090 Ry :2P 002: 2P -94.126430036 Ry :3S 002: 3S -13.213789586 Ry :3PP002: 3P* -9.302732873 Ry :3P 002: 3P -8.933673811 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.028 0.000 0.000 57.028 :1S 003: 1S -75.265131298 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855717 0.000000 14883.097903 14888.953620 :RTO002: 2 39.099632 0.000000 34991.582921 35030.682553 :RTO003: 3 50.233982 0.000000 823.004604 873.238586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5791194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1044963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5819152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001802 :DIS : CHARGE DISTANCE ( 0.0008701 for atom 1 spin 1) 0.0004328 :BIG check (qbig,qrms,qtot) 0.290D-03 0.377D-03 0.433D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00497 DISTAN 0.0002054 :CHARG: CLM CHARGE TOTAL 3.38445 DISTAN 0.0003740 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7809 Expected 0.8849 Next 0.3579 All 0.8317 :INFO : Bounds 0.122D+00 0.200D+00 0.279D+00 0.122D+00 :DIRM : MEMORY 5/8 RESCALE 4.245 RED 0.781 PRED 0.885 NEXT 0.358 :INFO : DMIXM and Projections 0.122D+00 0.358D+00 :DIRP : |BROYD|= 0.317D-02 |PRATT|= 0.479D-03 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.136D-01 |PRATT|= 0.229D-02 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5819850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1044841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8494116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 128.541 0.000 0.000 -128.541 partial forces :FOR003: 3.ATOM 93.227 0.000 0.000 -93.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -128.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -93.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -128.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -93.227000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30513E+00 :EFG001: EFG = 0.45589 *10**21 V / m**2 V20 TOT/SRF= 0.39481 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22795 0.00000 0.00000 -0.22795 0.00000 0.00000 0.00000 -0.22795 0.00000 0.00000 -0.22795 0.00000 0.00000 0.00000 0.45589 0.00000 0.00000 0.45589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.70583 *10**21 V / m**2 V20 TOT/SRF= -1.47729 -0.00906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85292 0.00000 0.00000 0.85292 0.00000 0.00000 0.00000 0.85292 0.00000 0.00000 0.85292 0.00000 0.00000 0.00000 -1.70583 0.00000 0.00000 -1.70583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40490E+00 :EFG003: EFG = -0.49179 *10**21 V / m**2 V20 TOT/SRF= -0.42590 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24589 0.00000 0.00000 0.24589 0.00000 0.00000 0.00000 0.24589 0.00000 0.00000 0.24589 0.00000 0.00000 0.00000 -0.49179 0.00000 0.00000 -0.49179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 554.661 0.000 0.000 -554.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 152.415 0.000 0.000 -152.415 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184646E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267585E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267585E-01 :DEN : DENSITY INTEGRALS = -6269.130103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41344 -0.56364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01951 0.41344 -0.39393 v5,v5c,v5x -1.31752 -0.56364 -0.75389 :VZERY:v0,v0c,v0x -0.65307 0.00000 -0.65307 v5,v5c,v5x -0.65307 0.00000 -0.65307 :VZERX:v0,v0c,v0x 0.03493 0.63674 -0.60181 v5,v5c,v5x 0.03493 0.63674 -0.60181 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980341 -3.5980341 -3.5928309 -3.5928309 -3.5894231 :EIG00006: -3.5882902 -3.4730919 -3.4728109 -2.2201863 -2.2200713 :EIG00011: -2.2194706 -2.2194656 -2.2194656 -2.2194492 -2.2193752 :EIG00016: -2.2193752 -2.2184933 -2.2184552 -1.4108732 -1.4108732 :EIG00021: -1.4097337 -1.4092867 -1.4092867 -1.4080913 -0.5273982 :EIG00026: -0.4354615 -0.0146648 0.0525131 0.0965864 0.0965864 :EIG00031: 0.1377854 0.1756893 0.1756893 0.2440016 0.2465144 :EIG00036: 0.2859953 0.3122762 0.3122762 0.3291757 0.4280678 :EIG00041: 0.4753886 0.5158945 0.5158945 0.6296410 0.6604904 :EIG00046: 0.7261568 0.7985039 0.7985039 0.8240916 0.9734414 :EIG00051: 1.0543476 1.1098394 1.1253819 1.1253819 1.1568975 :EIG00056: 1.1568975 1.2011614 1.2390653 1.2905821 1.4048118 :EIG00061: 1.4048118 1.4629018 1.4629018 1.4713001 1.4999442 :EIG00066: 1.5787883 1.5989056 1.6445403 1.6445403 1.7026218 :EIG00071: 1.7306418 1.8854355 1.9290421 1.9376271 1.9376271 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083278 0.136050 2.00000000 :BAN00031: 31 0.106348 0.178925 2.00000000 :BAN00032: 32 0.125197 0.178925 2.00000000 :BAN00033: 33 0.158115 0.210972 2.00000000 :BAN00034: 34 0.181183 0.245267 2.00000000 :BAN00035: 35 0.186925 0.282819 2.00000000 :BAN00036: 36 0.187909 0.286001 2.00000000 :BAN00037: 37 0.236849 0.314076 1.92371205 :BAN00038: 38 0.236849 0.314511 1.89283225 :BAN00039: 39 0.266694 0.405625 0.10417059 :BAN00040: 40 0.266694 0.429716 0.07928511 :BAN00041: 41 0.350505 0.512487 0.00000000 :BAN00042: 42 0.350505 0.515895 0.00000000 :BAN00043: 43 0.514988 0.681417 0.00000000 :BAN00044: 44 0.539190 0.751244 0.00000000 :BAN00045: 45 0.615138 0.783653 0.00000000 Energy to separate low and high energystates: -0.07332 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79153 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38377 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4523 6.2106 0.0277 2.1338 4.3185 0.0000 1.3221 1.2518 1.2116 2.4250 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4767 0.0060 -0.6922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3188 0.0616 0.3882 0.0996 6.1411 0.2253 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.416701 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1990 1.623110.0159 0.0095 0.5479 1.0752 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1178 -0.4472 0.0098 -0.5954 9.9617 -2.2194 0.0002 -2.3300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.0916 1.6132 0.1005 0.0543 0.2113 0.0093 0.2254 :VZZ002: EFG INSIDE SPHERE 2 = -1.705547 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1177 6.0867 0.0429 0.0066 2.0344 4.0523 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4613 5.9719 -1.4084 0.0035 -0.4588 0.0007 -0.4948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1121 0.0950 0.1147 0.1293 0.0394 0.1534 0.0059 0.1489 :VZZ003: EFG INSIDE SPHERE 3 = -0.470377 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988353597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492596659 Ry :2S 001: 2S -59.416512584 Ry :2PP001: 2P* -51.118731752 Ry :2P 001: 2P -50.201308812 Ry :3S 001: 3S -6.086838398 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 431.666 0.000 0.000 431.666 :1S 002: 1S -860.324889910 Ry :2S 002: 2S -108.457088530 Ry :2PP002: 2P* -96.813671392 Ry :2P 002: 2P -94.126382962 Ry :3S 002: 3S -13.213680256 Ry :3PP002: 3P* -9.302622948 Ry :3P 002: 3P -8.933562679 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.228 0.000 0.000 57.228 :1S 003: 1S -75.265434319 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854561 0.000000 14883.103008 14888.957569 :RTO002: 2 39.096587 0.000000 34991.583447 35030.680034 :RTO003: 3 50.236976 0.000000 823.005292 873.242268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5789882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1047954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5819850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1044841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8494116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001182 :DIS : CHARGE DISTANCE ( 0.0004513 for atom 1 spin 1) 0.0002998 :BIG check (qbig,qrms,qtot) 0.150D-03 0.233D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00548 DISTAN 0.0000862 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0001366 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3934 Expected 0.3579 Next 0.4592 All 0.3679 :INFO : Bounds 0.243D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.233 RED 0.393 PRED 0.358 NEXT 0.459 :INFO : DMIXM and Projections 0.200D+00 0.459D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.330D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.139D-02 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 122.995 0.000 0.000 -122.995 partial forces :FOR003: 3.ATOM 95.187 0.000 0.000 -95.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -122.995 partial forces :FCA003: 3.ATOM 0.000 0.000 -95.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -122.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -95.187000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30505E+00 :EFG001: EFG = 0.42929 *10**21 V / m**2 V20 TOT/SRF= 0.37178 -0.01913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21465 0.00000 0.00000 -0.21465 0.00000 0.00000 0.00000 -0.21465 0.00000 0.00000 -0.21465 0.00000 0.00000 0.00000 0.42929 0.00000 0.00000 0.42929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10472E+00 :EFG002: EFG = -1.70654 *10**21 V / m**2 V20 TOT/SRF= -1.47791 -0.00906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85327 0.00000 0.00000 0.85327 0.00000 0.00000 0.00000 0.85327 0.00000 0.00000 0.85327 0.00000 0.00000 0.00000 -1.70654 0.00000 0.00000 -1.70654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40495E+00 :EFG003: EFG = -0.49105 *10**21 V / m**2 V20 TOT/SRF= -0.42527 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24553 0.00000 0.00000 0.24553 0.00000 0.00000 0.00000 0.24553 0.00000 0.00000 0.24553 0.00000 0.00000 0.00000 -0.49105 0.00000 0.00000 -0.49105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 557.150 0.000 0.000 -557.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 152.026 0.000 0.000 -152.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901797E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267174E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267174E-01 :DEN : DENSITY INTEGRALS = -6269.125385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41354 -0.56376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01957 0.41354 -0.39397 v5,v5c,v5x -1.31763 -0.56376 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63673 -0.60181 v5,v5c,v5x 0.03492 0.63673 -0.60181 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980882 -3.5980882 -3.5928850 -3.5928850 -3.5894002 :EIG00006: -3.5882672 -3.4730115 -3.4727305 -2.2202707 -2.2201557 :EIG00011: -2.2195551 -2.2195498 -2.2195498 -2.2195337 -2.2194595 :EIG00016: -2.2194595 -2.2185773 -2.2185393 -1.4107914 -1.4107914 :EIG00021: -1.4096548 -1.4092048 -1.4092048 -1.4080124 -0.5274568 :EIG00026: -0.4355118 -0.0146836 0.0524521 0.0965516 0.0965516 :EIG00031: 0.1377126 0.1756462 0.1756462 0.2439972 0.2465217 :EIG00036: 0.2859242 0.3122475 0.3122475 0.3291088 0.4280464 :EIG00041: 0.4753836 0.5158746 0.5158746 0.6296024 0.6604836 :EIG00046: 0.7261501 0.7985046 0.7985046 0.8240729 0.9734521 :EIG00051: 1.0543509 1.1098357 1.1253417 1.1253417 1.1568948 :EIG00056: 1.1568948 1.2011557 1.2390433 1.2906137 1.4048183 :EIG00061: 1.4048183 1.4628960 1.4628960 1.4713119 1.4999008 :EIG00066: 1.5787820 1.5988887 1.6445653 1.6445653 1.7026181 :EIG00071: 1.7306423 1.8854210 1.9290386 1.9376207 1.9376207 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083226 0.136005 2.00000000 :BAN00031: 31 0.106309 0.178885 2.00000000 :BAN00032: 32 0.125148 0.178885 2.00000000 :BAN00033: 33 0.158067 0.210920 2.00000000 :BAN00034: 34 0.181144 0.245260 2.00000000 :BAN00035: 35 0.186875 0.282819 2.00000000 :BAN00036: 36 0.187883 0.285930 2.00000000 :BAN00037: 37 0.236833 0.314045 1.92369156 :BAN00038: 38 0.236833 0.314481 1.89285450 :BAN00039: 39 0.266675 0.405604 0.10413821 :BAN00040: 40 0.266675 0.429691 0.07931573 :BAN00041: 41 0.350472 0.512469 0.00000000 :BAN00042: 42 0.350472 0.515875 0.00000000 :BAN00043: 43 0.514968 0.681427 0.00000000 :BAN00044: 44 0.539209 0.751219 0.00000000 :BAN00045: 45 0.615146 0.783626 0.00000000 Energy to separate low and high energystates: -0.07337 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79149 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38373 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4523 6.2107 0.0277 2.1338 4.3185 0.0000 1.3219 1.2521 1.2118 2.4248 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5545 0.0695 -0.4767 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0616 0.3883 0.0995 6.1411 0.2252 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.438725 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1991 1.623110.0159 0.0095 0.5479 1.0752 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1178 -0.4472 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.0915 1.6133 0.1005 0.0543 0.2113 0.0093 0.2254 :VZZ002: EFG INSIDE SPHERE 2 = -1.706225 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0429 0.0066 2.0343 4.0523 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1121 0.0950 0.1147 0.1293 0.0394 0.1534 0.0059 0.1488 :VZZ003: EFG INSIDE SPHERE 3 = -0.470116 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990204486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492607207 Ry :2S 001: 2S -59.416518439 Ry :2PP001: 2P* -51.118737931 Ry :2P 001: 2P -50.201314969 Ry :3S 001: 3S -6.086864357 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.097 0.000 0.000 433.097 :1S 002: 1S -860.324979165 Ry :2S 002: 2S -108.457176286 Ry :2PP002: 2P* -96.813759217 Ry :2P 002: 2P -94.126470775 Ry :3S 002: 3S -13.213766811 Ry :3PP002: 3P* -9.302709175 Ry :3P 002: 3P -8.933648756 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.142 0.000 0.000 57.142 :1S 003: 1S -75.265309472 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854831 0.000000 14883.102353 14888.957185 :RTO002: 2 39.097907 0.000000 34991.583461 35030.681369 :RTO003: 3 50.235775 0.000000 823.005257 873.241032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5787262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1049055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DIS : CHARGE DISTANCE ( 0.0003778 for atom 1 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.126D-03 0.175D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00534 DISTAN 0.0000419 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0000913 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.5841 Expected 0.4592 Next 0.1815 All 0.6589 :INFO : Bounds 0.304D+00 0.200D+00 0.551D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.300 RED 0.584 PRED 0.459 NEXT 0.181 :INFO : DMIXM and Projections 0.200D+00 0.181D+00 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.163D-03 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.915D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.053 0.000 0.000 -124.053 partial forces :FOR003: 3.ATOM 94.884 0.000 0.000 -94.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.053 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.884000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30503E+00 :EFG001: EFG = 0.41452 *10**21 V / m**2 V20 TOT/SRF= 0.35899 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20726 0.00000 0.00000 -0.20726 0.00000 0.00000 0.00000 -0.20726 0.00000 0.00000 -0.20726 0.00000 0.00000 0.00000 0.41452 0.00000 0.00000 0.41452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10470E+00 :EFG002: EFG = -1.70799 *10**21 V / m**2 V20 TOT/SRF= -1.47916 -0.00907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85399 0.00000 0.00000 0.85399 0.00000 0.00000 0.00000 0.85399 0.00000 0.00000 0.85399 0.00000 0.00000 0.00000 -1.70799 0.00000 0.00000 -1.70799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49059 *10**21 V / m**2 V20 TOT/SRF= -0.42486 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24529 0.00000 0.00000 0.24529 0.00000 0.00000 0.00000 0.24529 0.00000 0.00000 0.24529 0.00000 0.00000 0.00000 -0.49059 0.00000 0.00000 -0.49059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.167 0.000 0.000 -558.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.895 0.000 0.000 -151.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266995E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266995E-01 :DEN : DENSITY INTEGRALS = -6269.126268 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41357 -0.56378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41357 -0.39398 v5,v5c,v5x -1.31765 -0.56378 -0.75387 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980567 -3.5980567 -3.5928532 -3.5928532 -3.5893271 :EIG00006: -3.5881940 -3.4729907 -3.4727096 -2.2203096 -2.2201946 :EIG00011: -2.2195942 -2.2195879 -2.2195879 -2.2195728 -2.2194976 :EIG00016: -2.2194976 -2.2186151 -2.2185770 -1.4107700 -1.4107700 :EIG00021: -1.4096342 -1.4091834 -1.4091834 -1.4079918 -0.5274778 :EIG00026: -0.4355331 -0.0146831 0.0524503 0.0965677 0.0965677 :EIG00031: 0.1377247 0.1756495 0.1756495 0.2440421 0.2465605 :EIG00036: 0.2859424 0.3122706 0.3122706 0.3291305 0.4280441 :EIG00041: 0.4753799 0.5158842 0.5158842 0.6296037 0.6604936 :EIG00046: 0.7261504 0.7985043 0.7985043 0.8240681 0.9734568 :EIG00051: 1.0543534 1.1098353 1.1253331 1.1253331 1.1568925 :EIG00056: 1.1568925 1.2011543 1.2390334 1.2906197 1.4048228 :EIG00061: 1.4048228 1.4628957 1.4628957 1.4713180 1.4998954 :EIG00066: 1.5787866 1.5988869 1.6445724 1.6445724 1.7026190 :EIG00071: 1.7306431 1.8854174 1.9290360 1.9376173 1.9376173 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083220 0.135998 2.00000000 :BAN00031: 31 0.106320 0.178875 2.00000000 :BAN00032: 32 0.125157 0.178875 2.00000000 :BAN00033: 33 0.158068 0.210943 2.00000000 :BAN00034: 34 0.181168 0.245305 2.00000000 :BAN00035: 35 0.186870 0.282853 2.00000000 :BAN00036: 36 0.187916 0.285948 2.00000000 :BAN00037: 37 0.236871 0.314068 1.92366212 :BAN00038: 38 0.236871 0.314503 1.89284530 :BAN00039: 39 0.266719 0.405619 0.10413390 :BAN00040: 40 0.266719 0.429691 0.07935869 :BAN00041: 41 0.350502 0.512479 0.00000000 :BAN00042: 42 0.350502 0.515884 0.00000000 :BAN00043: 43 0.514978 0.681427 0.00000000 :BAN00044: 44 0.539214 0.751210 0.00000000 :BAN00045: 45 0.615159 0.783626 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38376 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4523 6.2103 0.0277 2.1338 4.3185 0.0000 1.3218 1.2522 1.2118 2.4246 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0616 0.3883 0.0995 6.1408 0.2253 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.451176 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1991 1.623310.0159 0.0095 0.5480 1.0753 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.0915 1.6134 0.1005 0.0543 0.2113 0.0093 0.2254 :VZZ002: EFG INSIDE SPHERE 2 = -1.706030 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0429 0.0066 2.0343 4.0523 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1121 0.0950 0.1147 0.1293 0.0394 0.1534 0.0059 0.1489 :VZZ003: EFG INSIDE SPHERE 3 = -0.470156 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989830067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492534531 Ry :2S 001: 2S -59.416445637 Ry :2PP001: 2P* -51.118664825 Ry :2P 001: 2P -50.201241897 Ry :3S 001: 3S -6.086816220 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.714 0.000 0.000 433.714 :1S 002: 1S -860.325007980 Ry :2S 002: 2S -108.457206876 Ry :2PP002: 2P* -96.813789282 Ry :2P 002: 2P -94.126500908 Ry :3S 002: 3S -13.213805978 Ry :3PP002: 3P* -9.302748239 Ry :3P 002: 3P -8.933687913 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.110 0.000 0.000 57.110 :1S 003: 1S -75.265271363 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854808 0.000000 14883.101659 14888.956468 :RTO002: 2 39.098734 0.000000 34991.583197 35030.681931 :RTO003: 3 50.235483 0.000000 823.005254 873.240736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5790042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0000336 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.112D-04 0.195D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00529 DISTAN 0.0000150 :CHARG: CLM CHARGE TOTAL 3.38440 DISTAN 0.0000102 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2656 Expected 0.1815 Next 0.4082 All 0.1254 :INFO : Bounds 0.400D+00 0.200D+00 0.245D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 0.266 PRED 0.181 NEXT 0.408 :INFO : DMIXM and Projections 0.200D+00 0.408D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.541D-04 ANGLE= 5.0 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.114D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.453 0.000 0.000 -124.453 partial forces :FOR003: 3.ATOM 94.785 0.000 0.000 -94.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.453 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.785000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30503E+00 :EFG001: EFG = 0.41375 *10**21 V / m**2 V20 TOT/SRF= 0.35832 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20687 0.00000 0.00000 -0.20687 0.00000 0.00000 0.00000 -0.20687 0.00000 0.00000 -0.20687 0.00000 0.00000 0.00000 0.41375 0.00000 0.00000 0.41375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.70946 *10**21 V / m**2 V20 TOT/SRF= -1.48043 -0.00909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85473 0.00000 0.00000 0.85473 0.00000 0.00000 0.00000 0.85473 0.00000 0.00000 0.85473 0.00000 0.00000 0.00000 -1.70946 0.00000 0.00000 -1.70946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49040 *10**21 V / m**2 V20 TOT/SRF= -0.42470 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24520 0.00000 0.00000 0.24520 0.00000 0.00000 0.00000 0.24520 0.00000 0.00000 0.24520 0.00000 0.00000 0.00000 -0.49040 0.00000 0.00000 -0.49040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.566 0.000 0.000 -558.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.850 0.000 0.000 -151.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266961E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266961E-01 :DEN : DENSITY INTEGRALS = -6269.127004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41357 -0.56377 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41357 -0.39399 v5,v5c,v5x -1.31765 -0.56377 -0.75387 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980539 -3.5980539 -3.5928504 -3.5928504 -3.5893246 :EIG00006: -3.5881915 -3.4729942 -3.4727131 -2.2203022 -2.2201873 :EIG00011: -2.2195868 -2.2195793 -2.2195793 -2.2195655 -2.2194889 :EIG00016: -2.2194889 -2.2186060 -2.2185679 -1.4107736 -1.4107736 :EIG00021: -1.4096378 -1.4091869 -1.4091869 -1.4079954 -0.5274786 :EIG00026: -0.4355337 -0.0146811 0.0524519 0.0965681 0.0965681 :EIG00031: 0.1377269 0.1756494 0.1756494 0.2440434 0.2465623 :EIG00036: 0.2859449 0.3122715 0.3122715 0.3291332 0.4280462 :EIG00041: 0.4753801 0.5158846 0.5158846 0.6296038 0.6604930 :EIG00046: 0.7261484 0.7985057 0.7985057 0.8240674 0.9734560 :EIG00051: 1.0543539 1.1098372 1.1253322 1.1253322 1.1568928 :EIG00056: 1.1568928 1.2011538 1.2390319 1.2906231 1.4048243 :EIG00061: 1.4048243 1.4628944 1.4628944 1.4713173 1.4998948 :EIG00066: 1.5787873 1.5988856 1.6445725 1.6445725 1.7026177 :EIG00071: 1.7306438 1.8854164 1.9290359 1.9376178 1.9376178 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083221 0.135998 2.00000000 :BAN00031: 31 0.106321 0.178876 2.00000000 :BAN00032: 32 0.125157 0.178876 2.00000000 :BAN00033: 33 0.158068 0.210945 2.00000000 :BAN00034: 34 0.181169 0.245306 2.00000000 :BAN00035: 35 0.186871 0.282855 2.00000000 :BAN00036: 36 0.187918 0.285951 2.00000000 :BAN00037: 37 0.236873 0.314068 1.92366168 :BAN00038: 38 0.236873 0.314503 1.89284482 :BAN00039: 39 0.266721 0.405620 0.10413465 :BAN00040: 40 0.266721 0.429693 0.07935885 :BAN00041: 41 0.350504 0.512479 0.00000000 :BAN00042: 42 0.350504 0.515885 0.00000000 :BAN00043: 43 0.514978 0.681427 0.00000000 :BAN00044: 44 0.539215 0.751210 0.00000000 :BAN00045: 45 0.615160 0.783625 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38376 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.105361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4523 6.2103 0.0277 2.1338 4.3185 0.0000 1.3218 1.2522 1.2118 2.4246 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0616 0.3883 0.0995 6.1408 0.2253 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.451093 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1991 1.623310.0159 0.0095 0.5480 1.0753 0.0000 2.0037 2.0047 2.0027 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0812 0.0915 1.6134 0.1005 0.0543 0.2113 0.0093 0.2254 :VZZ002: EFG INSIDE SPHERE 2 = -1.705587 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0429 0.0066 2.0343 4.0523 0.0000 0.0099 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1121 0.0950 0.1147 0.1293 0.0394 0.1534 0.0059 0.1489 :VZZ003: EFG INSIDE SPHERE 3 = -0.470154 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989666231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5737400828 = 26.0917132768 sum_i Sigma_oo(i)*n(i)/2= 81.4046496816 *n/2= 81.4806509313 :EORB -0.721302653886 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492534551 Ry :2S 001: 2S -59.416445676 Ry :2PP001: 2P* -51.118664945 Ry :2P 001: 2P -50.201242009 Ry :3S 001: 3S -6.086813535 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.970 0.000 0.000 433.970 :1S 002: 1S -860.324982799 Ry :2S 002: 2S -108.457185475 Ry :2PP002: 2P* -96.813767092 Ry :2P 002: 2P -94.126478823 Ry :3S 002: 3S -13.213797030 Ry :3PP002: 3P* -9.302739403 Ry :3P 002: 3P -8.933679315 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.101 0.000 0.000 57.101 :1S 003: 1S -75.265277705 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854803 0.000000 14883.101660 14888.956463 :RTO002: 2 39.098733 0.000000 34991.582807 35030.681541 :RTO003: 3 50.235536 0.000000 823.005268 873.240804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5790230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000133 for atom 1 spin 1) 0.0000083 :BIG check (qbig,qrms,qtot) 0.444D-05 0.643D-05 0.827D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00531 DISTAN 0.0000075 :CHARG: CLM CHARGE TOTAL 3.38440 DISTAN 0.0000030 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4080 Expected 0.4082 Next 0.7100 All 0.3364 :INFO : Bounds 0.400D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 3.481 RED 0.408 PRED 0.408 NEXT 0.710 :INFO : DMIXM and Projections 0.141D+00 0.710D+00 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.166D-04 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.633D-04 |PRATT|= 0.264D-04 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.596 0.000 0.000 -124.596 partial forces :FOR003: 3.ATOM 94.749 0.000 0.000 -94.749 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.596 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.749000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30503E+00 :EFG001: EFG = 0.41368 *10**21 V / m**2 V20 TOT/SRF= 0.35826 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20684 0.00000 0.00000 -0.20684 0.00000 0.00000 0.00000 -0.20684 0.00000 0.00000 -0.20684 0.00000 0.00000 0.00000 0.41368 0.00000 0.00000 0.41368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.70999 *10**21 V / m**2 V20 TOT/SRF= -1.48089 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85499 0.00000 0.00000 0.85499 0.00000 0.00000 0.00000 0.85499 0.00000 0.00000 0.85499 0.00000 0.00000 0.00000 -1.70999 0.00000 0.00000 -1.70999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49033 *10**21 V / m**2 V20 TOT/SRF= -0.42464 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24517 0.00000 0.00000 0.24517 0.00000 0.00000 0.00000 0.24517 0.00000 0.00000 0.24517 0.00000 0.00000 0.00000 -0.49033 0.00000 0.00000 -0.49033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.692 0.000 0.000 -558.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.837 0.000 0.000 -151.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266947E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266947E-01 :DEN : DENSITY INTEGRALS = -6269.127146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41357 -0.56377 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41357 -0.39399 v5,v5c,v5x -1.31765 -0.56377 -0.75387 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980526 -3.5980526 -3.5928491 -3.5928491 -3.5893240 :EIG00006: -3.5881909 -3.4729954 -3.4727144 -2.2203011 -2.2201861 :EIG00011: -2.2195857 -2.2195777 -2.2195777 -2.2195643 -2.2194873 :EIG00016: -2.2194873 -2.2186042 -2.2185662 -1.4107748 -1.4107748 :EIG00021: -1.4096390 -1.4091882 -1.4091882 -1.4079966 -0.5274787 :EIG00026: -0.4355338 -0.0146804 0.0524527 0.0965683 0.0965683 :EIG00031: 0.1377281 0.1756495 0.1756495 0.2440437 0.2465628 :EIG00036: 0.2859463 0.3122719 0.3122719 0.3291345 0.4280470 :EIG00041: 0.4753801 0.5158848 0.5158848 0.6296040 0.6604927 :EIG00046: 0.7261477 0.7985062 0.7985062 0.8240672 0.9734555 :EIG00051: 1.0543541 1.1098378 1.1253320 1.1253320 1.1568928 :EIG00056: 1.1568928 1.2011536 1.2390315 1.2906241 1.4048247 :EIG00061: 1.4048247 1.4628939 1.4628939 1.4713169 1.4998948 :EIG00066: 1.5787875 1.5988853 1.6445724 1.6445724 1.7026172 :EIG00071: 1.7306441 1.8854161 1.9290359 1.9376180 1.9376180 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083222 0.135998 2.00000000 :BAN00031: 31 0.106321 0.178877 2.00000000 :BAN00032: 32 0.125158 0.178877 2.00000000 :BAN00033: 33 0.158068 0.210946 2.00000000 :BAN00034: 34 0.181170 0.245307 2.00000000 :BAN00035: 35 0.186872 0.282856 2.00000000 :BAN00036: 36 0.187919 0.285952 2.00000000 :BAN00037: 37 0.236874 0.314069 1.92366171 :BAN00038: 38 0.236874 0.314504 1.89284454 :BAN00039: 39 0.266722 0.405621 0.10413509 :BAN00040: 40 0.266722 0.429694 0.07935867 :BAN00041: 41 0.350505 0.512479 0.00000000 :BAN00042: 42 0.350505 0.515885 0.00000000 :BAN00043: 43 0.514978 0.681427 0.00000000 :BAN00044: 44 0.539215 0.751210 0.00000000 :BAN00045: 45 0.615160 0.783625 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2539 1.1973 2.4209 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.290288 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6118 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747629 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.003963155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492533851 Ry :2S 001: 2S -59.416445379 Ry :2PP001: 2P* -51.118664625 Ry :2P 001: 2P -50.201241690 Ry :3S 001: 3S -6.086812474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 434.053 0.000 0.000 434.053 :1S 002: 1S -860.324978557 Ry :2S 002: 2S -108.457181766 Ry :2PP002: 2P* -96.813763263 Ry :2P 002: 2P -94.126475010 Ry :3S 002: 3S -13.213795432 Ry :3PP002: 3P* -9.302737826 Ry :3P 002: 3P -8.933677780 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.098 0.000 0.000 57.098 :1S 003: 1S -75.265279404 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855666 0.000000 14883.101655 14888.957321 :RTO002: 2 39.071499 0.000000 34991.582740 35030.654239 :RTO003: 3 50.233667 0.000000 823.005271 873.238938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075419 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007491 :DIS : CHARGE DISTANCE ( 0.0054503 for atom 1 spin 1) 0.0025739 :BIG check (qbig,qrms,qtot) 0.182D-02 0.233D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00532 DISTAN 0.0010026 :CHARG: CLM CHARGE TOTAL 3.38440 DISTAN 0.0015600 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 385.6619 Expected 0.7100 Next 0.0054 All 419.2316 :INFO : Bounds 0.704D-01 0.200D+00 0.184D+02 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 3.479 RED 385.662 PRED 0.710 NEXT 0.005 :INFO : DMIXM and Projections 0.704D-01 0.542D-02 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.111D-02 ANGLE= 39.7 DEGREES :DIRB : |BROYD|= 0.796D-03 |PRATT|= 0.553D-02 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492659 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.639 0.000 0.000 -124.639 partial forces :FOR003: 3.ATOM 94.739 0.000 0.000 -94.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.639 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.639000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.739000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30505E+00 :EFG001: EFG = 0.41305 *10**21 V / m**2 V20 TOT/SRF= 0.35772 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20653 0.00000 0.00000 -0.20653 0.00000 0.00000 0.00000 -0.20653 0.00000 0.00000 -0.20653 0.00000 0.00000 0.00000 0.41305 0.00000 0.00000 0.41305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10470E+00 :EFG002: EFG = -1.70977 *10**21 V / m**2 V20 TOT/SRF= -1.48071 -0.00909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85489 0.00000 0.00000 0.85489 0.00000 0.00000 0.00000 0.85489 0.00000 0.00000 0.85489 0.00000 0.00000 0.00000 -1.70977 0.00000 0.00000 -1.70977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40495E+00 :EFG003: EFG = -0.49077 *10**21 V / m**2 V20 TOT/SRF= -0.42502 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24538 0.00000 0.00000 0.24538 0.00000 0.00000 0.00000 0.24538 0.00000 0.00000 0.24538 0.00000 0.00000 0.00000 -0.49077 0.00000 0.00000 -0.49077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.221 0.000 0.000 -558.221 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.923 0.000 0.000 -151.923 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267080E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267080E-01 :DEN : DENSITY INTEGRALS = -6269.126314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41355 -0.56376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41355 -0.39398 v5,v5c,v5x -1.31763 -0.56376 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980564 -3.5980564 -3.5928529 -3.5928529 -3.5893139 :EIG00006: -3.5881809 -3.4730011 -3.4727201 -2.2203067 -2.2201917 :EIG00011: -2.2195913 -2.2195837 -2.2195837 -2.2195699 -2.2194934 :EIG00016: -2.2194934 -2.2186105 -2.2185724 -1.4107808 -1.4107808 :EIG00021: -1.4096439 -1.4091942 -1.4091942 -1.4080015 -0.5274729 :EIG00026: -0.4355306 -0.0146791 0.0524554 0.0965753 0.0965753 :EIG00031: 0.1377287 0.1756558 0.1756558 0.2440533 0.2465679 :EIG00036: 0.2859446 0.3122778 0.3122778 0.3291310 0.4280454 :EIG00041: 0.4753796 0.5158861 0.5158861 0.6296059 0.6604978 :EIG00046: 0.7261533 0.7985035 0.7985035 0.8240701 0.9734565 :EIG00051: 1.0543522 1.1098359 1.1253386 1.1253386 1.1568913 :EIG00056: 1.1568913 1.2011522 1.2390343 1.2906145 1.4048214 :EIG00061: 1.4048214 1.4628963 1.4628963 1.4713182 1.4999029 :EIG00066: 1.5787854 1.5988911 1.6445687 1.6445687 1.7026197 :EIG00071: 1.7306431 1.8854195 1.9290356 1.9376171 1.9376171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083225 0.136001 2.00000000 :BAN00031: 31 0.106327 0.178880 2.00000000 :BAN00032: 32 0.125163 0.178880 2.00000000 :BAN00033: 33 0.158073 0.210948 2.00000000 :BAN00034: 34 0.181176 0.245316 2.00000000 :BAN00035: 35 0.186877 0.282861 2.00000000 :BAN00036: 36 0.187925 0.285951 2.00000000 :BAN00037: 37 0.236881 0.314075 1.92365239 :BAN00038: 38 0.236881 0.314510 1.89284132 :BAN00039: 39 0.266728 0.405622 0.10413897 :BAN00040: 40 0.266728 0.429693 0.07936732 :BAN00041: 41 0.350507 0.512480 0.00000000 :BAN00042: 42 0.350507 0.515886 0.00000000 :BAN00043: 43 0.514980 0.681425 0.00000000 :BAN00044: 44 0.539211 0.751212 0.00000000 :BAN00045: 45 0.615158 0.783629 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38365 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2539 1.1973 2.4208 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4767 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.286128 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6119 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747579 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484159 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004041813 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492553040 Ry :2S 001: 2S -59.416460060 Ry :2PP001: 2P* -51.118680051 Ry :2P 001: 2P -50.201257047 Ry :3S 001: 3S -6.086812545 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.763 0.000 0.000 433.763 :1S 002: 1S -860.324996025 Ry :2S 002: 2S -108.457196296 Ry :2PP002: 2P* -96.813778354 Ry :2P 002: 2P -94.126490026 Ry :3S 002: 3S -13.213801966 Ry :3PP002: 3P* -9.302744283 Ry :3P 002: 3P -8.933684084 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.123 0.000 0.000 57.123 :1S 003: 1S -75.265283212 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855567 0.000000 14883.102092 14888.957658 :RTO002: 2 39.071522 0.000000 34991.583061 35030.654584 :RTO003: 3 50.233739 0.000000 823.005236 873.238975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492659 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007441 :DIS : CHARGE DISTANCE ( 0.0053887 for atom 1 spin 1) 0.0025484 :BIG check (qbig,qrms,qtot) 0.180D-02 0.231D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00530 DISTAN 0.0009920 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0015415 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9888 Expected 0.0054 Next 0.0036 All 0.9882 :INFO : Bounds 0.713D-01 0.200D+00 0.279D+02 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 0.989 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.713D-01 0.359D-02 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.111D-02 ANGLE= 132.4 DEGREES :DIRB : |BROYD|= 0.731D-03 |PRATT|= 0.553D-02 ANGLE= 147.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.458 0.000 0.000 -124.458 partial forces :FOR003: 3.ATOM 94.800 0.000 0.000 -94.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.458 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.800000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30503E+00 :EFG001: EFG = 0.41474 *10**21 V / m**2 V20 TOT/SRF= 0.35918 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20737 0.00000 0.00000 -0.20737 0.00000 0.00000 0.00000 -0.20737 0.00000 0.00000 -0.20737 0.00000 0.00000 0.00000 0.41474 0.00000 0.00000 0.41474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.71075 *10**21 V / m**2 V20 TOT/SRF= -1.48155 -0.00911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85537 0.00000 0.00000 0.85537 0.00000 0.00000 0.00000 0.85537 0.00000 0.00000 0.85537 0.00000 0.00000 0.00000 -1.71075 0.00000 0.00000 -1.71075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49031 *10**21 V / m**2 V20 TOT/SRF= -0.42462 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24515 0.00000 0.00000 0.24515 0.00000 0.00000 0.00000 0.24515 0.00000 0.00000 0.24515 0.00000 0.00000 0.00000 -0.49031 0.00000 0.00000 -0.49031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.855 0.000 0.000 -558.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.816 0.000 0.000 -151.816 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182970E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266945E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266945E-01 :DEN : DENSITY INTEGRALS = -6269.127383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41358 -0.56377 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41358 -0.39399 v5,v5c,v5x -1.31764 -0.56377 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980510 -3.5980510 -3.5928475 -3.5928475 -3.5893257 :EIG00006: -3.5881927 -3.4729972 -3.4727162 -2.2202979 -2.2201829 :EIG00011: -2.2195825 -2.2195738 -2.2195738 -2.2195611 -2.2194835 :EIG00016: -2.2194835 -2.2186002 -2.2185621 -1.4107766 -1.4107766 :EIG00021: -1.4096408 -1.4091900 -1.4091900 -1.4079984 -0.5274785 :EIG00026: -0.4355336 -0.0146794 0.0524541 0.0965679 0.0965679 :EIG00031: 0.1377299 0.1756493 0.1756493 0.2440428 0.2465625 :EIG00036: 0.2859483 0.3122716 0.3122716 0.3291364 0.4280484 :EIG00041: 0.4753804 0.5158847 0.5158847 0.6296044 0.6604922 :EIG00046: 0.7261466 0.7985071 0.7985071 0.8240670 0.9734554 :EIG00051: 1.0543545 1.1098389 1.1253319 1.1253319 1.1568932 :EIG00056: 1.1568932 1.2011535 1.2390309 1.2906258 1.4048253 :EIG00061: 1.4048253 1.4628932 1.4628932 1.4713165 1.4998944 :EIG00066: 1.5787880 1.5988844 1.6445724 1.6445724 1.7026170 :EIG00071: 1.7306446 1.8854158 1.9290359 1.9376185 1.9376185 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083223 0.135998 2.00000000 :BAN00031: 31 0.106321 0.178878 2.00000000 :BAN00032: 32 0.125158 0.178878 2.00000000 :BAN00033: 33 0.158068 0.210947 2.00000000 :BAN00034: 34 0.181170 0.245306 2.00000000 :BAN00035: 35 0.186873 0.282856 2.00000000 :BAN00036: 36 0.187919 0.285954 2.00000000 :BAN00037: 37 0.236874 0.314069 1.92366334 :BAN00038: 38 0.236874 0.314504 1.89284479 :BAN00039: 39 0.266722 0.405621 0.10413548 :BAN00040: 40 0.266722 0.429695 0.07935639 :BAN00041: 41 0.350506 0.512479 0.00000000 :BAN00042: 42 0.350506 0.515885 0.00000000 :BAN00043: 43 0.514978 0.681427 0.00000000 :BAN00044: 44 0.539215 0.751210 0.00000000 :BAN00045: 45 0.615160 0.783625 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2539 1.1973 2.4209 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.291317 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6118 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747418 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484101 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.003904141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535074 Ry :2S 001: 2S -59.416446572 Ry :2PP001: 2P* -51.118665856 Ry :2P 001: 2P -50.201242917 Ry :3S 001: 3S -6.086812022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 434.154 0.000 0.000 434.154 :1S 002: 1S -860.324970333 Ry :2S 002: 2S -108.457174499 Ry :2PP002: 2P* -96.813755796 Ry :2P 002: 2P -94.126467569 Ry :3S 002: 3S -13.213791559 Ry :3PP002: 3P* -9.302733995 Ry :3P 002: 3P -8.933674019 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.094 0.000 0.000 57.094 :1S 003: 1S -75.265282420 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855665 0.000000 14883.101694 14888.957358 :RTO002: 2 39.071481 0.000000 34991.582647 35030.654128 :RTO003: 3 50.233693 0.000000 823.005270 873.238963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015215 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007466 :DIS : CHARGE DISTANCE ( 0.0054462 for atom 1 spin 1) 0.0025714 :BIG check (qbig,qrms,qtot) 0.182D-02 0.233D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00534 DISTAN 0.0010023 :CHARG: CLM CHARGE TOTAL 3.38440 DISTAN 0.0015593 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0110 Expected 0.0036 Next 0.0045 All 1.0115 :INFO : Bounds 0.705D-01 0.200D+00 0.224D+02 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.466 RED 1.011 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.705D-01 0.447D-02 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.111D-02 ANGLE= 149.9 DEGREES :DIRB : |BROYD|= 0.797D-03 |PRATT|= 0.553D-02 ANGLE= 157.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.701 0.000 0.000 -124.701 partial forces :FOR003: 3.ATOM 94.722 0.000 0.000 -94.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.722000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30502E+00 :EFG001: EFG = 0.41777 *10**21 V / m**2 V20 TOT/SRF= 0.36180 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20889 0.00000 0.00000 -0.20889 0.00000 0.00000 0.00000 -0.20889 0.00000 0.00000 -0.20889 0.00000 0.00000 0.00000 0.41777 0.00000 0.00000 0.41777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.70887 *10**21 V / m**2 V20 TOT/SRF= -1.47992 -0.00909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85443 0.00000 0.00000 0.85443 0.00000 0.00000 0.00000 0.85443 0.00000 0.00000 0.85443 0.00000 0.00000 0.00000 -1.70887 0.00000 0.00000 -1.70887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49011 *10**21 V / m**2 V20 TOT/SRF= -0.42445 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24505 0.00000 0.00000 0.24505 0.00000 0.00000 0.00000 0.24505 0.00000 0.00000 0.24505 0.00000 0.00000 0.00000 -0.49011 0.00000 0.00000 -0.49011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.699 0.000 0.000 -558.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.802 0.000 0.000 -151.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266868E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1266868E-01 :DEN : DENSITY INTEGRALS = -6269.127900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41359 -0.56378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01959 0.41359 -0.39399 v5,v5c,v5x -1.31765 -0.56378 -0.75387 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980453 -3.5980453 -3.5928417 -3.5928417 -3.5893391 :EIG00006: -3.5882060 -3.4729913 -3.4727102 -2.2202947 -2.2201797 :EIG00011: -2.2195792 -2.2195718 -2.2195718 -2.2195579 -2.2194815 :EIG00016: -2.2194815 -2.2185986 -2.2185606 -1.4107704 -1.4107704 :EIG00021: -1.4096356 -1.4091838 -1.4091838 -1.4079932 -0.5274804 :EIG00026: -0.4355333 -0.0146821 0.0524533 0.0965627 0.0965627 :EIG00031: 0.1377318 0.1756457 0.1756457 0.2440324 0.2465553 :EIG00036: 0.2859526 0.3122667 0.3122667 0.3291424 0.4280489 :EIG00041: 0.4753810 0.5158846 0.5158846 0.6296050 0.6604883 :EIG00046: 0.7261436 0.7985082 0.7985082 0.8240659 0.9734551 :EIG00051: 1.0543559 1.1098388 1.1253281 1.1253281 1.1568948 :EIG00056: 1.1568948 1.2011563 1.2390310 1.2906300 1.4048268 :EIG00061: 1.4048268 1.4628929 1.4628929 1.4713155 1.4998887 :EIG00066: 1.5787902 1.5988806 1.6445751 1.6445751 1.7026163 :EIG00071: 1.7306446 1.8854142 1.9290365 1.9376193 1.9376193 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083221 0.135998 2.00000000 :BAN00031: 31 0.106317 0.178875 2.00000000 :BAN00032: 32 0.125155 0.178875 2.00000000 :BAN00033: 33 0.158067 0.210946 2.00000000 :BAN00034: 34 0.181165 0.245296 2.00000000 :BAN00035: 35 0.186869 0.282849 2.00000000 :BAN00036: 36 0.187912 0.285959 2.00000000 :BAN00037: 37 0.236867 0.314064 1.92367484 :BAN00038: 38 0.236867 0.314499 1.89284719 :BAN00039: 39 0.266715 0.405620 0.10413207 :BAN00040: 40 0.266715 0.429696 0.07934590 :BAN00041: 41 0.350505 0.512479 0.00000000 :BAN00042: 42 0.350505 0.515885 0.00000000 :BAN00043: 43 0.514978 0.681428 0.00000000 :BAN00044: 44 0.539218 0.751210 0.00000000 :BAN00045: 45 0.615161 0.783624 0.00000000 Energy to separate low and high energystates: -0.07339 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2137 0.0278 2.1328 4.3191 0.0000 1.3417 1.2538 1.1972 2.4209 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.296999 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1178 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6118 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.748023 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0863 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.003847427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492508704 Ry :2S 001: 2S -59.416425702 Ry :2PP001: 2P* -51.118643974 Ry :2P 001: 2P -50.201221130 Ry :3S 001: 3S -6.086811707 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 434.050 0.000 0.000 434.050 :1S 002: 1S -860.324973540 Ry :2S 002: 2S -108.457177000 Ry :2PP002: 2P* -96.813758529 Ry :2P 002: 2P -94.126470272 Ry :3S 002: 3S -13.213789169 Ry :3PP002: 3P* -9.302731583 Ry :3P 002: 3P -8.933671519 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.083 0.000 0.000 57.083 :1S 003: 1S -75.265278266 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855766 0.000000 14883.101200 14888.956966 :RTO002: 2 39.071375 0.000000 34991.582720 35030.654095 :RTO003: 3 50.233620 0.000000 823.005296 873.238917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015529 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007561 :DIS : CHARGE DISTANCE ( 0.0055190 for atom 1 spin 1) 0.0026093 :BIG check (qbig,qrms,qtot) 0.184D-02 0.236D-02 0.261D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00534 DISTAN 0.0010145 :CHARG: CLM CHARGE TOTAL 3.38440 DISTAN 0.0015794 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0125 Expected 0.0045 Next 0.0062 All 1.0129 :INFO : Bounds 0.696D-01 0.200D+00 0.162D+02 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.465 RED 1.013 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.696D-01 0.616D-02 :DIRP : |BROYD|= 0.404D-03 |PRATT|= 0.110D-02 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.553D-02 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.649 0.000 0.000 -124.649 partial forces :FOR003: 3.ATOM 94.719 0.000 0.000 -94.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.649 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.719000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30505E+00 :EFG001: EFG = 0.40921 *10**21 V / m**2 V20 TOT/SRF= 0.35438 -0.01918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20460 0.00000 0.00000 -0.20460 0.00000 0.00000 0.00000 -0.20460 0.00000 0.00000 -0.20460 0.00000 0.00000 0.00000 0.40921 0.00000 0.00000 0.40921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.71084 *10**21 V / m**2 V20 TOT/SRF= -1.48163 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85542 0.00000 0.00000 0.85542 0.00000 0.00000 0.00000 0.85542 0.00000 0.00000 0.85542 0.00000 0.00000 0.00000 -1.71084 0.00000 0.00000 -1.71084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40495E+00 :EFG003: EFG = -0.49086 *10**21 V / m**2 V20 TOT/SRF= -0.42509 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24543 0.00000 0.00000 0.24543 0.00000 0.00000 0.00000 0.24543 0.00000 0.00000 0.24543 0.00000 0.00000 0.00000 -0.49086 0.00000 0.00000 -0.49086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.757 0.000 0.000 -558.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.864 0.000 0.000 -151.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267108E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267108E-01 :DEN : DENSITY INTEGRALS = -6269.126601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41356 -0.56376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41356 -0.39398 v5,v5c,v5x -1.31764 -0.56376 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03491 0.63672 -0.60180 v5,v5c,v5x 0.03491 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980634 -3.5980634 -3.5928599 -3.5928599 -3.5893018 :EIG00006: -3.5881688 -3.4729983 -3.4727172 -2.2203077 -2.2201927 :EIG00011: -2.2195924 -2.2195837 -2.2195837 -2.2195710 -2.2194934 :EIG00016: -2.2194934 -2.2186100 -2.2185720 -1.4107780 -1.4107780 :EIG00021: -1.4096408 -1.4091914 -1.4091914 -1.4079984 -0.5274773 :EIG00026: -0.4355346 -0.0146782 0.0524501 0.0965749 0.0965749 :EIG00031: 0.1377201 0.1756536 0.1756536 0.2440596 0.2465742 :EIG00036: 0.2859360 0.3122781 0.3122781 0.3291216 0.4280448 :EIG00041: 0.4753800 0.5158857 0.5158857 0.6296020 0.6604998 :EIG00046: 0.7261541 0.7985040 0.7985040 0.8240693 0.9734588 :EIG00051: 1.0543526 1.1098376 1.1253358 1.1253358 1.1568912 :EIG00056: 1.1568912 1.2011508 1.2390320 1.2906178 1.4048227 :EIG00061: 1.4048227 1.4628954 1.4628954 1.4713205 1.4999003 :EIG00066: 1.5787844 1.5988906 1.6445703 1.6445703 1.7026204 :EIG00071: 1.7306441 1.8854185 1.9290350 1.9376167 1.9376167 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083221 0.135997 2.00000000 :BAN00031: 31 0.106325 0.178878 2.00000000 :BAN00032: 32 0.125160 0.178878 2.00000000 :BAN00033: 33 0.158069 0.210944 2.00000000 :BAN00034: 34 0.181175 0.245322 2.00000000 :BAN00035: 35 0.186874 0.282866 2.00000000 :BAN00036: 36 0.187927 0.285942 2.00000000 :BAN00037: 37 0.236884 0.314075 1.92364431 :BAN00038: 38 0.236884 0.314510 1.89284357 :BAN00039: 39 0.266731 0.405622 0.10413651 :BAN00040: 40 0.266731 0.429691 0.07937561 :BAN00041: 41 0.350505 0.512480 0.00000000 :BAN00042: 42 0.350505 0.515886 0.00000000 :BAN00043: 43 0.514979 0.681427 0.00000000 :BAN00044: 44 0.539214 0.751210 0.00000000 :BAN00045: 45 0.615159 0.783627 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2540 1.1974 2.4208 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.280536 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6119 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747136 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004061462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492547784 Ry :2S 001: 2S -59.416459053 Ry :2PP001: 2P* -51.118678533 Ry :2P 001: 2P -50.201255574 Ry :3S 001: 3S -6.086813179 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 434.087 0.000 0.000 434.087 :1S 002: 1S -860.324981575 Ry :2S 002: 2S -108.457184801 Ry :2PP002: 2P* -96.813766178 Ry :2P 002: 2P -94.126477939 Ry :3S 002: 3S -13.213801848 Ry :3PP002: 3P* -9.302744241 Ry :3P 002: 3P -8.933684250 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.120 0.000 0.000 57.120 :1S 003: 1S -75.265278199 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855564 0.000000 14883.102003 14888.957567 :RTO002: 2 39.071650 0.000000 34991.582721 35030.654371 :RTO003: 3 50.233694 0.000000 823.005232 873.238926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007453 :DIS : CHARGE DISTANCE ( 0.0053786 for atom 1 spin 1) 0.0025355 :BIG check (qbig,qrms,qtot) 0.179D-02 0.230D-02 0.254D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00528 DISTAN 0.0009836 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0015306 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9693 Expected 0.0062 Next 0.0061 All 0.9691 :INFO : Bounds 0.718D-01 0.200D+00 0.164D+02 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 3.445 RED 0.969 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.718D-01 0.611D-02 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.110D-02 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.553D-02 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820494 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.670 0.000 0.000 -124.670 partial forces :FOR003: 3.ATOM 94.744 0.000 0.000 -94.744 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.744000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30506E+00 :EFG001: EFG = 0.40806 *10**21 V / m**2 V20 TOT/SRF= 0.35339 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20403 0.00000 0.00000 -0.20403 0.00000 0.00000 0.00000 -0.20403 0.00000 0.00000 -0.20403 0.00000 0.00000 0.00000 0.40806 0.00000 0.00000 0.40806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10470E+00 :EFG002: EFG = -1.71065 *10**21 V / m**2 V20 TOT/SRF= -1.48147 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85532 0.00000 0.00000 0.85532 0.00000 0.00000 0.00000 0.85532 0.00000 0.00000 0.85532 0.00000 0.00000 0.00000 -1.71065 0.00000 0.00000 -1.71065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40495E+00 :EFG003: EFG = -0.49089 *10**21 V / m**2 V20 TOT/SRF= -0.42512 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24544 0.00000 0.00000 0.24544 0.00000 0.00000 0.00000 0.24544 0.00000 0.00000 0.24544 0.00000 0.00000 0.00000 -0.49089 0.00000 0.00000 -0.49089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.583 0.000 0.000 -558.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.902 0.000 0.000 -151.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901792E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901792E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267136E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267136E-01 :DEN : DENSITY INTEGRALS = -6269.126577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41355 -0.56376 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01958 0.41355 -0.39398 v5,v5c,v5x -1.31764 -0.56376 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980647 -3.5980647 -3.5928613 -3.5928613 -3.5892982 :EIG00006: -3.5881651 -3.4730030 -3.4727220 -2.2203058 -2.2201908 :EIG00011: -2.2195905 -2.2195819 -2.2195819 -2.2195691 -2.2194916 :EIG00016: -2.2194916 -2.2186083 -2.2185702 -1.4107828 -1.4107828 :EIG00021: -1.4096453 -1.4091962 -1.4091962 -1.4080029 -0.5274740 :EIG00026: -0.4355323 -0.0146775 0.0524517 0.0965779 0.0965779 :EIG00031: 0.1377209 0.1756567 0.1756567 0.2440629 0.2465756 :EIG00036: 0.2859354 0.3122807 0.3122807 0.3291206 0.4280445 :EIG00041: 0.4753796 0.5158867 0.5158867 0.6296031 0.6605012 :EIG00046: 0.7261558 0.7985029 0.7985029 0.8240706 0.9734578 :EIG00051: 1.0543516 1.1098368 1.1253388 1.1253388 1.1568904 :EIG00056: 1.1568904 1.2011504 1.2390336 1.2906140 1.4048216 :EIG00061: 1.4048216 1.4628963 1.4628963 1.4713202 1.4999043 :EIG00066: 1.5787834 1.5988932 1.6445681 1.6445681 1.7026203 :EIG00071: 1.7306437 1.8854197 1.9290351 1.9376162 1.9376162 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083223 0.135999 2.00000000 :BAN00031: 31 0.106328 0.178880 2.00000000 :BAN00032: 32 0.125162 0.178880 2.00000000 :BAN00033: 33 0.158071 0.210945 2.00000000 :BAN00034: 34 0.181178 0.245325 2.00000000 :BAN00035: 35 0.186877 0.282868 2.00000000 :BAN00036: 36 0.187929 0.285941 2.00000000 :BAN00037: 37 0.236887 0.314078 1.92364055 :BAN00038: 38 0.236887 0.314513 1.89284164 :BAN00039: 39 0.266733 0.405623 0.10413878 :BAN00040: 40 0.266733 0.429691 0.07937903 :BAN00041: 41 0.350506 0.512481 0.00000000 :BAN00042: 42 0.350506 0.515887 0.00000000 :BAN00043: 43 0.514980 0.681426 0.00000000 :BAN00044: 44 0.539211 0.751212 0.00000000 :BAN00045: 45 0.615159 0.783628 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2540 1.1974 2.4207 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4767 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.278971 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6119 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747106 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484181 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004039591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492551870 Ry :2S 001: 2S -59.416463378 Ry :2PP001: 2P* -51.118682908 Ry :2P 001: 2P -50.201259943 Ry :3S 001: 3S -6.086813242 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.991 0.000 0.000 433.991 :1S 002: 1S -860.324979771 Ry :2S 002: 2S -108.457182905 Ry :2PP002: 2P* -96.813764288 Ry :2P 002: 2P -94.126476048 Ry :3S 002: 3S -13.213800038 Ry :3PP002: 3P* -9.302742430 Ry :3P 002: 3P -8.933682440 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.128 0.000 0.000 57.128 :1S 003: 1S -75.265284186 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855528 0.000000 14883.102075 14888.957602 :RTO002: 2 39.071617 0.000000 34991.582707 35030.654324 :RTO003: 3 50.233761 0.000000 823.005238 873.238999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820494 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007403 :DIS : CHARGE DISTANCE ( 0.0053528 for atom 1 spin 1) 0.0025255 :BIG check (qbig,qrms,qtot) 0.178D-02 0.229D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00528 DISTAN 0.0009810 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0015259 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9972 Expected 0.0061 Next 0.0055 All 0.9969 :INFO : Bounds 0.720D-01 0.200D+00 0.183D+02 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 0.997 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.720D-01 0.546D-02 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.110D-02 ANGLE= 155.9 DEGREES :DIRB : |BROYD|= 0.803D-03 |PRATT|= 0.553D-02 ANGLE= 156.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.592 0.000 0.000 -124.592 partial forces :FOR003: 3.ATOM 94.774 0.000 0.000 -94.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.774000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30504E+00 :EFG001: EFG = 0.41128 *10**21 V / m**2 V20 TOT/SRF= 0.35618 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20564 0.00000 0.00000 -0.20564 0.00000 0.00000 0.00000 -0.20564 0.00000 0.00000 -0.20564 0.00000 0.00000 0.00000 0.41128 0.00000 0.00000 0.41128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10469E+00 :EFG002: EFG = -1.71066 *10**21 V / m**2 V20 TOT/SRF= -1.48147 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85533 0.00000 0.00000 0.85533 0.00000 0.00000 0.00000 0.85533 0.00000 0.00000 0.85533 0.00000 0.00000 0.00000 -1.71066 0.00000 0.00000 -1.71066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40496E+00 :EFG003: EFG = -0.49056 *10**21 V / m**2 V20 TOT/SRF= -0.42484 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24528 0.00000 0.00000 0.24528 0.00000 0.00000 0.00000 0.24528 0.00000 0.00000 0.24528 0.00000 0.00000 0.00000 -0.49056 0.00000 0.00000 -0.49056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.850 0.000 0.000 -558.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.830 0.000 0.000 -151.830 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901839E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267010E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267010E-01 :DEN : DENSITY INTEGRALS = -6269.126806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41357 -0.56377 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01959 0.41357 -0.39399 v5,v5c,v5x -1.31765 -0.56377 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980584 -3.5980584 -3.5928549 -3.5928549 -3.5893134 :EIG00006: -3.5881803 -3.4729945 -3.4727134 -2.2203062 -2.2201913 :EIG00011: -2.2195909 -2.2195824 -2.2195824 -2.2195695 -2.2194920 :EIG00016: -2.2194920 -2.2186088 -2.2185707 -1.4107740 -1.4107740 :EIG00021: -1.4096376 -1.4091874 -1.4091874 -1.4079952 -0.5274799 :EIG00026: -0.4355357 -0.0146797 0.0524501 0.0965702 0.0965702 :EIG00031: 0.1377229 0.1756500 0.1756500 0.2440508 0.2465684 :EIG00036: 0.2859402 0.3122739 0.3122739 0.3291274 0.4280458 :EIG00041: 0.4753800 0.5158846 0.5158846 0.6296021 0.6604957 :EIG00046: 0.7261502 0.7985056 0.7985056 0.8240675 0.9734575 :EIG00051: 1.0543537 1.1098379 1.1253324 1.1253324 1.1568921 :EIG00056: 1.1568921 1.2011522 1.2390308 1.2906227 1.4048242 :EIG00061: 1.4048242 1.4628942 1.4628942 1.4713189 1.4998957 :EIG00066: 1.5787861 1.5988869 1.6445723 1.6445723 1.7026187 :EIG00071: 1.7306443 1.8854167 1.9290354 1.9376174 1.9376174 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083220 0.135996 2.00000000 :BAN00031: 31 0.106321 0.178876 2.00000000 :BAN00032: 32 0.125157 0.178876 2.00000000 :BAN00033: 33 0.158067 0.210944 2.00000000 :BAN00034: 34 0.181171 0.245313 2.00000000 :BAN00035: 35 0.186872 0.282861 2.00000000 :BAN00036: 36 0.187922 0.285946 2.00000000 :BAN00037: 37 0.236878 0.314071 1.92365359 :BAN00038: 38 0.236878 0.314506 1.89284492 :BAN00039: 39 0.266725 0.405621 0.10413476 :BAN00040: 40 0.266725 0.429692 0.07936673 :BAN00041: 41 0.350504 0.512479 0.00000000 :BAN00042: 42 0.350504 0.515885 0.00000000 :BAN00043: 43 0.514978 0.681427 0.00000000 :BAN00044: 44 0.539215 0.751209 0.00000000 :BAN00045: 45 0.615160 0.783625 0.00000000 Energy to separate low and high energystates: -0.07338 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3416 1.2539 1.1973 2.4208 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4768 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.285451 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0164 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6119 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747368 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004047088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492540511 Ry :2S 001: 2S -59.416451702 Ry :2PP001: 2P* -51.118671078 Ry :2P 001: 2P -50.201248130 Ry :3S 001: 3S -6.086813150 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 434.143 0.000 0.000 434.143 :1S 002: 1S -860.324981381 Ry :2S 002: 2S -108.457184677 Ry :2PP002: 2P* -96.813766094 Ry :2P 002: 2P -94.126477850 Ry :3S 002: 3S -13.213800396 Ry :3PP002: 3P* -9.302742788 Ry :3P 002: 3P -8.933682775 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.104 0.000 0.000 57.104 :1S 003: 1S -75.265275353 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855628 0.000000 14883.101809 14888.957436 :RTO002: 2 39.071609 0.000000 34991.582724 35030.654333 :RTO003: 3 50.233646 0.000000 823.005249 873.238895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1045933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007490 :DIS : CHARGE DISTANCE ( 0.0054220 for atom 1 spin 1) 0.0025567 :BIG check (qbig,qrms,qtot) 0.181D-02 0.232D-02 0.256D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00530 DISTAN 0.0009936 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0015464 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0131 Expected 0.0055 Next 0.0035 All 1.0134 :INFO : Bounds 0.710D-01 0.200D+00 0.284D+02 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 3.405 RED 1.013 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.710D-01 0.353D-02 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.109D-02 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.897D-03 |PRATT|= 0.552D-02 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5820494 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.707 0.000 0.000 -124.707 partial forces :FOR003: 3.ATOM 94.726 0.000 0.000 -94.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.707 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.707000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.726000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30506E+00 :EFG001: EFG = 0.40755 *10**21 V / m**2 V20 TOT/SRF= 0.35295 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20377 0.00000 0.00000 -0.20377 0.00000 0.00000 0.00000 -0.20377 0.00000 0.00000 -0.20377 0.00000 0.00000 0.00000 0.40755 0.00000 0.00000 0.40755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10470E+00 :EFG002: EFG = -1.71063 *10**21 V / m**2 V20 TOT/SRF= -1.48144 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85531 0.00000 0.00000 0.85531 0.00000 0.00000 0.00000 0.85531 0.00000 0.00000 0.85531 0.00000 0.00000 0.00000 -1.71063 0.00000 0.00000 -1.71063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40495E+00 :EFG003: EFG = -0.49090 *10**21 V / m**2 V20 TOT/SRF= -0.42513 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24545 0.00000 0.00000 0.24545 0.00000 0.00000 0.00000 0.24545 0.00000 0.00000 0.24545 0.00000 0.00000 0.00000 -0.49090 0.00000 0.00000 -0.49090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.437 0.000 0.000 -558.437 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 151.934 0.000 0.000 -151.934 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267154E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1267154E-01 :DEN : DENSITY INTEGRALS = -6269.126432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41355 -0.56375 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01957 0.41355 -0.39398 v5,v5c,v5x -1.31763 -0.56375 -0.75388 :VZERY:v0,v0c,v0x -0.65308 0.00000 -0.65308 v5,v5c,v5x -0.65308 0.00000 -0.65308 :VZERX:v0,v0c,v0x 0.03492 0.63672 -0.60180 v5,v5c,v5x 0.03492 0.63672 -0.60180 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980646 -3.5980646 -3.5928612 -3.5928612 -3.5892957 :EIG00006: -3.5881626 -3.4730070 -3.4727260 -2.2203057 -2.2201908 :EIG00011: -2.2195905 -2.2195819 -2.2195819 -2.2195691 -2.2194916 :EIG00016: -2.2194916 -2.2186083 -2.2185702 -1.4107869 -1.4107869 :EIG00021: -1.4096491 -1.4092002 -1.4092002 -1.4080067 -0.5274713 :EIG00026: -0.4355305 -0.0146768 0.0524537 0.0965806 0.0965806 :EIG00031: 0.1377227 0.1756593 0.1756593 0.2440655 0.2465767 :EIG00036: 0.2859363 0.3122830 0.3122830 0.3291211 0.4280445 :EIG00041: 0.4753792 0.5158874 0.5158874 0.6296044 0.6605022 :EIG00046: 0.7261570 0.7985020 0.7985020 0.8240715 0.9734566 :EIG00051: 1.0543508 1.1098361 1.1253414 1.1253414 1.1568896 :EIG00056: 1.1568896 1.2011500 1.2390348 1.2906108 1.4048205 :EIG00061: 1.4048205 1.4628970 1.4628970 1.4713198 1.4999080 :EIG00066: 1.5787828 1.5988953 1.6445661 1.6445661 1.7026200 :EIG00071: 1.7306432 1.8854208 1.9290351 1.9376158 1.9376158 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083225 0.136001 2.00000000 :BAN00031: 31 0.106330 0.178882 2.00000000 :BAN00032: 32 0.125165 0.178882 2.00000000 :BAN00033: 33 0.158073 0.210947 2.00000000 :BAN00034: 34 0.181180 0.245328 2.00000000 :BAN00035: 35 0.186879 0.282869 2.00000000 :BAN00036: 36 0.187932 0.285942 2.00000000 :BAN00037: 37 0.236889 0.314080 1.92364065 :BAN00038: 38 0.236889 0.314515 1.89284334 :BAN00039: 39 0.266735 0.405624 0.10414410 :BAN00040: 40 0.266735 0.429691 0.07938321 :BAN00041: 41 0.350507 0.512482 0.00000000 :BAN00042: 42 0.350507 0.515887 0.00000000 :BAN00043: 43 0.514981 0.681424 0.00000000 :BAN00044: 44 0.539209 0.751213 0.00000000 :BAN00045: 45 0.615158 0.783630 0.00000000 Energy to separate low and high energystates: -0.07337 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79152 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38365 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4519 6.2136 0.0278 2.1328 4.3191 0.0000 1.3415 1.2540 1.1974 2.4207 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0641 -3.5544 0.0695 -0.4767 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0985 6.1441 0.2245 0.0217 0.1435 :VZZ001: EFG INSIDE SPHERE 1 = -0.278204 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0163 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4473 0.0099 -0.5953 9.9617 -2.2195 0.0002 -2.3302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.0884 1.6119 0.0997 0.0547 0.2107 0.0094 0.2252 :VZZ002: EFG INSIDE SPHERE 2 = -1.747048 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1172 6.0864 0.0428 0.0066 2.0344 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4612 5.9719 -1.4083 0.0035 -0.4589 0.0007 -0.4949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1144 0.1276 0.0393 0.1519 0.0059 0.1477 :VZZ003: EFG INSIDE SPHERE 3 = -0.484198 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004036948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492556482 Ry :2S 001: 2S -59.416467473 Ry :2PP001: 2P* -51.118687149 Ry :2P 001: 2P -50.201264169 Ry :3S 001: 3S -6.086812720 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 433.912 0.000 0.000 433.912 :1S 002: 1S -860.324982391 Ry :2S 002: 2S -108.457184803 Ry :2PP002: 2P* -96.813766321 Ry :2P 002: 2P -94.126478063 Ry :3S 002: 3S -13.213800173 Ry :3PP002: 3P* -9.302742549 Ry :3P 002: 3P -8.933682526 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.134 0.000 0.000 57.134 :1S 003: 1S -75.265288668 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855492 0.000000 14883.102167 14888.957660 :RTO002: 2 39.071600 0.000000 34991.582757 35030.654358 :RTO003: 3 50.233815 0.000000 823.005242 873.239056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2543543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5820494 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1046046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007353 :DIS : CHARGE DISTANCE ( 0.0053306 for atom 1 spin 1) 0.0025163 :BIG check (qbig,qrms,qtot) 0.178D-02 0.228D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00528 DISTAN 0.0009790 :CHARG: CLM CHARGE TOTAL 3.38441 DISTAN 0.0015225 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9849 Expected 0.0035 Next 0.0075 All 0.9845 :INFO : Bounds 0.722D-01 0.200D+00 0.134D+02 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 0.985 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.722D-01 0.747D-02 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.114D-02 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.786D-02 |PRATT|= 0.553D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1047198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.525 0.000 0.000 -124.525 partial forces :FOR003: 3.ATOM 94.800 0.000 0.000 -94.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.525 partial forces :FCA003: 3.ATOM 0.000 0.000 -94.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -94.800000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30525E+00 :EFG001: EFG = 0.37410 *10**21 V / m**2 V20 TOT/SRF= 0.32398 -0.01919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18705 0.00000 0.00000 -0.18705 0.00000 0.00000 0.00000 -0.18705 0.00000 0.00000 -0.18705 0.00000 0.00000 0.00000 0.37410 0.00000 0.00000 0.37410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.71267 *10**21 V / m**2 V20 TOT/SRF= -1.48322 -0.00911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85633 0.00000 0.00000 0.85633 0.00000 0.00000 0.00000 0.85633 0.00000 0.00000 0.85633 0.00000 0.00000 0.00000 -1.71267 0.00000 0.00000 -1.71267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40487E+00 :EFG003: EFG = -0.49360 *10**21 V / m**2 V20 TOT/SRF= -0.42747 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24680 0.00000 0.00000 0.24680 0.00000 0.00000 0.00000 0.24680 0.00000 0.00000 0.24680 0.00000 0.00000 0.00000 -0.49360 0.00000 0.00000 -0.49360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 556.487 0.000 0.000 -556.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 152.588 0.000 0.000 -152.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268241E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1268241E-01 :DEN : DENSITY INTEGRALS = -6269.122574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41337 -0.56363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01946 0.41337 -0.39390 v5,v5c,v5x -1.31755 -0.56363 -0.75392 :VZERY:v0,v0c,v0x -0.65307 0.00000 -0.65307 v5,v5c,v5x -0.65307 0.00000 -0.65307 :VZERX:v0,v0c,v0x 0.03491 0.63671 -0.60179 v5,v5c,v5x 0.03491 0.63671 -0.60179 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5981262 -3.5981262 -3.5929236 -3.5929236 -3.5891469 :EIG00006: -3.5880139 -3.4730903 -3.4728092 -2.2203234 -2.2202085 :EIG00011: -2.2196088 -2.2195975 -2.2195975 -2.2195874 -2.2195072 :EIG00016: -2.2195072 -2.2186228 -2.2185847 -1.4108729 -1.4108729 :EIG00021: -1.4097242 -1.4092862 -1.4092862 -1.4080818 -0.5274175 :EIG00026: -0.4355023 -0.0146542 0.0524700 0.0966549 0.0966549 :EIG00031: 0.1377045 0.1757223 0.1757223 0.2441833 0.2466478 :EIG00036: 0.2858899 0.3123490 0.3123490 0.3290551 0.4280325 :EIG00041: 0.4753719 0.5159040 0.5159040 0.6296139 0.6605529 :EIG00046: 0.7262077 0.7984764 0.7984764 0.8240986 0.9734530 :EIG00051: 1.0543299 1.1098247 1.1254030 1.1254030 1.1568692 :EIG00056: 1.1568692 1.2011298 1.2390585 1.2905281 1.4047949 :EIG00061: 1.4047949 1.4629155 1.4629155 1.4713297 1.4999943 :EIG00066: 1.5787551 1.5989561 1.6445232 1.6445232 1.7026298 :EIG00071: 1.7306371 1.8854498 1.9290318 1.9376030 1.9376030 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083255 0.136025 2.00000000 :BAN00031: 31 0.106387 0.178917 2.00000000 :BAN00032: 32 0.125213 0.178917 2.00000000 :BAN00033: 33 0.158111 0.210961 2.00000000 :BAN00034: 34 0.181244 0.245441 2.00000000 :BAN00035: 35 0.186930 0.282940 2.00000000 :BAN00036: 36 0.188006 0.285896 2.00000000 :BAN00037: 37 0.236969 0.314148 1.92350857 :BAN00038: 38 0.236969 0.314583 1.89280596 :BAN00039: 39 0.266810 0.405642 0.10418346 :BAN00040: 40 0.266810 0.429680 0.07950201 :BAN00041: 41 0.350518 0.512496 0.00000000 :BAN00042: 42 0.350518 0.515904 0.00000000 :BAN00043: 43 0.514997 0.681404 0.00000000 :BAN00044: 44 0.539170 0.751232 0.00000000 :BAN00045: 45 0.615146 0.783661 0.00000000 Energy to separate low and high energystates: -0.07331 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79156 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38367 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4078 6.4518 6.2135 0.0278 2.1328 4.3190 0.0000 1.3411 1.2546 1.1979 2.4200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0889 -0.4886 6.0640 -3.5544 0.0695 -0.4767 0.0060 -0.6923 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0614 0.3878 0.0986 6.1440 0.2246 0.0217 0.1436 :VZZ001: EFG INSIDE SPHERE 1 = -0.214778 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0163 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1179 -0.4472 0.0098 -0.5955 9.9617 -2.2195 0.0002 -2.3305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.0885 1.6120 0.0997 0.0547 0.2108 0.0094 0.2253 :VZZ002: EFG INSIDE SPHERE 2 = -1.743639 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1173 6.0864 0.0428 0.0066 2.0345 4.0519 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0055 -3.4613 5.9719 -1.4084 0.0035 -0.4589 0.0007 -0.4948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1117 0.0936 0.1145 0.1276 0.0393 0.1519 0.0059 0.1478 :VZZ003: EFG INSIDE SPHERE 3 = -0.484757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.004401143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492668446 Ry :2S 001: 2S -59.416588249 Ry :2PP001: 2P* -51.118808946 Ry :2P 001: 2P -50.201385836 Ry :3S 001: 3S -6.086814191 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 432.880 0.000 0.000 432.880 :1S 002: 1S -860.325009429 Ry :2S 002: 2S -108.457203626 Ry :2PP002: 2P* -96.813785995 Ry :2P 002: 2P -94.126497619 Ry :3S 002: 3S -13.213818727 Ry :3PP002: 3P* -9.302760942 Ry :3P 002: 3P -8.933700883 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 57.348 0.000 0.000 57.348 :1S 003: 1S -75.265365700 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854466 0.000000 14883.104707 14888.959173 :RTO002: 2 39.071911 0.000000 34991.582966 35030.654878 :RTO003: 3 50.234898 0.000000 823.005177 873.240074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2544393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1047198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2551006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013050 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006355 :DIS : CHARGE DISTANCE ( 0.0046083 for atom 1 spin 1) 0.0021829 :BIG check (qbig,qrms,qtot) 0.154D-02 0.197D-02 0.218D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00507 DISTAN 0.0008516 :CHARG: CLM CHARGE TOTAL 3.38443 DISTAN 0.0013188 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8681 Expected 0.0075 Next 0.0407 All 0.8665 :INFO : Bounds 0.833D-01 0.200D+00 0.246D+01 0.833D-01 :DIRM : MEMORY 8/8 RESCALE 4.118 RED 0.868 PRED 0.007 NEXT 0.041 :INFO : DMIXM and Projections 0.833D-01 0.407D-01 :DIRP : |BROYD|= 0.126D-01 |PRATT|= 0.132D-02 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.516D-01 |PRATT|= 0.557D-02 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 123.607 0.000 0.000 -123.607 partial forces :FOR003: 3.ATOM 95.240 0.000 0.000 -95.240 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -123.607 partial forces :FCA003: 3.ATOM 0.000 0.000 -95.240 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -123.607000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -95.240000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30638E+00 :EFG001: EFG = 0.15347 *10**21 V / m**2 V20 TOT/SRF= 0.13291 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07674 0.00000 0.00000 -0.07674 0.00000 0.00000 0.00000 -0.07674 0.00000 0.00000 -0.07674 0.00000 0.00000 0.00000 0.15347 0.00000 0.00000 0.15347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10489E+00 :EFG002: EFG = -1.72784 *10**21 V / m**2 V20 TOT/SRF= -1.49635 -0.00925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86392 0.00000 0.00000 0.86392 0.00000 0.00000 0.00000 0.86392 0.00000 0.00000 0.86392 0.00000 0.00000 0.00000 -1.72784 0.00000 0.00000 -1.72784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40438E+00 :EFG003: EFG = -0.51101 *10**21 V / m**2 V20 TOT/SRF= -0.44255 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 -0.51101 0.00000 0.00000 -0.51101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.826 0.000 0.000 -545.826 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.506 0.000 0.000 -156.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900895E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275062E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275062E-01 :DEN : DENSITY INTEGRALS = -6269.097128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41226 -0.56290 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01882 0.41226 -0.39345 v5,v5c,v5x -1.31708 -0.56290 -0.75418 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63663 -0.60175 v5,v5c,v5x 0.03488 0.63663 -0.60175 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5985404 -3.5985404 -3.5933429 -3.5933429 -3.5881793 :EIG00006: -3.5870462 -3.4735906 -3.4733095 -2.2204628 -2.2203478 :EIG00011: -2.2197525 -2.2197311 -2.2197216 -2.2197216 -2.2196312 :EIG00016: -2.2196312 -2.2187391 -2.2187010 -1.4113913 -1.4113913 :EIG00021: -1.4101725 -1.4098040 -1.4098040 -1.4085296 -0.5270999 :EIG00026: -0.4353441 -0.0145139 0.0525499 0.0971154 0.0971154 :EIG00031: 0.1375570 0.1761056 0.1761056 0.2449406 0.2471132 :EIG00036: 0.2855656 0.3127601 0.3127601 0.3286053 0.4279508 :EIG00041: 0.4753263 0.5160025 0.5160025 0.6296579 0.6608758 :EIG00046: 0.7265291 0.7983163 0.7983163 0.8242647 0.9734419 :EIG00051: 1.0542010 1.1097559 1.1257779 1.1257779 1.1567409 :EIG00056: 1.1567409 1.2009970 1.2391981 1.2900179 1.4046358 :EIG00061: 1.4046358 1.4630291 1.4630291 1.4714015 1.5005251 :EIG00066: 1.5785777 1.5993358 1.6442617 1.6442617 1.7026955 :EIG00071: 1.7306016 1.8856298 1.9290087 1.9375207 1.9375207 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083422 0.136161 2.00000000 :BAN00031: 31 0.106738 0.179115 2.00000000 :BAN00032: 32 0.125497 0.179115 2.00000000 :BAN00033: 33 0.158331 0.211032 2.00000000 :BAN00034: 34 0.181635 0.246169 2.00000000 :BAN00035: 35 0.187486 0.283397 2.00000000 :BAN00036: 36 0.188470 0.285572 2.00000000 :BAN00037: 37 0.237483 0.314568 1.92268121 :BAN00038: 38 0.237483 0.315005 1.89261163 :BAN00039: 39 0.267280 0.405749 0.10443472 :BAN00040: 40 0.267280 0.429603 0.08027244 :BAN00041: 41 0.350582 0.512582 0.00000000 :BAN00042: 42 0.350582 0.516002 0.00000000 :BAN00043: 43 0.515092 0.681282 0.00000000 :BAN00044: 44 0.538931 0.751342 0.00000000 :BAN00045: 45 0.615072 0.783844 0.00000000 Energy to separate low and high energystates: -0.07296 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79175 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38380 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4074 6.4513 6.2128 0.0277 2.1327 4.3186 0.0000 1.3380 1.2586 1.2010 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4765 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3187 0.0616 0.3873 0.0988 6.1434 0.2249 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.202187 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.622310.0163 0.0096 0.5477 1.0746 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1183 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.0890 1.6126 0.1000 0.0546 0.2113 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.721004 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0866 0.0428 0.0066 2.0345 4.0521 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0939 0.1146 0.1279 0.0394 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.488264 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.007263993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9570212934 = 26.1420793314 sum_i Sigma_oo(i)*n(i)/2= 81.7192513021 *n/2= 81.7153965883 :EORB -0.699468328316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493375749 Ry :2S 001: 2S -59.417356436 Ry :2PP001: 2P* -51.119582955 Ry :2P 001: 2P -50.202159072 Ry :3S 001: 3S -6.086831075 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.336 0.000 0.000 427.336 :1S 002: 1S -860.325187692 Ry :2S 002: 2S -108.457332843 Ry :2PP002: 2P* -96.813919745 Ry :2P 002: 2P -94.126630729 Ry :3S 002: 3S -13.213962313 Ry :3PP002: 3P* -9.302903549 Ry :3P 002: 3P -8.933843531 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.682 0.000 0.000 58.682 :1S 003: 1S -75.265808756 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848007 0.000000 14883.120609 14888.968616 :RTO002: 2 39.074522 0.000000 34991.583900 35030.658423 :RTO003: 3 50.241352 0.000000 823.004715 873.246067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5796383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481604 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0001698 for atom 1 spin 1) 0.0001063 :BIG check (qbig,qrms,qtot) 0.566D-04 0.820D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00370 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000427 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0582 Expected 0.0407 Next 0.9940 All 0.0358 :INFO : Bounds 0.167D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 0.058 PRED 0.041 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.113D-03 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.252D-03 |PRATT|= 0.240D-03 ANGLE= 3.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.490 0.000 0.000 -118.490 partial forces :FOR003: 3.ATOM 97.824 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.490 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.490000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.824000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30637E+00 :EFG001: EFG = 0.15469 *10**21 V / m**2 V20 TOT/SRF= 0.13397 -0.01938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07734 0.00000 0.00000 -0.07734 0.00000 0.00000 0.00000 -0.07734 0.00000 0.00000 -0.07734 0.00000 0.00000 0.00000 0.15469 0.00000 0.00000 0.15469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10488E+00 :EFG002: EFG = -1.72772 *10**21 V / m**2 V20 TOT/SRF= -1.49625 -0.00926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86386 0.00000 0.00000 0.86386 0.00000 0.00000 0.00000 0.86386 0.00000 0.00000 0.86386 0.00000 0.00000 0.00000 -1.72772 0.00000 0.00000 -1.72772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40439E+00 :EFG003: EFG = -0.51084 *10**21 V / m**2 V20 TOT/SRF= -0.44240 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25542 0.00000 0.00000 0.25542 0.00000 0.00000 0.00000 0.25542 0.00000 0.00000 0.25542 0.00000 0.00000 0.00000 -0.51084 0.00000 0.00000 -0.51084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.375 0.000 0.000 -546.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.423 0.000 0.000 -156.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274984E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274984E-01 :DEN : DENSITY INTEGRALS = -6269.096335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41228 -0.56291 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01882 0.41228 -0.39346 v5,v5c,v5x -1.31709 -0.56291 -0.75418 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63663 -0.60175 v5,v5c,v5x 0.03488 0.63663 -0.60175 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5985411 -3.5985411 -3.5933436 -3.5933436 -3.5881844 :EIG00006: -3.5870513 -3.4735807 -3.4732996 -2.2204782 -2.2203632 :EIG00011: -2.2197679 -2.2197465 -2.2197363 -2.2197363 -2.2196460 :EIG00016: -2.2196460 -2.2187536 -2.2187155 -1.4113811 -1.4113811 :EIG00021: -1.4101627 -1.4097938 -1.4097938 -1.4085198 -0.5271076 :EIG00026: -0.4353511 -0.0145155 0.0525463 0.0971092 0.0971092 :EIG00031: 0.1375538 0.1760990 0.1760990 0.2449356 0.2471109 :EIG00036: 0.2855641 0.3127551 0.3127551 0.3286040 0.4279500 :EIG00041: 0.4753251 0.5159986 0.5159986 0.6296549 0.6608725 :EIG00046: 0.7265251 0.7983177 0.7983177 0.8242613 0.9734416 :EIG00051: 1.0542026 1.1097561 1.1257727 1.1257727 1.1567405 :EIG00056: 1.1567405 1.2009962 1.2391941 1.2900238 1.4046369 :EIG00061: 1.4046369 1.4630271 1.4630271 1.4714011 1.5005192 :EIG00066: 1.5785781 1.5993316 1.6442651 1.6442651 1.7026935 :EIG00071: 1.7306024 1.8856279 1.9290085 1.9375203 1.9375203 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083418 0.136156 2.00000000 :BAN00031: 31 0.106732 0.179112 2.00000000 :BAN00032: 32 0.125492 0.179112 2.00000000 :BAN00033: 33 0.158325 0.211028 2.00000000 :BAN00034: 34 0.181631 0.246164 2.00000000 :BAN00035: 35 0.187480 0.283395 2.00000000 :BAN00036: 36 0.188466 0.285570 2.00000000 :BAN00037: 37 0.237479 0.314562 1.92268515 :BAN00038: 38 0.237479 0.315000 1.89261463 :BAN00039: 39 0.267275 0.405747 0.10443176 :BAN00040: 40 0.267275 0.429602 0.08026846 :BAN00041: 41 0.350579 0.512578 0.00000000 :BAN00042: 42 0.350579 0.515999 0.00000000 :BAN00043: 43 0.515088 0.681282 0.00000000 :BAN00044: 44 0.538933 0.751339 0.00000000 :BAN00045: 45 0.615073 0.783841 0.00000000 Energy to separate low and high energystates: -0.07296 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79174 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2152 0.0277 2.1326 4.3185 0.0000 1.3391 1.2585 1.2027 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1459 0.2247 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.228327 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621610.0162 0.0096 0.5476 1.0740 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1183 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.0889 1.6119 0.0999 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.742269 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1277 0.0394 0.1520 0.0059 0.1479 :VZZ003: EFG INSIDE SPHERE 3 = -0.489663 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.009074675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493366202 Ry :2S 001: 2S -59.417350788 Ry :2PP001: 2P* -51.119576745 Ry :2P 001: 2P -50.202152913 Ry :3S 001: 3S -6.086832914 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.675 0.000 0.000 427.675 :1S 002: 1S -860.325212354 Ry :2S 002: 2S -108.457354477 Ry :2PP002: 2P* -96.813941905 Ry :2P 002: 2P -94.126652819 Ry :3S 002: 3S -13.213977855 Ry :3PP002: 3P* -9.302919018 Ry :3P 002: 3P -8.933858882 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.667 0.000 0.000 58.667 :1S 003: 1S -75.265790812 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846479 0.000000 14883.120326 14888.966805 :RTO002: 2 39.074269 0.000000 34991.584078 35030.658346 :RTO003: 3 50.240924 0.000000 823.004731 873.245655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8474015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002075 :DIS : CHARGE DISTANCE ( 0.0017265 for atom 1 spin 1) 0.0009045 :BIG check (qbig,qrms,qtot) 0.576D-03 0.778D-03 0.904D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00369 DISTAN 0.0001452 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003793 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 6.4759 Expected 0.9940 Next 0.1229 All 7.8767 :INFO : Bounds 0.503D-01 0.200D+00 0.813D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 6.476 PRED 0.994 NEXT 0.123 :INFO : DMIXM and Projections 0.503D-01 0.123D+00 :DIRP : |BROYD|= 0.610D-04 |PRATT|= 0.129D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.949D-03 ANGLE= 125.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.700 0.000 0.000 -118.700 partial forces :FOR003: 3.ATOM 97.756 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.700000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.756000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30638E+00 :EFG001: EFG = 0.15372 *10**21 V / m**2 V20 TOT/SRF= 0.13313 -0.01938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07686 0.00000 0.00000 -0.07686 0.00000 0.00000 0.00000 -0.07686 0.00000 0.00000 -0.07686 0.00000 0.00000 0.00000 0.15372 0.00000 0.00000 0.15372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10488E+00 :EFG002: EFG = -1.72774 *10**21 V / m**2 V20 TOT/SRF= -1.49626 -0.00925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86387 0.00000 0.00000 0.86387 0.00000 0.00000 0.00000 0.86387 0.00000 0.00000 0.86387 0.00000 0.00000 0.00000 -1.72774 0.00000 0.00000 -1.72774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40438E+00 :EFG003: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.092 0.000 0.000 -546.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.469 0.000 0.000 -156.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275034E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275034E-01 :DEN : DENSITY INTEGRALS = -6269.096499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56290 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01882 0.41227 -0.39345 v5,v5c,v5x -1.31709 -0.56290 -0.75418 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63663 -0.60175 v5,v5c,v5x 0.03488 0.63663 -0.60175 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5985466 -3.5985466 -3.5933491 -3.5933491 -3.5881854 :EIG00006: -3.5870523 -3.4735857 -3.4733046 -2.2204695 -2.2203546 :EIG00011: -2.2197593 -2.2197379 -2.2197281 -2.2197281 -2.2196377 :EIG00016: -2.2196377 -2.2187454 -2.2187073 -1.4113863 -1.4113863 :EIG00021: -1.4101676 -1.4097990 -1.4097990 -1.4085247 -0.5271034 :EIG00026: -0.4353472 -0.0145151 0.0525460 0.0971105 0.0971105 :EIG00031: 0.1375511 0.1761012 0.1761012 0.2449354 0.2471098 :EIG00036: 0.2855597 0.3127554 0.3127554 0.3285991 0.4279497 :EIG00041: 0.4753258 0.5159992 0.5159992 0.6296549 0.6608736 :EIG00046: 0.7265274 0.7983168 0.7983168 0.8242631 0.9734416 :EIG00051: 1.0542014 1.1097558 1.1257752 1.1257752 1.1567406 :EIG00056: 1.1567406 1.2009963 1.2391965 1.2900207 1.4046360 :EIG00061: 1.4046360 1.4630281 1.4630281 1.4714013 1.5005220 :EIG00066: 1.5785768 1.5993340 1.6442631 1.6442631 1.7026943 :EIG00071: 1.7306019 1.8856289 1.9290087 1.9375204 1.9375204 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083419 0.136158 2.00000000 :BAN00031: 31 0.106733 0.179114 2.00000000 :BAN00032: 32 0.125492 0.179114 2.00000000 :BAN00033: 33 0.158326 0.211026 2.00000000 :BAN00034: 34 0.181630 0.246164 2.00000000 :BAN00035: 35 0.187481 0.283394 2.00000000 :BAN00036: 36 0.188465 0.285566 2.00000000 :BAN00037: 37 0.237478 0.314563 1.92268336 :BAN00038: 38 0.237478 0.315001 1.89261431 :BAN00039: 39 0.267274 0.405746 0.10443285 :BAN00040: 40 0.267274 0.429601 0.08026948 :BAN00041: 41 0.350577 0.512579 0.00000000 :BAN00042: 42 0.350577 0.515999 0.00000000 :BAN00043: 43 0.515089 0.681282 0.00000000 :BAN00044: 44 0.538932 0.751341 0.00000000 :BAN00045: 45 0.615071 0.783842 0.00000000 Energy to separate low and high energystates: -0.07296 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79174 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2153 0.0277 2.1326 4.3185 0.0000 1.3391 1.2585 1.2028 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4765 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1459 0.2247 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.229722 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848098 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621610.0162 0.0096 0.5476 1.0740 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1183 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.0889 1.6119 0.0999 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.742344 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1277 0.0394 0.1520 0.0059 0.1479 :VZZ003: EFG INSIDE SPHERE 3 = -0.489671 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.009020554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493378924 Ry :2S 001: 2S -59.417361661 Ry :2PP001: 2P* -51.119587933 Ry :2P 001: 2P -50.202164071 Ry :3S 001: 3S -6.086837289 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.500 0.000 0.000 427.500 :1S 002: 1S -860.325198852 Ry :2S 002: 2S -108.457342524 Ry :2PP002: 2P* -96.813929679 Ry :2P 002: 2P -94.126640630 Ry :3S 002: 3S -13.213969144 Ry :3PP002: 3P* -9.302910347 Ry :3P 002: 3P -8.933850274 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265799957 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846461 0.000000 14883.120528 14888.966989 :RTO002: 2 39.074145 0.000000 34991.583983 35030.658128 :RTO003: 3 50.241001 0.000000 823.004723 873.245724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8473847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1054885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002087 :DIS : CHARGE DISTANCE ( 0.0017606 for atom 1 spin 1) 0.0009224 :BIG check (qbig,qrms,qtot) 0.587D-03 0.794D-03 0.922D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00369 DISTAN 0.0001486 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003881 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0236 Expected 0.1229 Next 0.0627 All 1.0232 :INFO : Bounds 0.492D-01 0.200D+00 0.159D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 1.024 PRED 0.123 NEXT 0.063 :INFO : DMIXM and Projections 0.492D-01 0.627D-01 :DIRP : |BROYD|= 0.494D-03 |PRATT|= 0.132D-03 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.950D-03 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.592 0.000 0.000 -118.592 partial forces :FOR003: 3.ATOM 97.793 0.000 0.000 -97.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.793000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30637E+00 :EFG001: EFG = 0.15697 *10**21 V / m**2 V20 TOT/SRF= 0.13594 -0.01938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07848 0.00000 0.00000 -0.07848 0.00000 0.00000 0.00000 -0.07848 0.00000 0.00000 -0.07848 0.00000 0.00000 0.00000 0.15697 0.00000 0.00000 0.15697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10486E+00 :EFG002: EFG = -1.72796 *10**21 V / m**2 V20 TOT/SRF= -1.49646 -0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86398 0.00000 0.00000 0.86398 0.00000 0.00000 0.00000 0.86398 0.00000 0.00000 0.86398 0.00000 0.00000 0.00000 -1.72796 0.00000 0.00000 -1.72796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40439E+00 :EFG003: EFG = -0.51044 *10**21 V / m**2 V20 TOT/SRF= -0.44205 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25522 0.00000 0.00000 0.25522 0.00000 0.00000 0.00000 0.25522 0.00000 0.00000 0.25522 0.00000 0.00000 0.00000 -0.51044 0.00000 0.00000 -0.51044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.775 0.000 0.000 -547.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.239 0.000 0.000 -156.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274802E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274802E-01 :DEN : DENSITY INTEGRALS = -6269.095311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41230 -0.56289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01882 0.41230 -0.39348 v5,v5c,v5x -1.31709 -0.56289 -0.75420 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63662 -0.60174 v5,v5c,v5x 0.03488 0.63662 -0.60174 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5985080 -3.5985080 -3.5933102 -3.5933102 -3.5881560 :EIG00006: -3.5870228 -3.4735638 -3.4732827 -2.2205298 -2.2204149 :EIG00011: -2.2198198 -2.2197985 -2.2197857 -2.2197857 -2.2196953 :EIG00016: -2.2196953 -2.2188021 -2.2187640 -1.4113637 -1.4113637 :EIG00021: -1.4101453 -1.4097764 -1.4097764 -1.4085024 -0.5271250 :EIG00026: -0.4353699 -0.0145140 0.0525538 0.0971143 0.0971143 :EIG00031: 0.1375748 0.1760966 0.1760966 0.2449548 0.2471289 :EIG00036: 0.2855925 0.3127660 0.3127660 0.3286333 0.4279515 :EIG00041: 0.4753199 0.5159992 0.5159992 0.6296590 0.6608728 :EIG00046: 0.7265173 0.7983201 0.7983201 0.8242546 0.9734405 :EIG00051: 1.0542072 1.1097566 1.1257664 1.1257664 1.1567377 :EIG00056: 1.1567377 1.2009935 1.2391830 1.2900312 1.4046396 :EIG00061: 1.4046396 1.4630235 1.4630235 1.4714009 1.5005147 :EIG00066: 1.5785832 1.5993250 1.6442705 1.6442705 1.7026901 :EIG00071: 1.7306044 1.8856254 1.9290070 1.9375180 1.9375180 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083419 0.136151 2.00000000 :BAN00031: 31 0.106736 0.179108 2.00000000 :BAN00032: 32 0.125497 0.179108 2.00000000 :BAN00033: 33 0.158325 0.211049 2.00000000 :BAN00034: 34 0.181647 0.246184 2.00000000 :BAN00035: 35 0.187490 0.283410 2.00000000 :BAN00036: 36 0.188485 0.285599 2.00000000 :BAN00037: 37 0.237500 0.314573 1.92267973 :BAN00038: 38 0.237500 0.315010 1.89261016 :BAN00039: 39 0.267298 0.405756 0.10443196 :BAN00040: 40 0.267298 0.429605 0.08027814 :BAN00041: 41 0.350602 0.512579 0.00000000 :BAN00042: 42 0.350602 0.515999 0.00000000 :BAN00043: 43 0.515089 0.681278 0.00000000 :BAN00044: 44 0.538935 0.751332 0.00000000 :BAN00045: 45 0.615079 0.783839 0.00000000 Energy to separate low and high energystates: -0.07297 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79176 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2150 0.0277 2.1326 4.3185 0.0000 1.3391 1.2584 1.2027 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5544 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1456 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.226850 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1183 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.0889 1.6120 0.0999 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.741423 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4617 5.9719 -1.4088 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1277 0.0394 0.1520 0.0059 0.1479 :VZZ003: EFG INSIDE SPHERE 3 = -0.489691 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.009268269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493297647 Ry :2S 001: 2S -59.417293085 Ry :2PP001: 2P* -51.119517440 Ry :2P 001: 2P -50.202093751 Ry :3S 001: 3S -6.086799746 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.568 0.000 0.000 428.568 :1S 002: 1S -860.325292418 Ry :2S 002: 2S -108.457424755 Ry :2PP002: 2P* -96.814013827 Ry :2P 002: 2P -94.126724521 Ry :3S 002: 3S -13.214030064 Ry :3PP002: 3P* -9.302970986 Ry :3P 002: 3P -8.933910498 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.637 0.000 0.000 58.637 :1S 003: 1S -75.265750114 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846443 0.000000 14883.119412 14888.965854 :RTO002: 2 39.075043 0.000000 34991.584624 35030.659667 :RTO003: 3 50.240643 0.000000 823.004780 873.245423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001872 :DIS : CHARGE DISTANCE ( 0.0014986 for atom 1 spin 1) 0.0007748 :BIG check (qbig,qrms,qtot) 0.500D-03 0.669D-03 0.775D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00364 DISTAN 0.0001168 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003255 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8128 Expected 0.0627 Next 0.0754 All 0.8376 :INFO : Bounds 0.587D-01 0.200D+00 0.133D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 4.099 RED 0.813 PRED 0.063 NEXT 0.075 :INFO : DMIXM and Projections 0.587D-01 0.754D-01 :DIRP : |BROYD|= 0.208D-04 |PRATT|= 0.127D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.789D-04 |PRATT|= 0.950D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.207 0.000 0.000 -119.207 partial forces :FOR003: 3.ATOM 97.602 0.000 0.000 -97.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.207 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.602000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30638E+00 :EFG001: EFG = 0.15733 *10**21 V / m**2 V20 TOT/SRF= 0.13625 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07866 0.00000 0.00000 -0.07866 0.00000 0.00000 0.00000 -0.07866 0.00000 0.00000 -0.07866 0.00000 0.00000 0.00000 0.15733 0.00000 0.00000 0.15733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10486E+00 :EFG002: EFG = -1.72810 *10**21 V / m**2 V20 TOT/SRF= -1.49658 -0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86405 0.00000 0.00000 0.86405 0.00000 0.00000 0.00000 0.86405 0.00000 0.00000 0.86405 0.00000 0.00000 0.00000 -1.72810 0.00000 0.00000 -1.72810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40439E+00 :EFG003: EFG = -0.51042 *10**21 V / m**2 V20 TOT/SRF= -0.44204 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 -0.51042 0.00000 0.00000 -0.51042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.697 0.000 0.000 -547.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.255 0.000 0.000 -156.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :DEN : DENSITY INTEGRALS = -6269.095637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41230 -0.56289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01882 0.41230 -0.39348 v5,v5c,v5x -1.31708 -0.56289 -0.75420 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63662 -0.60174 v5,v5c,v5x 0.03488 0.63662 -0.60174 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5985006 -3.5985006 -3.5933029 -3.5933029 -3.5881504 :EIG00006: -3.5870172 -3.4735682 -3.4732871 -2.2205280 -2.2204131 :EIG00011: -2.2198181 -2.2197967 -2.2197839 -2.2197839 -2.2196935 :EIG00016: -2.2196935 -2.2188002 -2.2187621 -1.4113681 -1.4113681 :EIG00021: -1.4101496 -1.4097808 -1.4097808 -1.4085067 -0.5271229 :EIG00026: -0.4353686 -0.0145127 0.0525583 0.0971187 0.0971187 :EIG00031: 0.1375820 0.1761002 0.1761002 0.2449599 0.2471323 :EIG00036: 0.2855999 0.3127706 0.3127706 0.3286409 0.4279526 :EIG00041: 0.4753194 0.5160014 0.5160014 0.6296619 0.6608741 :EIG00046: 0.7265179 0.7983198 0.7983198 0.8242552 0.9734396 :EIG00051: 1.0542070 1.1097566 1.1257686 1.1257686 1.1567373 :EIG00056: 1.1567373 1.2009936 1.2391836 1.2900291 1.4046394 :EIG00061: 1.4046394 1.4630239 1.4630239 1.4714005 1.5005177 :EIG00066: 1.5785839 1.5993262 1.6442690 1.6442690 1.7026901 :EIG00071: 1.7306042 1.8856260 1.9290070 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083422 0.136153 2.00000000 :BAN00031: 31 0.106740 0.179110 2.00000000 :BAN00032: 32 0.125502 0.179110 2.00000000 :BAN00033: 33 0.158329 0.211056 2.00000000 :BAN00034: 34 0.181652 0.246189 2.00000000 :BAN00035: 35 0.187495 0.283414 2.00000000 :BAN00036: 36 0.188490 0.285606 2.00000000 :BAN00037: 37 0.237506 0.314577 1.92268015 :BAN00038: 38 0.237506 0.315015 1.89261022 :BAN00039: 39 0.267304 0.405759 0.10443695 :BAN00040: 40 0.267304 0.429606 0.08028218 :BAN00041: 41 0.350608 0.512581 0.00000000 :BAN00042: 42 0.350608 0.516001 0.00000000 :BAN00043: 43 0.515091 0.681277 0.00000000 :BAN00044: 44 0.538934 0.751332 0.00000000 :BAN00045: 45 0.615079 0.783840 0.00000000 Energy to separate low and high energystates: -0.07297 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79176 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2150 0.0277 2.1326 4.3185 0.0000 1.3391 1.2584 1.2027 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1456 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.226409 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.0889 1.6120 0.0999 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.741355 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254779 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4617 5.9719 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1277 0.0394 0.1520 0.0059 0.1479 :VZZ003: EFG INSIDE SPHERE 3 = -0.489713 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.009109171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493294872 Ry :2S 001: 2S -59.417288617 Ry :2PP001: 2P* -51.119513216 Ry :2P 001: 2P -50.202089505 Ry :3S 001: 3S -6.086792997 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.530 0.000 0.000 428.530 :1S 002: 1S -860.325289072 Ry :2S 002: 2S -108.457421702 Ry :2PP002: 2P* -96.814010712 Ry :2P 002: 2P -94.126721415 Ry :3S 002: 3S -13.214028167 Ry :3PP002: 3P* -9.302969104 Ry :3P 002: 3P -8.933908640 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.640 0.000 0.000 58.640 :1S 003: 1S -75.265755917 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846412 0.000000 14883.119443 14888.965854 :RTO002: 2 39.075042 0.000000 34991.584586 35030.659629 :RTO003: 3 50.240708 0.000000 823.004788 873.245496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475322 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001797 :DIS : CHARGE DISTANCE ( 0.0014633 for atom 1 spin 1) 0.0007567 :BIG check (qbig,qrms,qtot) 0.488D-03 0.654D-03 0.757D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00365 DISTAN 0.0001148 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003184 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9803 Expected 0.0754 Next 0.0761 All 0.9784 :INFO : Bounds 0.600D-01 0.200D+00 0.131D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 0.980 PRED 0.075 NEXT 0.076 :INFO : DMIXM and Projections 0.600D-01 0.761D-01 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.131D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.951D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5825256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482032 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.167 0.000 0.000 -119.167 partial forces :FOR003: 3.ATOM 97.615 0.000 0.000 -97.615 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.615000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30639E+00 :EFG001: EFG = 0.15818 *10**21 V / m**2 V20 TOT/SRF= 0.13699 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07909 0.00000 0.00000 -0.07909 0.00000 0.00000 0.00000 -0.07909 0.00000 0.00000 -0.07909 0.00000 0.00000 0.00000 0.15818 0.00000 0.00000 0.15818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10486E+00 :EFG002: EFG = -1.72846 *10**21 V / m**2 V20 TOT/SRF= -1.49689 -0.00931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86423 0.00000 0.00000 0.86423 0.00000 0.00000 0.00000 0.86423 0.00000 0.00000 0.86423 0.00000 0.00000 0.00000 -1.72846 0.00000 0.00000 -1.72846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40438E+00 :EFG003: EFG = -0.51040 *10**21 V / m**2 V20 TOT/SRF= -0.44202 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25520 0.00000 0.00000 0.25520 0.00000 0.00000 0.00000 0.25520 0.00000 0.00000 0.25520 0.00000 0.00000 0.00000 -0.51040 0.00000 0.00000 -0.51040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.571 0.000 0.000 -547.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.282 0.000 0.000 -156.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :DEN : DENSITY INTEGRALS = -6269.096225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41229 -0.56287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01881 0.41229 -0.39348 v5,v5c,v5x -1.31707 -0.56287 -0.75420 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63662 -0.60174 v5,v5c,v5x 0.03488 0.63662 -0.60174 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5984860 -3.5984860 -3.5932882 -3.5932882 -3.5881399 :EIG00006: -3.5870067 -3.4735765 -3.4732954 -2.2205251 -2.2204102 :EIG00011: -2.2198152 -2.2197938 -2.2197808 -2.2197808 -2.2196905 :EIG00016: -2.2196905 -2.2187971 -2.2187590 -1.4113765 -1.4113765 :EIG00021: -1.4101577 -1.4097892 -1.4097892 -1.4085148 -0.5271192 :EIG00026: -0.4353665 -0.0145103 0.0525671 0.0971270 0.0971270 :EIG00031: 0.1375963 0.1761071 0.1761071 0.2449697 0.2471388 :EIG00036: 0.2856146 0.3127795 0.3127795 0.3286560 0.4279548 :EIG00041: 0.4753185 0.5160056 0.5160056 0.6296677 0.6608767 :EIG00046: 0.7265187 0.7983193 0.7983193 0.8242560 0.9734378 :EIG00051: 1.0542065 1.1097564 1.1257729 1.1257729 1.1567364 :EIG00056: 1.1567364 1.2009936 1.2391846 1.2900251 1.4046389 :EIG00061: 1.4046389 1.4630244 1.4630244 1.4713997 1.5005232 :EIG00066: 1.5785853 1.5993283 1.6442662 1.6442662 1.7026898 :EIG00071: 1.7306038 1.8856269 1.9290069 1.9375176 1.9375176 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083428 0.136158 2.00000000 :BAN00031: 31 0.106748 0.179113 2.00000000 :BAN00032: 32 0.125511 0.179113 2.00000000 :BAN00033: 33 0.158336 0.211069 2.00000000 :BAN00034: 34 0.181663 0.246200 2.00000000 :BAN00035: 35 0.187505 0.283420 2.00000000 :BAN00036: 36 0.188501 0.285621 2.00000000 :BAN00037: 37 0.237516 0.314586 1.92267451 :BAN00038: 38 0.237516 0.315024 1.89260130 :BAN00039: 39 0.267316 0.405765 0.10443913 :BAN00040: 40 0.267316 0.429610 0.08028505 :BAN00041: 41 0.350619 0.512585 0.00000000 :BAN00042: 42 0.350619 0.516006 0.00000000 :BAN00043: 43 0.515095 0.681274 0.00000000 :BAN00044: 44 0.538932 0.751334 0.00000000 :BAN00045: 45 0.615080 0.783844 0.00000000 Energy to separate low and high energystates: -0.07296 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79177 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2149 0.0277 2.1326 4.3185 0.0000 1.3391 1.2584 1.2027 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1455 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.225359 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.0999 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.741180 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1278 0.0394 0.1520 0.0059 0.1479 :VZZ003: EFG INSIDE SPHERE 3 = -0.489757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.008808091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493291085 Ry :2S 001: 2S -59.417280808 Ry :2PP001: 2P* -51.119505988 Ry :2P 001: 2P -50.202082224 Ry :3S 001: 3S -6.086779737 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.470 0.000 0.000 428.470 :1S 002: 1S -860.325283095 Ry :2S 002: 2S -108.457416266 Ry :2PP002: 2P* -96.814005158 Ry :2P 002: 2P -94.126715876 Ry :3S 002: 3S -13.214025009 Ry :3PP002: 3P* -9.302965978 Ry :3P 002: 3P -8.933905564 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.643 0.000 0.000 58.643 :1S 003: 1S -75.265766853 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846349 0.000000 14883.119518 14888.965867 :RTO002: 2 39.075050 0.000000 34991.584512 35030.659562 :RTO003: 3 50.240832 0.000000 823.004804 873.245636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475550 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5825256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1055779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482032 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006025 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001653 :DIS : CHARGE DISTANCE ( 0.0013924 for atom 1 spin 1) 0.0007201 :BIG check (qbig,qrms,qtot) 0.464D-03 0.623D-03 0.720D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00367 DISTAN 0.0001102 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003042 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9579 Expected 0.0761 Next 0.0663 All 0.9553 :INFO : Bounds 0.628D-01 0.200D+00 0.151D+01 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 4.312 RED 0.958 PRED 0.076 NEXT 0.066 :INFO : DMIXM and Projections 0.628D-01 0.663D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.135D-03 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.433D-03 |PRATT|= 0.951D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5824931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1056100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.101 0.000 0.000 -119.101 partial forces :FOR003: 3.ATOM 97.639 0.000 0.000 -97.639 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.101 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.101000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.639000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30639E+00 :EFG001: EFG = 0.16019 *10**21 V / m**2 V20 TOT/SRF= 0.13873 -0.01936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08009 0.00000 0.00000 -0.08009 0.00000 0.00000 0.00000 -0.08009 0.00000 0.00000 -0.08009 0.00000 0.00000 0.00000 0.16019 0.00000 0.00000 0.16019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10486E+00 :EFG002: EFG = -1.72945 *10**21 V / m**2 V20 TOT/SRF= -1.49774 -0.00932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86472 0.00000 0.00000 0.86472 0.00000 0.00000 0.00000 0.86472 0.00000 0.00000 0.86472 0.00000 0.00000 0.00000 -1.72945 0.00000 0.00000 -1.72945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40437E+00 :EFG003: EFG = -0.51034 *10**21 V / m**2 V20 TOT/SRF= -0.44196 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25517 0.00000 0.00000 0.25517 0.00000 0.00000 0.00000 0.25517 0.00000 0.00000 0.25517 0.00000 0.00000 0.00000 -0.51034 0.00000 0.00000 -0.51034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.734 0.000 0.000 -547.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.262 0.000 0.000 -156.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274725E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274725E-01 :DEN : DENSITY INTEGRALS = -6269.096407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41229 -0.56285 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01880 0.41229 -0.39349 v5,v5c,v5x -1.31705 -0.56285 -0.75420 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63662 -0.60174 v5,v5c,v5x 0.03488 0.63662 -0.60174 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5984669 -3.5984669 -3.5932690 -3.5932690 -3.5881296 :EIG00006: -3.5869963 -3.4735819 -3.4733008 -2.2205302 -2.2204152 :EIG00011: -2.2198203 -2.2197989 -2.2197852 -2.2197852 -2.2196949 :EIG00016: -2.2196949 -2.2188013 -2.2187632 -1.4113819 -1.4113819 :EIG00021: -1.4101629 -1.4097946 -1.4097946 -1.4085199 -0.5271194 :EIG00026: -0.4353684 -0.0145083 0.0525763 0.0971344 0.0971344 :EIG00031: 0.1376139 0.1761120 0.1761120 0.2449799 0.2471462 :EIG00036: 0.2856334 0.3127881 0.3127881 0.3286760 0.4279571 :EIG00041: 0.4753165 0.5160084 0.5160084 0.6296730 0.6608782 :EIG00046: 0.7265178 0.7983193 0.7983193 0.8242546 0.9734356 :EIG00051: 1.0542067 1.1097563 1.1257752 1.1257752 1.1567349 :EIG00056: 1.1567349 1.2009929 1.2391831 1.2900232 1.4046387 :EIG00061: 1.4046387 1.4630236 1.4630236 1.4713987 1.5005264 :EIG00066: 1.5785874 1.5993282 1.6442644 1.6442644 1.7026887 :EIG00071: 1.7306033 1.8856266 1.9290067 1.9375167 1.9375167 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083434 0.136162 2.00000000 :BAN00031: 31 0.106756 0.179114 2.00000000 :BAN00032: 32 0.125520 0.179114 2.00000000 :BAN00033: 33 0.158342 0.211084 2.00000000 :BAN00034: 34 0.181675 0.246210 2.00000000 :BAN00035: 35 0.187514 0.283428 2.00000000 :BAN00036: 36 0.188513 0.285639 2.00000000 :BAN00037: 37 0.237527 0.314595 1.92267473 :BAN00038: 38 0.237527 0.315033 1.89259790 :BAN00039: 39 0.267329 0.405771 0.10444641 :BAN00040: 40 0.267329 0.429613 0.08029039 :BAN00041: 41 0.350633 0.512588 0.00000000 :BAN00042: 42 0.350633 0.516008 0.00000000 :BAN00043: 43 0.515098 0.681270 0.00000000 :BAN00044: 44 0.538929 0.751334 0.00000000 :BAN00045: 45 0.615081 0.783846 0.00000000 Energy to separate low and high energystates: -0.07296 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2148 0.0277 2.1326 4.3185 0.0000 1.3391 1.2583 1.2026 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5544 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1454 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.222814 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0890 1.6121 0.1000 0.0546 0.2112 0.0093 0.2255 :VZZ002: EFG INSIDE SPHERE 2 = -1.740890 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1278 0.0394 0.1520 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489796 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.008587230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493292302 Ry :2S 001: 2S -59.417274195 Ry :2PP001: 2P* -51.119500488 Ry :2P 001: 2P -50.202076621 Ry :3S 001: 3S -6.086763451 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.589 0.000 0.000 428.589 :1S 002: 1S -860.325287259 Ry :2S 002: 2S -108.457419977 Ry :2PP002: 2P* -96.814008912 Ry :2P 002: 2P -94.126719625 Ry :3S 002: 3S -13.214029621 Ry :3PP002: 3P* -9.302970607 Ry :3P 002: 3P -8.933910218 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.635 0.000 0.000 58.635 :1S 003: 1S -75.265771457 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846278 0.000000 14883.119613 14888.965891 :RTO002: 2 39.075197 0.000000 34991.584469 35030.659666 :RTO003: 3 50.240907 0.000000 823.004831 873.245738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475961 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5824931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1056100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001490 :DIS : CHARGE DISTANCE ( 0.0012889 for atom 1 spin 1) 0.0006642 :BIG check (qbig,qrms,qtot) 0.430D-03 0.576D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00371 DISTAN 0.0001005 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002821 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9195 Expected 0.0663 Next 0.0335 All 0.9271 :INFO : Bounds 0.677D-01 0.200D+00 0.299D+01 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 4.434 RED 0.920 PRED 0.066 NEXT 0.033 :INFO : DMIXM and Projections 0.677D-01 0.335D-01 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.136D-03 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.952D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5824130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1056952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.145 0.000 0.000 -119.145 partial forces :FOR003: 3.ATOM 97.627 0.000 0.000 -97.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.145 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.627000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30640E+00 :EFG001: EFG = 0.16542 *10**21 V / m**2 V20 TOT/SRF= 0.14326 -0.01936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08271 0.00000 0.00000 -0.08271 0.00000 0.00000 0.00000 -0.08271 0.00000 0.00000 -0.08271 0.00000 0.00000 0.00000 0.16542 0.00000 0.00000 0.16542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10485E+00 :EFG002: EFG = -1.73244 *10**21 V / m**2 V20 TOT/SRF= -1.50034 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86622 0.00000 0.00000 0.86622 0.00000 0.00000 0.00000 0.86622 0.00000 0.00000 0.86622 0.00000 0.00000 0.00000 -1.73244 0.00000 0.00000 -1.73244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40437E+00 :EFG003: EFG = -0.51020 *10**21 V / m**2 V20 TOT/SRF= -0.44185 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25510 0.00000 0.00000 0.25510 0.00000 0.00000 0.00000 0.25510 0.00000 0.00000 0.25510 0.00000 0.00000 0.00000 -0.51020 0.00000 0.00000 -0.51020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.557 0.000 0.000 -548.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.136 0.000 0.000 -156.136 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274505E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274505E-01 :DEN : DENSITY INTEGRALS = -6269.095993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41230 -0.56282 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01879 0.41230 -0.39352 v5,v5c,v5x -1.31703 -0.56282 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63661 -0.60173 v5,v5c,v5x 0.03488 0.63661 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5984252 -3.5984252 -3.5932272 -3.5932272 -3.5881107 :EIG00006: -3.5869775 -3.4735849 -3.4733038 -2.2205541 -2.2204391 :EIG00011: -2.2198444 -2.2198230 -2.2198072 -2.2198072 -2.2197168 :EIG00016: -2.2197168 -2.2188225 -2.2187843 -1.4113849 -1.4113849 :EIG00021: -1.4101654 -1.4097976 -1.4097976 -1.4085224 -0.5271277 :EIG00026: -0.4353795 -0.0145056 0.0525927 0.0971454 0.0971454 :EIG00031: 0.1376503 0.1761167 0.1761167 0.2449990 0.2471615 :EIG00036: 0.2856733 0.3128028 0.3128028 0.3287194 0.4279611 :EIG00041: 0.4753108 0.5160109 0.5160109 0.6296814 0.6608791 :EIG00046: 0.7265129 0.7983206 0.7983206 0.8242476 0.9734315 :EIG00051: 1.0542082 1.1097563 1.1257752 1.1257752 1.1567312 :EIG00056: 1.1567312 1.2009906 1.2391759 1.2900243 1.4046391 :EIG00061: 1.4046391 1.4630197 1.4630197 1.4713974 1.5005270 :EIG00066: 1.5785922 1.5993237 1.6442639 1.6442639 1.7026852 :EIG00071: 1.7306027 1.8856233 1.9290058 1.9375142 1.9375142 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083442 0.136164 2.00000000 :BAN00031: 31 0.106767 0.179114 2.00000000 :BAN00032: 32 0.125535 0.179114 2.00000000 :BAN00033: 33 0.158350 0.211116 2.00000000 :BAN00034: 34 0.181698 0.246230 2.00000000 :BAN00035: 35 0.187529 0.283443 2.00000000 :BAN00036: 36 0.188536 0.285679 2.00000000 :BAN00037: 37 0.237550 0.314609 1.92267096 :BAN00038: 38 0.237550 0.315047 1.89258286 :BAN00039: 39 0.267354 0.405783 0.10445154 :BAN00040: 40 0.267354 0.429619 0.08029463 :BAN00041: 41 0.350661 0.512590 0.00000000 :BAN00042: 42 0.350661 0.516011 0.00000000 :BAN00043: 43 0.515095 0.681264 0.00000000 :BAN00044: 44 0.538927 0.751329 0.00000000 :BAN00045: 45 0.615084 0.783848 0.00000000 Energy to separate low and high energystates: -0.07295 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38339 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2146 0.0277 2.1326 4.3185 0.0000 1.3391 1.2582 1.2026 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5543 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1452 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.216061 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0890 1.6121 0.1000 0.0546 0.2113 0.0093 0.2256 :VZZ002: EFG INSIDE SPHERE 2 = -1.740121 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1278 0.0394 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.008344603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493301500 Ry :2S 001: 2S -59.417263117 Ry :2PP001: 2P* -51.119492257 Ry :2P 001: 2P -50.202068130 Ry :3S 001: 3S -6.086728975 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.125 0.000 0.000 429.125 :1S 002: 1S -860.325314384 Ry :2S 002: 2S -108.457444399 Ry :2PP002: 2P* -96.814033730 Ry :2P 002: 2P -94.126744392 Ry :3S 002: 3S -13.214052547 Ry :3PP002: 3P* -9.302993531 Ry :3P 002: 3P -8.933933133 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.602 0.000 0.000 58.602 :1S 003: 1S -75.265766413 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846142 0.000000 14883.119793 14888.965935 :RTO002: 2 39.075712 0.000000 34991.584467 35030.660179 :RTO003: 3 50.240935 0.000000 823.004893 873.245828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5824130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1056952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001179 :DIS : CHARGE DISTANCE ( 0.0010456 for atom 1 spin 1) 0.0005304 :BIG check (qbig,qrms,qtot) 0.349D-03 0.464D-03 0.530D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00379 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002284 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7781 Expected 0.0335 Next 0.0374 All 0.8084 :INFO : Bounds 0.838D-01 0.200D+00 0.267D+01 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 4.581 RED 0.778 PRED 0.033 NEXT 0.037 :INFO : DMIXM and Projections 0.838D-01 0.374D-01 :DIRP : |BROYD|= 0.587D-04 |PRATT|= 0.130D-03 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.952D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5823978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1057078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.432 0.000 0.000 -119.432 partial forces :FOR003: 3.ATOM 97.534 0.000 0.000 -97.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.432 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.534000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30640E+00 :EFG001: EFG = 0.16559 *10**21 V / m**2 V20 TOT/SRF= 0.14340 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08279 0.00000 0.00000 -0.08279 0.00000 0.00000 0.00000 -0.08279 0.00000 0.00000 -0.08279 0.00000 0.00000 0.00000 0.16559 0.00000 0.00000 0.16559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10484E+00 :EFG002: EFG = -1.73298 *10**21 V / m**2 V20 TOT/SRF= -1.50080 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86649 0.00000 0.00000 0.86649 0.00000 0.00000 0.00000 0.86649 0.00000 0.00000 0.86649 0.00000 0.00000 0.00000 -1.73298 0.00000 0.00000 -1.73298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40437E+00 :EFG003: EFG = -0.51022 *10**21 V / m**2 V20 TOT/SRF= -0.44186 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25511 0.00000 0.00000 0.25511 0.00000 0.00000 0.00000 0.25511 0.00000 0.00000 0.25511 0.00000 0.00000 0.00000 -0.51022 0.00000 0.00000 -0.51022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.612 0.000 0.000 -548.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.128 0.000 0.000 -156.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274479E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274479E-01 :DEN : DENSITY INTEGRALS = -6269.096142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41230 -0.56281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01878 0.41230 -0.39352 v5,v5c,v5x -1.31702 -0.56281 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63661 -0.60173 v5,v5c,v5x 0.03488 0.63661 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5984171 -3.5984171 -3.5932191 -3.5932191 -3.5881038 :EIG00006: -3.5869706 -3.4735863 -3.4733052 -2.2205566 -2.2204417 :EIG00011: -2.2198470 -2.2198256 -2.2198094 -2.2198094 -2.2197191 :EIG00016: -2.2197191 -2.2188247 -2.2187865 -1.4113863 -1.4113863 :EIG00021: -1.4101666 -1.4097990 -1.4097990 -1.4085237 -0.5271280 :EIG00026: -0.4353804 -0.0145047 0.0525960 0.0971490 0.0971490 :EIG00031: 0.1376571 0.1761190 0.1761190 0.2450047 0.2471659 :EIG00036: 0.2856807 0.3128070 0.3128070 0.3287274 0.4279620 :EIG00041: 0.4753101 0.5160126 0.5160126 0.6296835 0.6608803 :EIG00046: 0.7265130 0.7983205 0.7983205 0.8242471 0.9734311 :EIG00051: 1.0542083 1.1097564 1.1257758 1.1257758 1.1567307 :EIG00056: 1.1567307 1.2009904 1.2391753 1.2900237 1.4046393 :EIG00061: 1.4046393 1.4630194 1.4630194 1.4713976 1.5005279 :EIG00066: 1.5785931 1.5993237 1.6442634 1.6442634 1.7026851 :EIG00071: 1.7306026 1.8856230 1.9290056 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083444 0.136166 2.00000000 :BAN00031: 31 0.106770 0.179114 2.00000000 :BAN00032: 32 0.125539 0.179114 2.00000000 :BAN00033: 33 0.158352 0.211123 2.00000000 :BAN00034: 34 0.181703 0.246236 2.00000000 :BAN00035: 35 0.187533 0.283447 2.00000000 :BAN00036: 36 0.188542 0.285687 2.00000000 :BAN00037: 37 0.237555 0.314613 1.92266900 :BAN00038: 38 0.237555 0.315051 1.89258026 :BAN00039: 39 0.267361 0.405786 0.10445302 :BAN00040: 40 0.267361 0.429621 0.08029772 :BAN00041: 41 0.350668 0.512592 0.00000000 :BAN00042: 42 0.350668 0.516013 0.00000000 :BAN00043: 43 0.515095 0.681263 0.00000000 :BAN00044: 44 0.538927 0.751329 0.00000000 :BAN00045: 45 0.615085 0.783849 0.00000000 Energy to separate low and high energystates: -0.07295 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2145 0.0277 2.1326 4.3185 0.0000 1.3391 1.2582 1.2026 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5543 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0616 0.3871 0.0988 6.1451 0.2248 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.215730 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848434 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2197 0.0002 -2.3327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0890 1.6122 0.1000 0.0546 0.2113 0.0093 0.2256 :VZZ002: EFG INSIDE SPHERE 2 = -1.740022 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254819 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0938 0.1146 0.1278 0.0394 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489876 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.008230805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493297232 Ry :2S 001: 2S -59.417256849 Ry :2PP001: 2P* -51.119486254 Ry :2P 001: 2P -50.202062103 Ry :3S 001: 3S -6.086721120 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.161 0.000 0.000 429.161 :1S 002: 1S -860.325317619 Ry :2S 002: 2S -108.457447280 Ry :2PP002: 2P* -96.814036672 Ry :2P 002: 2P -94.126747327 Ry :3S 002: 3S -13.214054941 Ry :3PP002: 3P* -9.302995926 Ry :3P 002: 3P -8.933935521 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.599 0.000 0.000 58.599 :1S 003: 1S -75.265766977 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846119 0.000000 14883.119784 14888.965903 :RTO002: 2 39.075776 0.000000 34991.584473 35030.660249 :RTO003: 3 50.240955 0.000000 823.004901 873.245855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5823978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1057078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001116 :DIS : CHARGE DISTANCE ( 0.0009968 for atom 1 spin 1) 0.0005054 :BIG check (qbig,qrms,qtot) 0.332D-03 0.442D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00380 DISTAN 0.0000711 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002176 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9511 Expected 0.0374 Next 0.0196 All 0.9527 :INFO : Bounds 0.880D-01 0.200D+00 0.511D+01 0.880D-01 :DIRM : MEMORY 8/8 RESCALE 4.746 RED 0.951 PRED 0.037 NEXT 0.020 :INFO : DMIXM and Projections 0.880D-01 0.196D-01 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.134D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.953D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5823122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1057723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.451 0.000 0.000 -119.451 partial forces :FOR003: 3.ATOM 97.529 0.000 0.000 -97.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.451 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.529000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30642E+00 :EFG001: EFG = 0.16576 *10**21 V / m**2 V20 TOT/SRF= 0.14355 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08288 0.00000 0.00000 -0.08288 0.00000 0.00000 0.00000 -0.08288 0.00000 0.00000 -0.08288 0.00000 0.00000 0.00000 0.16576 0.00000 0.00000 0.16576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10484E+00 :EFG002: EFG = -1.73589 *10**21 V / m**2 V20 TOT/SRF= -1.50333 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86795 0.00000 0.00000 0.86795 0.00000 0.00000 0.00000 0.86795 0.00000 0.00000 0.86795 0.00000 0.00000 0.00000 -1.73589 0.00000 0.00000 -1.73589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40436E+00 :EFG003: EFG = -0.51039 *10**21 V / m**2 V20 TOT/SRF= -0.44201 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25519 0.00000 0.00000 0.25519 0.00000 0.00000 0.00000 0.25519 0.00000 0.00000 0.25519 0.00000 0.00000 0.00000 -0.51039 0.00000 0.00000 -0.51039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.641 0.000 0.000 -548.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.124 0.000 0.000 -156.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274373E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274373E-01 :DEN : DENSITY INTEGRALS = -6269.097424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41230 -0.56278 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01876 0.41230 -0.39354 v5,v5c,v5x -1.31699 -0.56278 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63660 -0.60172 v5,v5c,v5x 0.03488 0.63660 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5983696 -3.5983696 -3.5931714 -3.5931714 -3.5880606 :EIG00006: -3.5869273 -3.4735978 -3.4733167 -2.2205654 -2.2204504 :EIG00011: -2.2198558 -2.2198345 -2.2198173 -2.2198173 -2.2197269 :EIG00016: -2.2197269 -2.2188321 -2.2187940 -1.4113980 -1.4113980 :EIG00021: -1.4101774 -1.4098107 -1.4098107 -1.4085344 -0.5271266 :EIG00026: -0.4353823 -0.0144991 0.0526166 0.0971726 0.0971726 :EIG00031: 0.1376974 0.1761352 0.1761352 0.2450407 0.2471928 :EIG00036: 0.2857239 0.3128338 0.3128338 0.3287741 0.4279675 :EIG00041: 0.4753068 0.5160249 0.5160249 0.6296970 0.6608892 :EIG00046: 0.7265154 0.7983197 0.7983197 0.8242460 0.9734292 :EIG00051: 1.0542084 1.1097570 1.1257820 1.1257820 1.1567279 :EIG00056: 1.1567279 1.2009902 1.2391735 1.2900177 1.4046398 :EIG00061: 1.4046398 1.4630192 1.4630192 1.4713989 1.5005357 :EIG00066: 1.5785984 1.5993257 1.6442596 1.6442596 1.7026856 :EIG00071: 1.7306019 1.8856226 1.9290050 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083457 0.136176 2.00000000 :BAN00031: 31 0.106792 0.179117 2.00000000 :BAN00032: 32 0.125563 0.179117 2.00000000 :BAN00033: 33 0.158369 0.211162 2.00000000 :BAN00034: 34 0.181736 0.246273 2.00000000 :BAN00035: 35 0.187560 0.283473 2.00000000 :BAN00036: 36 0.188577 0.285730 2.00000000 :BAN00037: 37 0.237591 0.314640 1.92265556 :BAN00038: 38 0.237591 0.315078 1.89256405 :BAN00039: 39 0.267401 0.405804 0.10446262 :BAN00040: 40 0.267401 0.429629 0.08031777 :BAN00041: 41 0.350705 0.512604 0.00000000 :BAN00042: 42 0.350705 0.516025 0.00000000 :BAN00043: 43 0.515093 0.681257 0.00000000 :BAN00044: 44 0.538923 0.751329 0.00000000 :BAN00045: 45 0.615090 0.783856 0.00000000 Energy to separate low and high energystates: -0.07294 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79184 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4510 6.2142 0.0277 2.1326 4.3185 0.0000 1.3391 1.2581 1.2025 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5543 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0617 0.3871 0.0988 6.1449 0.2249 0.0217 0.1438 :VZZ001: EFG INSIDE SPHERE 1 = 0.214831 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.622010.0163 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5968 9.9617 -2.2198 0.0002 -2.3328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0890 1.6123 0.1000 0.0546 0.2113 0.0093 0.2256 :VZZ002: EFG INSIDE SPHERE 2 = -1.739511 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0938 0.1146 0.1278 0.0394 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.490004 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.007438982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493267043 Ry :2S 001: 2S -59.417216929 Ry :2PP001: 2P* -51.119447596 Ry :2P 001: 2P -50.202023330 Ry :3S 001: 3S -6.086674194 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.196 0.000 0.000 429.196 :1S 002: 1S -860.325328917 Ry :2S 002: 2S -108.457457349 Ry :2PP002: 2P* -96.814046969 Ry :2P 002: 2P -94.126757594 Ry :3S 002: 3S -13.214063162 Ry :3PP002: 3P* -9.303004160 Ry :3P 002: 3P -8.933943737 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.588 0.000 0.000 58.588 :1S 003: 1S -75.265776580 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845970 0.000000 14883.119744 14888.965714 :RTO002: 2 39.076054 0.000000 34991.584486 35030.660540 :RTO003: 3 50.241127 0.000000 823.004932 873.246059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5783141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1066734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5823122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1057723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0007182 for atom 1 spin 1) 0.0003647 :BIG check (qbig,qrms,qtot) 0.239D-03 0.319D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00389 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001564 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7223 Expected 0.0196 Next 0.1079 All 0.7189 :INFO : Bounds 0.122D+00 0.200D+00 0.927D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 5.550 RED 0.722 PRED 0.020 NEXT 0.108 :INFO : DMIXM and Projections 0.122D+00 0.108D+00 :DIRP : |BROYD|= 0.853D-03 |PRATT|= 0.158D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.956D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.445 0.000 0.000 -119.445 partial forces :FOR003: 3.ATOM 97.536 0.000 0.000 -97.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.445 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.536000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.16901 *10**21 V / m**2 V20 TOT/SRF= 0.14637 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08451 0.00000 0.00000 -0.08451 0.00000 0.00000 0.00000 -0.08451 0.00000 0.00000 -0.08451 0.00000 0.00000 0.00000 0.16901 0.00000 0.00000 0.16901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74308 *10**21 V / m**2 V20 TOT/SRF= -1.50955 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87154 0.00000 0.00000 0.87154 0.00000 0.00000 0.00000 0.87154 0.00000 0.00000 0.87154 0.00000 0.00000 0.00000 -1.74308 0.00000 0.00000 -1.74308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40432E+00 :EFG003: EFG = -0.51076 *10**21 V / m**2 V20 TOT/SRF= -0.44233 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 -0.51076 0.00000 0.00000 -0.51076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.714 0.000 0.000 -548.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.116 0.000 0.000 -156.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900226E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274113E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274113E-01 :DEN : DENSITY INTEGRALS = -6269.100442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41228 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01870 0.41228 -0.39358 v5,v5c,v5x -1.31690 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63658 -0.60171 v5,v5c,v5x 0.03488 0.63658 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982422 -3.5982422 -3.5930435 -3.5930435 -3.5879537 :EIG00006: -3.5868203 -3.4736293 -3.4733482 -2.2205922 -2.2204772 :EIG00011: -2.2198829 -2.2198615 -2.2198414 -2.2198414 -2.2197511 :EIG00016: -2.2197511 -2.2188552 -2.2188171 -1.4114300 -1.4114300 :EIG00021: -1.4102069 -1.4098427 -1.4098427 -1.4085639 -0.5271227 :EIG00026: -0.4353881 -0.0144841 0.0526740 0.0972338 0.0972338 :EIG00031: 0.1378076 0.1761773 0.1761773 0.2451314 0.2472602 :EIG00036: 0.2858422 0.3129035 0.3129035 0.3289009 0.4279821 :EIG00041: 0.4752974 0.5160550 0.5160550 0.6297340 0.6609110 :EIG00046: 0.7265198 0.7983177 0.7983177 0.8242432 0.9734237 :EIG00051: 1.0542091 1.1097578 1.1257995 1.1257995 1.1567205 :EIG00056: 1.1567205 1.2009888 1.2391683 1.2900003 1.4046399 :EIG00061: 1.4046399 1.4630185 1.4630185 1.4714006 1.5005584 :EIG00066: 1.5786129 1.5993307 1.6442495 1.6442495 1.7026866 :EIG00071: 1.7306001 1.8856227 1.9290030 1.9375066 1.9375066 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083494 0.136203 2.00000000 :BAN00031: 31 0.106850 0.179126 2.00000000 :BAN00032: 32 0.125629 0.179126 2.00000000 :BAN00033: 33 0.158415 0.211268 2.00000000 :BAN00034: 34 0.181823 0.246366 2.00000000 :BAN00035: 35 0.187630 0.283538 2.00000000 :BAN00036: 36 0.188669 0.285848 2.00000000 :BAN00037: 37 0.237683 0.314709 1.92262397 :BAN00038: 38 0.237683 0.315147 1.89252012 :BAN00039: 39 0.267501 0.405853 0.10448901 :BAN00040: 40 0.267504 0.429652 0.08036689 :BAN00041: 41 0.350804 0.512634 0.00000000 :BAN00042: 42 0.350804 0.516055 0.00000000 :BAN00043: 43 0.515086 0.681241 0.00000000 :BAN00044: 44 0.538914 0.751329 0.00000000 :BAN00045: 45 0.615103 0.783875 0.00000000 Energy to separate low and high energystates: -0.07291 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38351 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4073 6.4511 6.2135 0.0277 2.1326 4.3185 0.0000 1.3390 1.2579 1.2024 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3186 0.0617 0.3871 0.0989 6.1441 0.2250 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.209652 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.622210.0163 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0890 1.6125 0.1000 0.0546 0.2114 0.0093 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.738096 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0939 0.1146 0.1278 0.0394 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.490344 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005449632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9368764014 = 26.1381337821 sum_i Sigma_oo(i)*n(i)/2= 81.6946576775 *n/2= 81.7065928827 :EORB -0.701135452106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493196697 Ry :2S 001: 2S -59.417118016 Ry :2PP001: 2P* -51.119352466 Ry :2P 001: 2P -50.201927858 Ry :3S 001: 3S -6.086551567 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.297 0.000 0.000 429.297 :1S 002: 1S -860.325361336 Ry :2S 002: 2S -108.457486472 Ry :2PP002: 2P* -96.814076655 Ry :2P 002: 2P -94.126787207 Ry :3S 002: 3S -13.214088504 Ry :3PP002: 3P* -9.303029519 Ry :3P 002: 3P -8.933969057 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.564 0.000 0.000 58.564 :1S 003: 1S -75.265803311 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845551 0.000000 14883.119771 14888.965322 :RTO002: 2 39.076837 0.000000 34991.584511 35030.661349 :RTO003: 3 50.241594 0.000000 823.005017 873.246611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5791563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0000520 for atom 1 spin 1) 0.0000294 :BIG check (qbig,qrms,qtot) 0.173D-04 0.239D-04 0.294D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000210 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.2922 Expected 0.1079 Next 0.9295 All 0.0875 :INFO : Bounds 0.245D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.546 RED 0.292 PRED 0.108 NEXT 0.930 :INFO : DMIXM and Projections 0.108D+00 0.930D+00 :DIRP : |BROYD|= 0.751D-04 |PRATT|= 0.465D-04 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.733D-04 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.417 0.000 0.000 -119.417 partial forces :FOR003: 3.ATOM 97.552 0.000 0.000 -97.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.417 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.552000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.16950 *10**21 V / m**2 V20 TOT/SRF= 0.14679 -0.01936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08475 0.00000 0.00000 -0.08475 0.00000 0.00000 0.00000 -0.08475 0.00000 0.00000 -0.08475 0.00000 0.00000 0.00000 0.16950 0.00000 0.00000 0.16950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74308 *10**21 V / m**2 V20 TOT/SRF= -1.50955 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87154 0.00000 0.00000 0.87154 0.00000 0.00000 0.00000 0.87154 0.00000 0.00000 0.87154 0.00000 0.00000 0.00000 -1.74308 0.00000 0.00000 -1.74308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51087 *10**21 V / m**2 V20 TOT/SRF= -0.44243 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 -0.51087 0.00000 0.00000 -0.51087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.557 0.000 0.000 -548.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.132 0.000 0.000 -156.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274154E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274154E-01 :DEN : DENSITY INTEGRALS = -6269.100361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41228 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41228 -0.39357 v5,v5c,v5x -1.31689 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63659 -0.60171 v5,v5c,v5x 0.03488 0.63659 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982429 -3.5982429 -3.5930442 -3.5930442 -3.5879555 :EIG00006: -3.5868222 -3.4736290 -3.4733479 -2.2205926 -2.2204776 :EIG00011: -2.2198833 -2.2198619 -2.2198420 -2.2198420 -2.2197516 :EIG00016: -2.2197516 -2.2188558 -2.2188176 -1.4114298 -1.4114298 :EIG00021: -1.4102066 -1.4098425 -1.4098425 -1.4085636 -0.5271220 :EIG00026: -0.4353878 -0.0144842 0.0526743 0.0972335 0.0972335 :EIG00031: 0.1378077 0.1761773 0.1761773 0.2451302 0.2472591 :EIG00036: 0.2858420 0.3129031 0.3129031 0.3289005 0.4279816 :EIG00041: 0.4752978 0.5160545 0.5160545 0.6297342 0.6609113 :EIG00046: 0.7265200 0.7983177 0.7983177 0.8242439 0.9734251 :EIG00051: 1.0542091 1.1097575 1.1258003 1.1258003 1.1567209 :EIG00056: 1.1567209 1.2009888 1.2391685 1.2899990 1.4046392 :EIG00061: 1.4046392 1.4630189 1.4630189 1.4714007 1.5005591 :EIG00066: 1.5786131 1.5993310 1.6442497 1.6442497 1.7026878 :EIG00071: 1.7306001 1.8856236 1.9290029 1.9375070 1.9375070 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083495 0.136203 2.00000000 :BAN00031: 31 0.106849 0.179126 2.00000000 :BAN00032: 32 0.125629 0.179126 2.00000000 :BAN00033: 33 0.158415 0.211267 2.00000000 :BAN00034: 34 0.181823 0.246365 2.00000000 :BAN00035: 35 0.187630 0.283537 2.00000000 :BAN00036: 36 0.188668 0.285848 2.00000000 :BAN00037: 37 0.237682 0.314709 1.92262454 :BAN00038: 38 0.237682 0.315147 1.89251998 :BAN00039: 39 0.267501 0.405852 0.10448945 :BAN00040: 40 0.267503 0.429651 0.08036603 :BAN00041: 41 0.350803 0.512633 0.00000000 :BAN00042: 42 0.350803 0.516054 0.00000000 :BAN00043: 43 0.515086 0.681241 0.00000000 :BAN00044: 44 0.538914 0.751329 0.00000000 :BAN00045: 45 0.615103 0.783875 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.169482 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730646 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489550 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005578369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493198860 Ry :2S 001: 2S -59.417119788 Ry :2PP001: 2P* -51.119354282 Ry :2P 001: 2P -50.201929670 Ry :3S 001: 3S -6.086552713 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.193 0.000 0.000 429.193 :1S 002: 1S -860.325361449 Ry :2S 002: 2S -108.457486922 Ry :2PP002: 2P* -96.814077050 Ry :2P 002: 2P -94.126787610 Ry :3S 002: 3S -13.214089044 Ry :3PP002: 3P* -9.303030044 Ry :3P 002: 3P -8.933969574 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.568 0.000 0.000 58.568 :1S 003: 1S -75.265803760 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844646 0.000000 14883.119852 14888.964498 :RTO002: 2 39.076436 0.000000 34991.584528 35030.660964 :RTO003: 3 50.241307 0.000000 823.005002 873.246308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001449 :DIS : CHARGE DISTANCE ( 0.0016279 for atom 1 spin 1) 0.0007649 :BIG check (qbig,qrms,qtot) 0.543D-03 0.700D-03 0.765D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003521 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 23.4790 Expected 0.9295 Next 0.0374 All 25.4620 :INFO : Bounds 0.538D-01 0.200D+00 0.267D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.613 RED 23.479 PRED 0.930 NEXT 0.037 :INFO : DMIXM and Projections 0.538D-01 0.374D-01 :DIRP : |BROYD|= 0.861D-04 |PRATT|= 0.972D-04 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.939D-03 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.364 0.000 0.000 -119.364 partial forces :FOR003: 3.ATOM 97.564 0.000 0.000 -97.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.364 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.564000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.16990 *10**21 V / m**2 V20 TOT/SRF= 0.14714 -0.01937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08495 0.00000 0.00000 -0.08495 0.00000 0.00000 0.00000 -0.08495 0.00000 0.00000 -0.08495 0.00000 0.00000 0.00000 0.16990 0.00000 0.00000 0.16990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74267 *10**21 V / m**2 V20 TOT/SRF= -1.50920 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87134 0.00000 0.00000 0.87134 0.00000 0.00000 0.00000 0.87134 0.00000 0.00000 0.87134 0.00000 0.00000 0.00000 -1.74267 0.00000 0.00000 -1.74267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51070 *10**21 V / m**2 V20 TOT/SRF= -0.44228 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 -0.51070 0.00000 0.00000 -0.51070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.874 0.000 0.000 -548.874 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.089 0.000 0.000 -156.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900393E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274111E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274111E-01 :DEN : DENSITY INTEGRALS = -6269.099802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41229 -0.56269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41229 -0.39358 v5,v5c,v5x -1.31691 -0.56269 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63659 -0.60171 v5,v5c,v5x 0.03488 0.63659 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982531 -3.5982531 -3.5930545 -3.5930545 -3.5879672 :EIG00006: -3.5868338 -3.4736244 -3.4733433 -2.2205943 -2.2204794 :EIG00011: -2.2198850 -2.2198637 -2.2198435 -2.2198435 -2.2197532 :EIG00016: -2.2197532 -2.2188573 -2.2188192 -1.4114251 -1.4114251 :EIG00021: -1.4102022 -1.4098377 -1.4098377 -1.4085592 -0.5271254 :EIG00026: -0.4353900 -0.0144860 0.0526685 0.0972262 0.0972262 :EIG00031: 0.1377984 0.1761714 0.1761714 0.2451208 0.2472526 :EIG00036: 0.2858324 0.3128954 0.3128954 0.3288906 0.4279805 :EIG00041: 0.4752976 0.5160505 0.5160505 0.6297299 0.6609077 :EIG00046: 0.7265178 0.7983184 0.7983184 0.8242420 0.9734240 :EIG00051: 1.0542094 1.1097576 1.1257967 1.1257967 1.1567209 :EIG00056: 1.1567209 1.2009885 1.2391674 1.2900032 1.4046398 :EIG00061: 1.4046398 1.4630177 1.4630177 1.4714001 1.5005548 :EIG00066: 1.5786118 1.5993287 1.6442512 1.6442512 1.7026859 :EIG00071: 1.7306003 1.8856220 1.9290031 1.9375069 1.9375069 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083490 0.136199 2.00000000 :BAN00031: 31 0.106843 0.179125 2.00000000 :BAN00032: 32 0.125622 0.179125 2.00000000 :BAN00033: 33 0.158409 0.211258 2.00000000 :BAN00034: 34 0.181814 0.246356 2.00000000 :BAN00035: 35 0.187622 0.283531 2.00000000 :BAN00036: 36 0.188659 0.285838 2.00000000 :BAN00037: 37 0.237673 0.314701 1.92263294 :BAN00038: 38 0.237673 0.315139 1.89252964 :BAN00039: 39 0.267493 0.405847 0.10449085 :BAN00040: 40 0.267493 0.429649 0.08036295 :BAN00041: 41 0.350794 0.512629 0.00000000 :BAN00042: 42 0.350794 0.516050 0.00000000 :BAN00043: 43 0.515086 0.681242 0.00000000 :BAN00044: 44 0.538915 0.751328 0.00000000 :BAN00045: 45 0.615101 0.783872 0.00000000 Energy to separate low and high energystates: -0.07291 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1462 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.168914 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730639 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254742 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489502 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005838180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493210087 Ry :2S 001: 2S -59.417131440 Ry :2PP001: 2P* -51.119365920 Ry :2P 001: 2P -50.201941308 Ry :3S 001: 3S -6.086563556 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 429.391 0.000 0.000 429.391 :1S 002: 1S -860.325363729 Ry :2S 002: 2S -108.457488704 Ry :2PP002: 2P* -96.814078901 Ry :2P 002: 2P -94.126789452 Ry :3S 002: 3S -13.214090702 Ry :3PP002: 3P* -9.303031706 Ry :3P 002: 3P -8.933971240 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.561 0.000 0.000 58.561 :1S 003: 1S -75.265797188 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844688 0.000000 14883.119816 14888.964504 :RTO002: 2 39.076446 0.000000 34991.584521 35030.660967 :RTO003: 3 50.241232 0.000000 823.005014 873.246246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5767933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001510 :DIS : CHARGE DISTANCE ( 0.0016818 for atom 1 spin 1) 0.0007900 :BIG check (qbig,qrms,qtot) 0.561D-03 0.723D-03 0.790D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000896 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003633 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0326 Expected 0.0374 Next 0.0168 All 1.0319 :INFO : Bounds 0.521D-01 0.200D+00 0.594D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.670 RED 1.033 PRED 0.037 NEXT 0.017 :INFO : DMIXM and Projections 0.521D-01 0.168D-01 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.986D-04 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.472D-03 |PRATT|= 0.939D-03 ANGLE= 89.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.483 0.000 0.000 -119.483 partial forces :FOR003: 3.ATOM 97.528 0.000 0.000 -97.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.483 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.528000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30647E+00 :EFG001: EFG = 0.17088 *10**21 V / m**2 V20 TOT/SRF= 0.14799 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08544 0.00000 0.00000 -0.08544 0.00000 0.00000 0.00000 -0.08544 0.00000 0.00000 -0.08544 0.00000 0.00000 0.00000 0.17088 0.00000 0.00000 0.17088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74302 *10**21 V / m**2 V20 TOT/SRF= -1.50950 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 -1.74302 0.00000 0.00000 -1.74302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51122 *10**21 V / m**2 V20 TOT/SRF= -0.44273 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 -0.51122 0.00000 0.00000 -0.51122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.046 0.000 0.000 -548.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.186 0.000 0.000 -156.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274286E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274286E-01 :DEN : DENSITY INTEGRALS = -6269.100226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41227 -0.39356 v5,v5c,v5x -1.31688 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63659 -0.60171 v5,v5c,v5x 0.03488 0.63659 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982437 -3.5982437 -3.5930451 -3.5930451 -3.5879596 :EIG00006: -3.5868262 -3.4736294 -3.4733483 -2.2205921 -2.2204772 :EIG00011: -2.2198826 -2.2198613 -2.2198419 -2.2198419 -2.2197516 :EIG00016: -2.2197516 -2.2188560 -2.2188178 -1.4114305 -1.4114305 :EIG00021: -1.4102068 -1.4098432 -1.4098432 -1.4085638 -0.5271194 :EIG00026: -0.4353863 -0.0144841 0.0526763 0.0972339 0.0972339 :EIG00031: 0.1378091 0.1761783 0.1761783 0.2451280 0.2472566 :EIG00036: 0.2858426 0.3129032 0.3129032 0.3289007 0.4279805 :EIG00041: 0.4752992 0.5160535 0.5160535 0.6297354 0.6609128 :EIG00046: 0.7265210 0.7983175 0.7983175 0.8242463 0.9734293 :EIG00051: 1.0542091 1.1097566 1.1258032 1.1258032 1.1567222 :EIG00056: 1.1567222 1.2009885 1.2391694 1.2899942 1.4046370 :EIG00061: 1.4046370 1.4630201 1.4630201 1.4714010 1.5005619 :EIG00066: 1.5786139 1.5993325 1.6442501 1.6442501 1.7026917 :EIG00071: 1.7306000 1.8856266 1.9290023 1.9375084 1.9375084 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083496 0.136205 2.00000000 :BAN00031: 31 0.106850 0.179128 2.00000000 :BAN00032: 32 0.125630 0.179128 2.00000000 :BAN00033: 33 0.158416 0.211268 2.00000000 :BAN00034: 34 0.181823 0.246363 2.00000000 :BAN00035: 35 0.187631 0.283534 2.00000000 :BAN00036: 36 0.188667 0.285849 2.00000000 :BAN00037: 37 0.237681 0.314709 1.92262555 :BAN00038: 38 0.237681 0.315147 1.89251895 :BAN00039: 39 0.267501 0.405851 0.10449123 :BAN00040: 40 0.267501 0.429650 0.08036427 :BAN00041: 41 0.350802 0.512632 0.00000000 :BAN00042: 42 0.350802 0.516053 0.00000000 :BAN00043: 43 0.515087 0.681243 0.00000000 :BAN00044: 44 0.538915 0.751330 0.00000000 :BAN00045: 45 0.615102 0.783876 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.168580 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730844 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489581 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005591939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493208213 Ry :2S 001: 2S -59.417126017 Ry :2PP001: 2P* -51.119360907 Ry :2P 001: 2P -50.201936263 Ry :3S 001: 3S -6.086554839 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.855 0.000 0.000 428.855 :1S 002: 1S -860.325358509 Ry :2S 002: 2S -108.457485463 Ry :2PP002: 2P* -96.814075341 Ry :2P 002: 2P -94.126785933 Ry :3S 002: 3S -13.214088968 Ry :3PP002: 3P* -9.303029935 Ry :3P 002: 3P -8.933969465 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.584 0.000 0.000 58.584 :1S 003: 1S -75.265807114 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844622 0.000000 14883.120162 14888.964784 :RTO002: 2 39.076403 0.000000 34991.584541 35030.660944 :RTO003: 3 50.241325 0.000000 823.004954 873.246279 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001552 :DIS : CHARGE DISTANCE ( 0.0016455 for atom 1 spin 1) 0.0007750 :BIG check (qbig,qrms,qtot) 0.548D-03 0.708D-03 0.775D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0000860 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003567 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9709 Expected 0.0168 Next 0.0146 All 0.9814 :INFO : Bounds 0.531D-01 0.200D+00 0.685D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.733 RED 0.971 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.531D-01 0.146D-01 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.977D-04 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.939D-03 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.191 0.000 0.000 -119.191 partial forces :FOR003: 3.ATOM 97.602 0.000 0.000 -97.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.191 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.191000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.602000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30647E+00 :EFG001: EFG = 0.17165 *10**21 V / m**2 V20 TOT/SRF= 0.14866 -0.01934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08583 0.00000 0.00000 -0.08583 0.00000 0.00000 0.00000 -0.08583 0.00000 0.00000 -0.08583 0.00000 0.00000 0.00000 0.17165 0.00000 0.00000 0.17165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74309 *10**21 V / m**2 V20 TOT/SRF= -1.50956 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 -1.74309 0.00000 0.00000 -1.74309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51132 *10**21 V / m**2 V20 TOT/SRF= -0.44281 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 -0.51132 0.00000 0.00000 -0.51132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.967 0.000 0.000 -547.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.189 0.000 0.000 -156.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :DEN : DENSITY INTEGRALS = -6269.100041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41227 -0.39356 v5,v5c,v5x -1.31688 -0.56267 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63659 -0.60172 v5,v5c,v5x 0.03488 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982450 -3.5982450 -3.5930464 -3.5930464 -3.5879631 :EIG00006: -3.5868297 -3.4736286 -3.4733475 -2.2205928 -2.2204779 :EIG00011: -2.2198833 -2.2198619 -2.2198427 -2.2198427 -2.2197523 :EIG00016: -2.2197523 -2.2188568 -2.2188186 -1.4114298 -1.4114298 :EIG00021: -1.4102060 -1.4098424 -1.4098424 -1.4085630 -0.5271196 :EIG00026: -0.4353867 -0.0144844 0.0526761 0.0972327 0.0972327 :EIG00031: 0.1378086 0.1761774 0.1761774 0.2451257 0.2472548 :EIG00036: 0.2858419 0.3129020 0.3129020 0.3288999 0.4279800 :EIG00041: 0.4752996 0.5160522 0.5160522 0.6297350 0.6609126 :EIG00046: 0.7265208 0.7983177 0.7983177 0.8242465 0.9734307 :EIG00051: 1.0542092 1.1097564 1.1258033 1.1258033 1.1567226 :EIG00056: 1.1567226 1.2009883 1.2391692 1.2899936 1.4046364 :EIG00061: 1.4046364 1.4630201 1.4630201 1.4714011 1.5005617 :EIG00066: 1.5786140 1.5993323 1.6442507 1.6442507 1.7026928 :EIG00071: 1.7305999 1.8856272 1.9290021 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083496 0.136204 2.00000000 :BAN00031: 31 0.106849 0.179127 2.00000000 :BAN00032: 32 0.125629 0.179127 2.00000000 :BAN00033: 33 0.158415 0.211267 2.00000000 :BAN00034: 34 0.181822 0.246361 2.00000000 :BAN00035: 35 0.187630 0.283532 2.00000000 :BAN00036: 36 0.188666 0.285848 2.00000000 :BAN00037: 37 0.237679 0.314708 1.92262692 :BAN00038: 38 0.237679 0.315146 1.89251921 :BAN00039: 39 0.267499 0.405850 0.10449138 :BAN00040: 40 0.267499 0.429650 0.08036249 :BAN00041: 41 0.350801 0.512631 0.00000000 :BAN00042: 42 0.350801 0.516052 0.00000000 :BAN00043: 43 0.515087 0.681243 0.00000000 :BAN00044: 44 0.538915 0.751330 0.00000000 :BAN00045: 45 0.615101 0.783876 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.167903 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730884 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489583 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005642844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493215910 Ry :2S 001: 2S -59.417131370 Ry :2PP001: 2P* -51.119366581 Ry :2P 001: 2P -50.201941909 Ry :3S 001: 3S -6.086556965 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.798 0.000 0.000 428.798 :1S 002: 1S -860.325358072 Ry :2S 002: 2S -108.457485491 Ry :2PP002: 2P* -96.814075283 Ry :2P 002: 2P -94.126785886 Ry :3S 002: 3S -13.214089733 Ry :3PP002: 3P* -9.303030693 Ry :3P 002: 3P -8.933970229 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.586 0.000 0.000 58.586 :1S 003: 1S -75.265806758 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844617 0.000000 14883.120293 14888.964910 :RTO002: 2 39.076410 0.000000 34991.584535 35030.660945 :RTO003: 3 50.241316 0.000000 823.004940 873.246256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001596 :DIS : CHARGE DISTANCE ( 0.0016558 for atom 1 spin 1) 0.0007799 :BIG check (qbig,qrms,qtot) 0.552D-03 0.712D-03 0.780D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000861 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003594 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0044 Expected 0.0146 Next 0.0141 All 1.0076 :INFO : Bounds 0.527D-01 0.200D+00 0.711D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.801 RED 1.004 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.527D-01 0.141D-01 :DIRP : |BROYD|= 0.462D-05 |PRATT|= 0.985D-04 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.153D-04 |PRATT|= 0.939D-03 ANGLE= 87.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481036 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.169 0.000 0.000 -119.169 partial forces :FOR003: 3.ATOM 97.603 0.000 0.000 -97.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.169 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.169000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.603000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30647E+00 :EFG001: EFG = 0.17158 *10**21 V / m**2 V20 TOT/SRF= 0.14859 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08579 0.00000 0.00000 -0.08579 0.00000 0.00000 0.00000 -0.08579 0.00000 0.00000 -0.08579 0.00000 0.00000 0.00000 0.17158 0.00000 0.00000 0.17158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74313 *10**21 V / m**2 V20 TOT/SRF= -1.50959 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87156 0.00000 0.00000 0.87156 0.00000 0.00000 0.00000 0.87156 0.00000 0.00000 0.87156 0.00000 0.00000 0.00000 -1.74313 0.00000 0.00000 -1.74313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51133 *10**21 V / m**2 V20 TOT/SRF= -0.44282 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 -0.51133 0.00000 0.00000 -0.51133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.986 0.000 0.000 -547.986 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.186 0.000 0.000 -156.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899676E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899676E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :DEN : DENSITY INTEGRALS = -6269.100016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41227 -0.39356 v5,v5c,v5x -1.31688 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03488 0.63659 -0.60172 v5,v5c,v5x 0.03488 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982458 -3.5982458 -3.5930472 -3.5930472 -3.5879636 :EIG00006: -3.5868302 -3.4736282 -3.4733471 -2.2205928 -2.2204779 :EIG00011: -2.2198833 -2.2198619 -2.2198427 -2.2198427 -2.2197523 :EIG00016: -2.2197523 -2.2188568 -2.2188186 -1.4114293 -1.4114293 :EIG00021: -1.4102055 -1.4098420 -1.4098420 -1.4085625 -0.5271199 :EIG00026: -0.4353869 -0.0144845 0.0526756 0.0972322 0.0972322 :EIG00031: 0.1378078 0.1761770 0.1761770 0.2451253 0.2472546 :EIG00036: 0.2858411 0.3129015 0.3129015 0.3288991 0.4279799 :EIG00041: 0.4752997 0.5160521 0.5160521 0.6297346 0.6609125 :EIG00046: 0.7265208 0.7983177 0.7983177 0.8242464 0.9734309 :EIG00051: 1.0542093 1.1097565 1.1258030 1.1258030 1.1567227 :EIG00056: 1.1567227 1.2009883 1.2391691 1.2899939 1.4046365 :EIG00061: 1.4046365 1.4630200 1.4630200 1.4714012 1.5005612 :EIG00066: 1.5786140 1.5993321 1.6442509 1.6442509 1.7026928 :EIG00071: 1.7306000 1.8856270 1.9290021 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083496 0.136204 2.00000000 :BAN00031: 31 0.106849 0.179127 2.00000000 :BAN00032: 32 0.125628 0.179127 2.00000000 :BAN00033: 33 0.158415 0.211266 2.00000000 :BAN00034: 34 0.181822 0.246360 2.00000000 :BAN00035: 35 0.187630 0.283532 2.00000000 :BAN00036: 36 0.188665 0.285847 2.00000000 :BAN00037: 37 0.237678 0.314707 1.92262708 :BAN00038: 38 0.237678 0.315145 1.89251957 :BAN00039: 39 0.267499 0.405850 0.10449104 :BAN00040: 40 0.267499 0.429649 0.08036231 :BAN00041: 41 0.350800 0.512631 0.00000000 :BAN00042: 42 0.350800 0.516052 0.00000000 :BAN00043: 43 0.515087 0.681244 0.00000000 :BAN00044: 44 0.538916 0.751330 0.00000000 :BAN00045: 45 0.615101 0.783876 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.167983 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730896 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489582 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005655098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493216660 Ry :2S 001: 2S -59.417132052 Ry :2PP001: 2P* -51.119367270 Ry :2P 001: 2P -50.201942597 Ry :3S 001: 3S -6.086557631 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.807 0.000 0.000 428.807 :1S 002: 1S -860.325358016 Ry :2S 002: 2S -108.457485454 Ry :2PP002: 2P* -96.814075244 Ry :2P 002: 2P -94.126785848 Ry :3S 002: 3S -13.214089714 Ry :3PP002: 3P* -9.303030675 Ry :3P 002: 3P -8.933970211 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.585 0.000 0.000 58.585 :1S 003: 1S -75.265806139 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844621 0.000000 14883.120296 14888.964917 :RTO002: 2 39.076409 0.000000 34991.584534 35030.660943 :RTO003: 3 50.241309 0.000000 823.004939 873.246248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481036 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001603 :DIS : CHARGE DISTANCE ( 0.0016584 for atom 1 spin 1) 0.0007814 :BIG check (qbig,qrms,qtot) 0.553D-03 0.713D-03 0.781D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000863 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003600 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0020 Expected 0.0141 Next 0.0147 All 1.0016 :INFO : Bounds 0.526D-01 0.200D+00 0.682D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.868 RED 1.002 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.526D-01 0.147D-01 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.999D-04 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.338D-04 |PRATT|= 0.939D-03 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059143 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.179 0.000 0.000 -119.179 partial forces :FOR003: 3.ATOM 97.601 0.000 0.000 -97.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.179 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.179000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.601000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30647E+00 :EFG001: EFG = 0.17126 *10**21 V / m**2 V20 TOT/SRF= 0.14831 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08563 0.00000 0.00000 -0.08563 0.00000 0.00000 0.00000 -0.08563 0.00000 0.00000 -0.08563 0.00000 0.00000 0.00000 0.17126 0.00000 0.00000 0.17126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74318 *10**21 V / m**2 V20 TOT/SRF= -1.50964 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87159 0.00000 0.00000 0.87159 0.00000 0.00000 0.00000 0.87159 0.00000 0.00000 0.87159 0.00000 0.00000 0.00000 -1.74318 0.00000 0.00000 -1.74318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51135 *10**21 V / m**2 V20 TOT/SRF= -0.44284 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 -0.51135 0.00000 0.00000 -0.51135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.991 0.000 0.000 -547.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.185 0.000 0.000 -156.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274324E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274324E-01 :DEN : DENSITY INTEGRALS = -6269.100068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01871 0.41227 -0.39356 v5,v5c,v5x -1.31688 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03487 0.63659 -0.60172 v5,v5c,v5x 0.03487 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982468 -3.5982468 -3.5930482 -3.5930482 -3.5879633 :EIG00006: -3.5868299 -3.4736281 -3.4733470 -2.2205916 -2.2204767 :EIG00011: -2.2198821 -2.2198607 -2.2198415 -2.2198415 -2.2197512 :EIG00016: -2.2197512 -2.2188556 -2.2188175 -1.4114292 -1.4114292 :EIG00021: -1.4102054 -1.4098419 -1.4098419 -1.4085624 -0.5271198 :EIG00026: -0.4353866 -0.0144845 0.0526749 0.0972321 0.0972321 :EIG00031: 0.1378067 0.1761769 0.1761769 0.2451253 0.2472547 :EIG00036: 0.2858399 0.3129012 0.3129012 0.3288980 0.4279799 :EIG00041: 0.4752999 0.5160522 0.5160522 0.6297342 0.6609127 :EIG00046: 0.7265211 0.7983177 0.7983177 0.8242464 0.9734311 :EIG00051: 1.0542092 1.1097567 1.1258027 1.1258027 1.1567228 :EIG00056: 1.1567228 1.2009884 1.2391692 1.2899942 1.4046366 :EIG00061: 1.4046366 1.4630200 1.4630200 1.4714015 1.5005608 :EIG00066: 1.5786138 1.5993321 1.6442509 1.6442509 1.7026930 :EIG00071: 1.7306000 1.8856269 1.9290021 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083495 0.136204 2.00000000 :BAN00031: 31 0.106848 0.179127 2.00000000 :BAN00032: 32 0.125628 0.179127 2.00000000 :BAN00033: 33 0.158415 0.211265 2.00000000 :BAN00034: 34 0.181821 0.246360 2.00000000 :BAN00035: 35 0.187629 0.283532 2.00000000 :BAN00036: 36 0.188665 0.285846 2.00000000 :BAN00037: 37 0.237678 0.314707 1.92262684 :BAN00038: 38 0.237678 0.315145 1.89251994 :BAN00039: 39 0.267498 0.405849 0.10449065 :BAN00040: 40 0.267498 0.429649 0.08036257 :BAN00041: 41 0.350800 0.512631 0.00000000 :BAN00042: 42 0.350800 0.516052 0.00000000 :BAN00043: 43 0.515088 0.681244 0.00000000 :BAN00044: 44 0.538916 0.751330 0.00000000 :BAN00045: 45 0.615101 0.783876 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.168344 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730904 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489581 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005644497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493217136 Ry :2S 001: 2S -59.417132532 Ry :2PP001: 2P* -51.119367744 Ry :2P 001: 2P -50.201943072 Ry :3S 001: 3S -6.086558201 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.808 0.000 0.000 428.808 :1S 002: 1S -860.325356254 Ry :2S 002: 2S -108.457483873 Ry :2PP002: 2P* -96.814073634 Ry :2P 002: 2P -94.126784242 Ry :3S 002: 3S -13.214088482 Ry :3PP002: 3P* -9.303029450 Ry :3P 002: 3P -8.933968994 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.585 0.000 0.000 58.585 :1S 003: 1S -75.265806314 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844626 0.000000 14883.120296 14888.964921 :RTO002: 2 39.076393 0.000000 34991.584522 35030.660914 :RTO003: 3 50.241308 0.000000 823.004939 873.246247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475370 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059143 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001610 :DIS : CHARGE DISTANCE ( 0.0016618 for atom 1 spin 1) 0.0007838 :BIG check (qbig,qrms,qtot) 0.554D-03 0.715D-03 0.784D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003608 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.0036 Expected 0.0147 Next 0.0097 All 1.0021 :INFO : Bounds 0.525D-01 0.200D+00 0.103D+02 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.921 RED 1.004 PRED 0.015 NEXT 0.010 :INFO : DMIXM and Projections 0.525D-01 0.968D-02 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.101D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.838D-04 |PRATT|= 0.939D-03 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.183 0.000 0.000 -119.183 partial forces :FOR003: 3.ATOM 97.600 0.000 0.000 -97.600 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.183 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.183000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.600000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.17172 *10**21 V / m**2 V20 TOT/SRF= 0.14871 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08586 0.00000 0.00000 -0.08586 0.00000 0.00000 0.00000 -0.08586 0.00000 0.00000 -0.08586 0.00000 0.00000 0.00000 0.17172 0.00000 0.00000 0.17172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74333 *10**21 V / m**2 V20 TOT/SRF= -1.50977 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87167 0.00000 0.00000 0.87167 0.00000 0.00000 0.00000 0.87167 0.00000 0.00000 0.87167 0.00000 0.00000 0.00000 -1.74333 0.00000 0.00000 -1.74333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51137 *10**21 V / m**2 V20 TOT/SRF= -0.44286 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51137 0.00000 0.00000 -0.51137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.058 0.000 0.000 -548.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.166 0.000 0.000 -156.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274312E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274312E-01 :DEN : DENSITY INTEGRALS = -6269.099631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41228 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01872 0.41228 -0.39356 v5,v5c,v5x -1.31689 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03487 0.63659 -0.60172 v5,v5c,v5x 0.03487 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982487 -3.5982487 -3.5930501 -3.5930501 -3.5879671 :EIG00006: -3.5868337 -3.4736227 -3.4733416 -2.2205989 -2.2204840 :EIG00011: -2.2198894 -2.2198680 -2.2198488 -2.2198488 -2.2197584 :EIG00016: -2.2197584 -2.2188628 -2.2188247 -1.4114238 -1.4114238 :EIG00021: -1.4102001 -1.4098364 -1.4098364 -1.4085570 -0.5271231 :EIG00026: -0.4353895 -0.0144858 0.0526726 0.0972288 0.0972288 :EIG00031: 0.1378041 0.1761736 0.1761736 0.2451219 0.2472526 :EIG00036: 0.2858377 0.3128983 0.3128983 0.3288959 0.4279788 :EIG00041: 0.4752997 0.5160500 0.5160500 0.6297326 0.6609115 :EIG00046: 0.7265199 0.7983181 0.7983181 0.8242454 0.9734321 :EIG00051: 1.0542098 1.1097563 1.1258007 1.1258007 1.1567229 :EIG00056: 1.1567229 1.2009881 1.2391677 1.2899958 1.4046366 :EIG00061: 1.4046366 1.4630196 1.4630196 1.4714017 1.5005582 :EIG00066: 1.5786140 1.5993305 1.6442528 1.6442528 1.7026931 :EIG00071: 1.7306002 1.8856265 1.9290020 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083493 0.136201 2.00000000 :BAN00031: 31 0.106845 0.179125 2.00000000 :BAN00032: 32 0.125625 0.179125 2.00000000 :BAN00033: 33 0.158412 0.211262 2.00000000 :BAN00034: 34 0.181818 0.246357 2.00000000 :BAN00035: 35 0.187626 0.283529 2.00000000 :BAN00036: 36 0.188662 0.285844 2.00000000 :BAN00037: 37 0.237675 0.314704 1.92262635 :BAN00038: 38 0.237675 0.315142 1.89251805 :BAN00039: 39 0.267495 0.405848 0.10448637 :BAN00040: 40 0.267495 0.429648 0.08035877 :BAN00041: 41 0.350797 0.512629 0.00000000 :BAN00042: 42 0.350797 0.516050 0.00000000 :BAN00043: 43 0.515087 0.681245 0.00000000 :BAN00044: 44 0.538917 0.751329 0.00000000 :BAN00045: 45 0.615101 0.783874 0.00000000 Energy to separate low and high energystates: -0.07291 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.167737 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730968 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254745 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489568 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005809552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493213436 Ry :2S 001: 2S -59.417130956 Ry :2PP001: 2P* -51.119365845 Ry :2P 001: 2P -50.201941202 Ry :3S 001: 3S -6.086560586 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.841 0.000 0.000 428.841 :1S 002: 1S -860.325368051 Ry :2S 002: 2S -108.457494616 Ry :2PP002: 2P* -96.814084577 Ry :2P 002: 2P -94.126795158 Ry :3S 002: 3S -13.214096092 Ry :3PP002: 3P* -9.303037011 Ry :3P 002: 3P -8.933976488 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.582 0.000 0.000 58.582 :1S 003: 1S -75.265798052 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844643 0.000000 14883.120279 14888.964922 :RTO002: 2 39.076474 0.000000 34991.584625 35030.661099 :RTO003: 3 50.241228 0.000000 823.004918 873.246146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001674 :DIS : CHARGE DISTANCE ( 0.0016672 for atom 1 spin 1) 0.0007861 :BIG check (qbig,qrms,qtot) 0.556D-03 0.717D-03 0.786D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0000868 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003615 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0011 Expected 0.0097 Next 0.0097 All 1.0019 :INFO : Bounds 0.524D-01 0.200D+00 0.103D+02 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.974 RED 1.001 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.524D-01 0.967D-02 :DIRP : |BROYD|= 0.973D-05 |PRATT|= 0.102D-03 ANGLE= 110.1 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.940D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.217 0.000 0.000 -119.217 partial forces :FOR003: 3.ATOM 97.584 0.000 0.000 -97.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.584000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.17177 *10**21 V / m**2 V20 TOT/SRF= 0.14876 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08589 0.00000 0.00000 -0.08589 0.00000 0.00000 0.00000 -0.08589 0.00000 0.00000 -0.08589 0.00000 0.00000 0.00000 0.17177 0.00000 0.00000 0.17177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74335 *10**21 V / m**2 V20 TOT/SRF= -1.50979 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87168 0.00000 0.00000 0.87168 0.00000 0.00000 0.00000 0.87168 0.00000 0.00000 0.87168 0.00000 0.00000 0.00000 -1.74335 0.00000 0.00000 -1.74335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51138 *10**21 V / m**2 V20 TOT/SRF= -0.44287 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51138 0.00000 0.00000 -0.51138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.050 0.000 0.000 -548.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.167 0.000 0.000 -156.167 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274315E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274315E-01 :DEN : DENSITY INTEGRALS = -6269.099636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41228 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01872 0.41228 -0.39356 v5,v5c,v5x -1.31689 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03487 0.63659 -0.60172 v5,v5c,v5x 0.03487 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982492 -3.5982492 -3.5930506 -3.5930506 -3.5879679 :EIG00006: -3.5868345 -3.4736225 -3.4733414 -2.2205987 -2.2204838 :EIG00011: -2.2198892 -2.2198678 -2.2198486 -2.2198486 -2.2197582 :EIG00016: -2.2197582 -2.2188626 -2.2188245 -1.4114236 -1.4114236 :EIG00021: -1.4101999 -1.4098363 -1.4098363 -1.4085569 -0.5271231 :EIG00026: -0.4353895 -0.0144859 0.0526724 0.0972284 0.0972284 :EIG00031: 0.1378037 0.1761734 0.1761734 0.2451213 0.2472522 :EIG00036: 0.2858373 0.3128979 0.3128979 0.3288955 0.4279787 :EIG00041: 0.4752998 0.5160499 0.5160499 0.6297324 0.6609113 :EIG00046: 0.7265198 0.7983182 0.7983182 0.8242455 0.9734322 :EIG00051: 1.0542098 1.1097563 1.1258006 1.1258006 1.1567230 :EIG00056: 1.1567230 1.2009882 1.2391678 1.2899959 1.4046367 :EIG00061: 1.4046367 1.4630196 1.4630196 1.4714017 1.5005580 :EIG00066: 1.5786140 1.5993304 1.6442529 1.6442529 1.7026932 :EIG00071: 1.7306002 1.8856266 1.9290020 1.9375089 1.9375089 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083493 0.136201 2.00000000 :BAN00031: 31 0.106845 0.179125 2.00000000 :BAN00032: 32 0.125625 0.179125 2.00000000 :BAN00033: 33 0.158412 0.211262 2.00000000 :BAN00034: 34 0.181818 0.246356 2.00000000 :BAN00035: 35 0.187626 0.283529 2.00000000 :BAN00036: 36 0.188661 0.285843 2.00000000 :BAN00037: 37 0.237674 0.314704 1.92262783 :BAN00038: 38 0.237674 0.315141 1.89251973 :BAN00039: 39 0.267495 0.405847 0.10448748 :BAN00040: 40 0.267495 0.429648 0.08035913 :BAN00041: 41 0.350797 0.512628 0.00000000 :BAN00042: 42 0.350797 0.516050 0.00000000 :BAN00043: 43 0.515087 0.681245 0.00000000 :BAN00044: 44 0.538917 0.751329 0.00000000 :BAN00045: 45 0.615101 0.783874 0.00000000 Energy to separate low and high energystates: -0.07291 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.167621 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621710.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730983 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254744 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489566 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005817424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493212917 Ry :2S 001: 2S -59.417130890 Ry :2PP001: 2P* -51.119365715 Ry :2P 001: 2P -50.201941077 Ry :3S 001: 3S -6.086561158 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.836 0.000 0.000 428.836 :1S 002: 1S -860.325367649 Ry :2S 002: 2S -108.457494279 Ry :2PP002: 2P* -96.814084228 Ry :2P 002: 2P -94.126794811 Ry :3S 002: 3S -13.214095871 Ry :3PP002: 3P* -9.303036790 Ry :3P 002: 3P -8.933976269 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.582 0.000 0.000 58.582 :1S 003: 1S -75.265798101 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844647 0.000000 14883.120294 14888.964941 :RTO002: 2 39.076469 0.000000 34991.584623 35030.661092 :RTO003: 3 50.241226 0.000000 823.004913 873.246139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001681 :DIS : CHARGE DISTANCE ( 0.0016707 for atom 1 spin 1) 0.0007880 :BIG check (qbig,qrms,qtot) 0.557D-03 0.718D-03 0.788D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0000871 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003622 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0030 Expected 0.0097 Next 0.0094 All 1.0021 :INFO : Bounds 0.523D-01 0.200D+00 0.107D+02 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 5.031 RED 1.003 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.523D-01 0.936D-02 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.104D-03 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.802D-04 |PRATT|= 0.940D-03 ANGLE= 72.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5821374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.214 0.000 0.000 -119.214 partial forces :FOR003: 3.ATOM 97.585 0.000 0.000 -97.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.214 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.585000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30646E+00 :EFG001: EFG = 0.17162 *10**21 V / m**2 V20 TOT/SRF= 0.14863 -0.01935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08581 0.00000 0.00000 -0.08581 0.00000 0.00000 0.00000 -0.08581 0.00000 0.00000 -0.08581 0.00000 0.00000 0.00000 0.17162 0.00000 0.00000 0.17162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74333 *10**21 V / m**2 V20 TOT/SRF= -1.50977 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87167 0.00000 0.00000 0.87167 0.00000 0.00000 0.00000 0.87167 0.00000 0.00000 0.87167 0.00000 0.00000 0.00000 -1.74333 0.00000 0.00000 -1.74333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40433E+00 :EFG003: EFG = -0.51140 *10**21 V / m**2 V20 TOT/SRF= -0.44289 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51140 0.00000 0.00000 -0.51140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.999 0.000 0.000 -547.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.175 0.000 0.000 -156.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274318E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274318E-01 :DEN : DENSITY INTEGRALS = -6269.099768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41227 -0.56268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01872 0.41227 -0.39356 v5,v5c,v5x -1.31688 -0.56268 -0.75421 :VZERY:v0,v0c,v0x -0.65302 0.00000 -0.65302 v5,v5c,v5x -0.65302 0.00000 -0.65302 :VZERX:v0,v0c,v0x 0.03487 0.63659 -0.60172 v5,v5c,v5x 0.03487 0.63659 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5982449 -3.5982449 -3.5930463 -3.5930463 -3.5879627 :EIG00006: -3.5868293 -3.4736240 -3.4733428 -2.2205995 -2.2204845 :EIG00011: -2.2198899 -2.2198686 -2.2198493 -2.2198493 -2.2197589 :EIG00016: -2.2197589 -2.2188633 -2.2188252 -1.4114251 -1.4114251 :EIG00021: -1.4102012 -1.4098377 -1.4098377 -1.4085582 -0.5271223 :EIG00026: -0.4353892 -0.0144851 0.0526747 0.0972313 0.0972313 :EIG00031: 0.1378075 0.1761755 0.1761755 0.2451254 0.2472551 :EIG00036: 0.2858413 0.3129010 0.3129010 0.3288995 0.4279792 :EIG00041: 0.4752995 0.5160513 0.5160513 0.6297340 0.6609126 :EIG00046: 0.7265203 0.7983179 0.7983179 0.8242459 0.9734322 :EIG00051: 1.0542098 1.1097563 1.1258018 1.1258018 1.1567228 :EIG00056: 1.1567228 1.2009881 1.2391679 1.2899946 1.4046365 :EIG00061: 1.4046365 1.4630198 1.4630198 1.4714018 1.5005597 :EIG00066: 1.5786144 1.5993311 1.6442523 1.6442523 1.7026935 :EIG00071: 1.7306002 1.8856270 1.9290019 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083495 0.136203 2.00000000 :BAN00031: 31 0.106848 0.179126 2.00000000 :BAN00032: 32 0.125627 0.179126 2.00000000 :BAN00033: 33 0.158414 0.211266 2.00000000 :BAN00034: 34 0.181821 0.246361 2.00000000 :BAN00035: 35 0.187629 0.283532 2.00000000 :BAN00036: 36 0.188665 0.285847 2.00000000 :BAN00037: 37 0.237678 0.314707 1.92262715 :BAN00038: 38 0.237678 0.315145 1.89251990 :BAN00039: 39 0.267499 0.405849 0.10449023 :BAN00040: 40 0.267499 0.429649 0.08036271 :BAN00041: 41 0.350801 0.512630 0.00000000 :BAN00042: 42 0.350801 0.516051 0.00000000 :BAN00043: 43 0.515087 0.681244 0.00000000 :BAN00044: 44 0.538917 0.751329 0.00000000 :BAN00045: 45 0.615102 0.783875 0.00000000 Energy to separate low and high energystates: -0.07290 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4072 6.4510 6.2155 0.0277 2.1325 4.3185 0.0000 1.3404 1.2584 1.2019 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4884 6.0639 -3.5542 0.0694 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0616 0.3871 0.0989 6.1461 0.2249 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.167964 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1184 -0.4470 0.0097 -0.5969 9.9617 -2.2198 0.0002 -2.3331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0889 1.6120 0.1000 0.0545 0.2114 0.0094 0.2257 :VZZ002: EFG INSIDE SPHERE 2 = -1.730935 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254748 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1480 :VZZ003: EFG INSIDE SPHERE 3 = -0.489582 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.005733197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493209475 Ry :2S 001: 2S -59.417126752 Ry :2PP001: 2P* -51.119361665 Ry :2P 001: 2P -50.201937020 Ry :3S 001: 3S -6.086556534 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.806 0.000 0.000 428.806 :1S 002: 1S -860.325369032 Ry :2S 002: 2S -108.457495508 Ry :2PP002: 2P* -96.814085487 Ry :2P 002: 2P -94.126796066 Ry :3S 002: 3S -13.214096648 Ry :3PP002: 3P* -9.303037562 Ry :3P 002: 3P -8.933977031 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.584 0.000 0.000 58.584 :1S 003: 1S -75.265799290 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844629 0.000000 14883.120245 14888.964874 :RTO002: 2 39.076488 0.000000 34991.584637 35030.661125 :RTO003: 3 50.241247 0.000000 823.004923 873.246170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5821374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001646 :DIS : CHARGE DISTANCE ( 0.0016458 for atom 1 spin 1) 0.0007754 :BIG check (qbig,qrms,qtot) 0.549D-03 0.707D-03 0.775D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0000855 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0003568 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.672D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9834 Expected 0.0094 Next 0.1463 All 0.9849 :INFO : Bounds 0.531D-01 0.200D+00 0.684D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 6.720 RED 0.983 PRED 0.009 NEXT 0.146 :INFO : DMIXM and Projections 0.531D-01 0.146D+00 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.138D-03 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.455D-02 |PRATT|= 0.944D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5818258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.193 0.000 0.000 -119.193 partial forces :FOR003: 3.ATOM 97.591 0.000 0.000 -97.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.193 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.193000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.591000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30659E+00 :EFG001: EFG = 0.15818 *10**21 V / m**2 V20 TOT/SRF= 0.13699 -0.01927 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07909 0.00000 0.00000 -0.07909 0.00000 0.00000 0.00000 -0.07909 0.00000 0.00000 -0.07909 0.00000 0.00000 0.00000 0.15818 0.00000 0.00000 0.15818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74201 *10**21 V / m**2 V20 TOT/SRF= -1.50862 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 -1.74201 0.00000 0.00000 -1.74201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40426E+00 :EFG003: EFG = -0.51320 *10**21 V / m**2 V20 TOT/SRF= -0.44444 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 -0.51320 0.00000 0.00000 -0.51320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.692 0.000 0.000 -545.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.557 0.000 0.000 -156.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274810E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274810E-01 :DEN : DENSITY INTEGRALS = -6269.110726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41214 -0.56246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01862 0.41214 -0.39353 v5,v5c,v5x -1.31668 -0.56246 -0.75422 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5979975 -3.5979975 -3.5927980 -3.5927980 -3.5876364 :EIG00006: -3.5865027 -3.4736990 -3.4734179 -2.2206201 -2.2205051 :EIG00011: -2.2199103 -2.2198890 -2.2198687 -2.2198687 -2.2197784 :EIG00016: -2.2197784 -2.2188824 -2.2188442 -1.4115019 -1.4115019 :EIG00021: -1.4102709 -1.4099145 -1.4099145 -1.4086279 -0.5270795 :EIG00026: -0.4353706 -0.0144364 0.0528007 0.0973974 0.0973974 :EIG00031: 0.1380143 0.1762978 0.1762978 0.2453746 0.2474392 :EIG00036: 0.2860669 0.3130842 0.3130842 0.3291274 0.4280104 :EIG00041: 0.4752955 0.5161427 0.5161427 0.6298240 0.6609924 :EIG00046: 0.7265539 0.7983085 0.7983085 0.8242728 0.9734444 :EIG00051: 1.0542125 1.1097623 1.1258613 1.1258613 1.1567164 :EIG00056: 1.1567164 1.2009861 1.2391715 1.2899305 1.4046333 :EIG00061: 1.4046333 1.4630332 1.4630332 1.4714159 1.5006442 :EIG00066: 1.5786427 1.5993716 1.6442260 1.6442260 1.7027196 :EIG00071: 1.7306039 1.8856510 1.9289946 1.9375051 1.9375051 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083585 0.136276 2.00000000 :BAN00031: 31 0.106997 0.179161 2.00000000 :BAN00032: 32 0.125786 0.179161 2.00000000 :BAN00033: 33 0.158530 0.211488 2.00000000 :BAN00034: 34 0.182030 0.246614 2.00000000 :BAN00035: 35 0.187819 0.283708 2.00000000 :BAN00036: 36 0.188892 0.286073 2.00000000 :BAN00037: 37 0.237915 0.314890 1.92250541 :BAN00038: 38 0.237915 0.315327 1.89243340 :BAN00039: 39 0.267650 0.405969 0.10454948 :BAN00040: 40 0.267760 0.429698 0.08052167 :BAN00041: 41 0.351019 0.512719 0.00000000 :BAN00042: 42 0.351019 0.516143 0.00000000 :BAN00043: 43 0.515088 0.681224 0.00000000 :BAN00044: 44 0.538902 0.751346 0.00000000 :BAN00045: 45 0.615138 0.783934 0.00000000 Energy to separate low and high energystates: -0.07282 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4510 6.2139 0.0277 2.1325 4.3185 0.0000 1.3400 1.2583 1.2019 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3185 0.0617 0.3871 0.0990 6.1445 0.2252 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.194452 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5972 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6125 0.1001 0.0545 0.2116 0.0094 0.2259 :VZZ002: EFG INSIDE SPHERE 2 = -1.728029 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254934 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0394 0.1523 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.490592 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.000154554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9057387484 = 26.1334621172 sum_i Sigma_oo(i)*n(i)/2= 81.6653801141 *n/2= 81.6811987519 :EORB -0.70197973437 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492930085 Ry :2S 001: 2S -59.416827151 Ry :2PP001: 2P* -51.119063906 Ry :2P 001: 2P -50.201639116 Ry :3S 001: 3S -6.086277510 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.402 0.000 0.000 427.402 :1S 002: 1S -860.325404091 Ry :2S 002: 2S -108.457527337 Ry :2PP002: 2P* -96.814117942 Ry :2P 002: 2P -94.126828438 Ry :3S 002: 3S -13.214117823 Ry :3PP002: 3P* -9.303058548 Ry :3P 002: 3P -8.933997764 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265865987 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843726 0.000000 14883.117218 14888.960944 :RTO002: 2 39.077372 0.000000 34991.585033 35030.662404 :RTO003: 3 50.242412 0.000000 823.005301 873.247713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5787552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5818258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0002367 for atom 1 spin 1) 0.0000954 :BIG check (qbig,qrms,qtot) 0.789D-04 0.977D-04 0.954D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000433 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000465 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.586D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.3698 Expected 0.1463 Next 0.9559 All 0.1445 :INFO : Bounds 0.106D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.862 RED 0.370 PRED 0.146 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.120D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.311D-03 |PRATT|= 0.268D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5818175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.290 0.000 0.000 -118.290 partial forces :FOR003: 3.ATOM 97.880 0.000 0.000 -97.880 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.290 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.880 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.290000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.880000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30657E+00 :EFG001: EFG = 0.15801 *10**21 V / m**2 V20 TOT/SRF= 0.13684 -0.01928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07901 0.00000 0.00000 -0.07901 0.00000 0.00000 0.00000 -0.07901 0.00000 0.00000 -0.07901 0.00000 0.00000 0.00000 0.15801 0.00000 0.00000 0.15801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74112 *10**21 V / m**2 V20 TOT/SRF= -1.50785 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87056 0.00000 0.00000 0.87056 0.00000 0.00000 0.00000 0.87056 0.00000 0.00000 0.87056 0.00000 0.00000 0.00000 -1.74112 0.00000 0.00000 -1.74112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40426E+00 :EFG003: EFG = -0.51319 *10**21 V / m**2 V20 TOT/SRF= -0.44444 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 -0.51319 0.00000 0.00000 -0.51319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.097 0.000 0.000 -546.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.473 0.000 0.000 -156.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274796E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274796E-01 :DEN : DENSITY INTEGRALS = -6269.110328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41216 -0.56248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01863 0.41216 -0.39353 v5,v5c,v5x -1.31669 -0.56248 -0.75422 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980075 -3.5980075 -3.5928080 -3.5928080 -3.5876428 :EIG00006: -3.5865091 -3.4736883 -3.4734072 -2.2206212 -2.2205063 :EIG00011: -2.2199114 -2.2198900 -2.2198701 -2.2198701 -2.2197797 :EIG00016: -2.2197797 -2.2188839 -2.2188457 -1.4114911 -1.4114911 :EIG00021: -1.4102607 -1.4099036 -1.4099036 -1.4086176 -0.5270870 :EIG00026: -0.4353755 -0.0144386 0.0527914 0.0973889 0.0973889 :EIG00031: 0.1380018 0.1762896 0.1762896 0.2453675 0.2474360 :EIG00036: 0.2860556 0.3130760 0.3130760 0.3291161 0.4280089 :EIG00041: 0.4752970 0.5161392 0.5161392 0.6298177 0.6609904 :EIG00046: 0.7265524 0.7983103 0.7983103 0.8242703 0.9734480 :EIG00051: 1.0542138 1.1097638 1.1258539 1.1258539 1.1567181 :EIG00056: 1.1567181 1.2009861 1.2391683 1.2899383 1.4046351 :EIG00061: 1.4046351 1.4630313 1.4630313 1.4714179 1.5006349 :EIG00066: 1.5786423 1.5993674 1.6442308 1.6442308 1.7027208 :EIG00071: 1.7306047 1.8856483 1.9289941 1.9375057 1.9375057 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083577 0.136269 2.00000000 :BAN00031: 31 0.106989 0.179156 2.00000000 :BAN00032: 32 0.125777 0.179156 2.00000000 :BAN00033: 33 0.158522 0.211477 2.00000000 :BAN00034: 34 0.182020 0.246606 2.00000000 :BAN00035: 35 0.187810 0.283704 2.00000000 :BAN00036: 36 0.188884 0.286062 2.00000000 :BAN00037: 37 0.237907 0.314881 1.92250664 :BAN00038: 38 0.237907 0.315319 1.89243720 :BAN00039: 39 0.267642 0.405964 0.10453984 :BAN00040: 40 0.267751 0.429695 0.08051632 :BAN00041: 41 0.351011 0.512716 0.00000000 :BAN00042: 42 0.351011 0.516139 0.00000000 :BAN00043: 43 0.515088 0.681229 0.00000000 :BAN00044: 44 0.538907 0.751343 0.00000000 :BAN00045: 45 0.615139 0.783929 0.00000000 Energy to separate low and high energystates: -0.07282 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79209 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4507 6.2167 0.0277 2.1324 4.3184 0.0000 1.3380 1.2610 1.2026 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0988 6.1474 0.2251 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.328893 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621510.0162 0.0096 0.5475 1.0740 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6118 0.1001 0.0545 0.2114 0.0094 0.2258 :VZZ002: EFG INSIDE SPHERE 2 = -1.721484 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254681 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1279 0.0393 0.1521 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489843 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.001492685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492950563 Ry :2S 001: 2S -59.416839021 Ry :2PP001: 2P* -51.119076829 Ry :2P 001: 2P -50.201651946 Ry :3S 001: 3S -6.086285848 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.611 0.000 0.000 427.611 :1S 002: 1S -860.325400718 Ry :2S 002: 2S -108.457525417 Ry :2PP002: 2P* -96.814115769 Ry :2P 002: 2P -94.126826298 Ry :3S 002: 3S -13.214118864 Ry :3PP002: 3P* -9.303059618 Ry :3P 002: 3P -8.933998889 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.664 0.000 0.000 58.664 :1S 003: 1S -75.265853699 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842482 0.000000 14883.117517 14888.959999 :RTO002: 2 39.077571 0.000000 34991.584942 35030.662514 :RTO003: 3 50.241839 0.000000 823.005259 873.247099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5756716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1086787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8473036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2546812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5818175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022382 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002278 :DIS : CHARGE DISTANCE ( 0.0022382 for atom 1 spin 1) 0.0010599 :BIG check (qbig,qrms,qtot) 0.746D-03 0.964D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0001418 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0005038 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 8.0047 Expected 0.9559 Next 0.0869 All 9.8110 :INFO : Bounds 0.523D-01 0.200D+00 0.115D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 5.826 RED 8.005 PRED 0.956 NEXT 0.087 :INFO : DMIXM and Projections 0.523D-01 0.869D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.195D-03 ANGLE= 81.3 DEGREES :DIRB : |BROYD|= 0.410D-03 |PRATT|= 0.131D-02 ANGLE= 101.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5818446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.486 0.000 0.000 -118.486 partial forces :FOR003: 3.ATOM 97.809 0.000 0.000 -97.809 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.486 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.809 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.809000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30657E+00 :EFG001: EFG = 0.15815 *10**21 V / m**2 V20 TOT/SRF= 0.13696 -0.01928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07908 0.00000 0.00000 -0.07908 0.00000 0.00000 0.00000 -0.07908 0.00000 0.00000 -0.07908 0.00000 0.00000 0.00000 0.15815 0.00000 0.00000 0.15815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10482E+00 :EFG002: EFG = -1.74175 *10**21 V / m**2 V20 TOT/SRF= -1.50840 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87088 0.00000 0.00000 0.87088 0.00000 0.00000 0.00000 0.87088 0.00000 0.00000 0.87088 0.00000 0.00000 0.00000 -1.74175 0.00000 0.00000 -1.74175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40426E+00 :EFG003: EFG = -0.51306 *10**21 V / m**2 V20 TOT/SRF= -0.44432 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 -0.51306 0.00000 0.00000 -0.51306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.081 0.000 0.000 -546.081 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.490 0.000 0.000 -156.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :DEN : DENSITY INTEGRALS = -6269.109695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41216 -0.56249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01863 0.41216 -0.39353 v5,v5c,v5x -1.31670 -0.56249 -0.75422 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980233 -3.5980233 -3.5928239 -3.5928239 -3.5876626 :EIG00006: -3.5865290 -3.4736888 -3.4734076 -2.2206182 -2.2205032 :EIG00011: -2.2199084 -2.2198871 -2.2198670 -2.2198670 -2.2197766 :EIG00016: -2.2197766 -2.2188807 -2.2188426 -1.4114915 -1.4114915 :EIG00021: -1.4102613 -1.4099041 -1.4099041 -1.4086182 -0.5270860 :EIG00026: -0.4353740 -0.0144411 0.0527856 0.0973809 0.0973809 :EIG00031: 0.1379906 0.1762848 0.1762848 0.2453532 0.2474244 :EIG00036: 0.2860419 0.3130664 0.3130664 0.3291022 0.4280072 :EIG00041: 0.4752965 0.5161343 0.5161343 0.6298135 0.6609858 :EIG00046: 0.7265513 0.7983098 0.7983098 0.8242696 0.9734450 :EIG00051: 1.0542127 1.1097627 1.1258532 1.1258532 1.1567175 :EIG00056: 1.1567175 1.2009862 1.2391700 1.2899390 1.4046345 :EIG00061: 1.4046345 1.4630314 1.4630314 1.4714161 1.5006335 :EIG00066: 1.5786398 1.5993669 1.6442300 1.6442300 1.7027181 :EIG00071: 1.7306040 1.8856477 1.9289949 1.9375054 1.9375054 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083574 0.136267 2.00000000 :BAN00031: 31 0.106982 0.179156 2.00000000 :BAN00032: 32 0.125769 0.179156 2.00000000 :BAN00033: 33 0.158517 0.211464 2.00000000 :BAN00034: 34 0.182009 0.246592 2.00000000 :BAN00035: 35 0.187800 0.283693 2.00000000 :BAN00036: 36 0.188871 0.286048 2.00000000 :BAN00037: 37 0.237894 0.314872 1.92251257 :BAN00038: 38 0.237894 0.315309 1.89244068 :BAN00039: 39 0.267633 0.405957 0.10453897 :BAN00040: 40 0.267736 0.429693 0.08050778 :BAN00041: 41 0.350998 0.512711 0.00000000 :BAN00042: 42 0.350998 0.516134 0.00000000 :BAN00043: 43 0.515088 0.681228 0.00000000 :BAN00044: 44 0.538905 0.751344 0.00000000 :BAN00045: 45 0.615136 0.783927 0.00000000 Energy to separate low and high energystates: -0.07283 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79208 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4507 6.2169 0.0277 2.1324 4.3184 0.0000 1.3380 1.2610 1.2026 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0988 6.1475 0.2251 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.327591 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.847979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621510.0162 0.0096 0.5474 1.0740 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6118 0.1001 0.0545 0.2114 0.0094 0.2258 :VZZ002: EFG INSIDE SPHERE 2 = -1.721602 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254673 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.001836086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492962111 Ry :2S 001: 2S -59.416857076 Ry :2PP001: 2P* -51.119094146 Ry :2P 001: 2P -50.201669327 Ry :3S 001: 3S -6.086303757 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.623 0.000 0.000 427.623 :1S 002: 1S -860.325398830 Ry :2S 002: 2S -108.457522996 Ry :2PP002: 2P* -96.814113436 Ry :2P 002: 2P -94.126823953 Ry :3S 002: 3S -13.214115788 Ry :3PP002: 3P* -9.303056546 Ry :3P 002: 3P -8.933995811 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.664 0.000 0.000 58.664 :1S 003: 1S -75.265855728 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842510 0.000000 14883.117548 14888.960057 :RTO002: 2 39.077471 0.000000 34991.584954 35030.662425 :RTO003: 3 50.241836 0.000000 823.005263 873.247099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5755581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1087808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8472661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2546733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5818446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002326 :DIS : CHARGE DISTANCE ( 0.0023509 for atom 1 spin 1) 0.0011117 :BIG check (qbig,qrms,qtot) 0.784D-03 0.101D-02 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0001444 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0005248 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.579D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0301 Expected 0.0869 Next 0.0504 All 1.0412 :INFO : Bounds 0.502D-01 0.200D+00 0.198D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 5.793 RED 1.030 PRED 0.087 NEXT 0.050 :INFO : DMIXM and Projections 0.502D-01 0.504D-01 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.190D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.131D-02 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5817788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891905 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.458 0.000 0.000 -118.458 partial forces :FOR003: 3.ATOM 97.826 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.458 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.826000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30652E+00 :EFG001: EFG = 0.16314 *10**21 V / m**2 V20 TOT/SRF= 0.14129 -0.01929 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08157 0.00000 0.00000 -0.08157 0.00000 0.00000 0.00000 -0.08157 0.00000 0.00000 -0.08157 0.00000 0.00000 0.00000 0.16314 0.00000 0.00000 0.16314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.73770 *10**21 V / m**2 V20 TOT/SRF= -1.50489 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86885 0.00000 0.00000 0.86885 0.00000 0.00000 0.00000 0.86885 0.00000 0.00000 0.86885 0.00000 0.00000 0.00000 -1.73770 0.00000 0.00000 -1.73770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40429E+00 :EFG003: EFG = -0.51307 *10**21 V / m**2 V20 TOT/SRF= -0.44433 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 -0.51307 0.00000 0.00000 -0.51307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.981 0.000 0.000 -546.981 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.259 0.000 0.000 -156.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274766E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274766E-01 :DEN : DENSITY INTEGRALS = -6269.110049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41220 -0.56251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01867 0.41220 -0.39353 v5,v5c,v5x -1.31672 -0.56251 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980114 -3.5980114 -3.5928119 -3.5928119 -3.5876590 :EIG00006: -3.5865253 -3.4736637 -3.4733826 -2.2206215 -2.2205065 :EIG00011: -2.2199114 -2.2198900 -2.2198712 -2.2198712 -2.2197809 :EIG00016: -2.2197809 -2.2188855 -2.2188474 -1.4114661 -1.4114661 :EIG00021: -1.4102375 -1.4098787 -1.4098787 -1.4085945 -0.5271046 :EIG00026: -0.4353875 -0.0144426 0.0527785 0.0973720 0.0973720 :EIG00031: 0.1379886 0.1762726 0.1762726 0.2453515 0.2474296 :EIG00036: 0.2860488 0.3130610 0.3130610 0.3291096 0.4280081 :EIG00041: 0.4753011 0.5161334 0.5161334 0.6298086 0.6609854 :EIG00046: 0.7265460 0.7983161 0.7983161 0.8242643 0.9734581 :EIG00051: 1.0542186 1.1097676 1.1258370 1.1258370 1.1567239 :EIG00056: 1.1567239 1.2009871 1.2391597 1.2899571 1.4046399 :EIG00061: 1.4046399 1.4630264 1.4630264 1.4714212 1.5006137 :EIG00066: 1.5786454 1.5993556 1.6442432 1.6442432 1.7027251 :EIG00071: 1.7306069 1.8856424 1.9289927 1.9375085 1.9375085 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083564 0.136258 2.00000000 :BAN00031: 31 0.106974 0.179146 2.00000000 :BAN00032: 32 0.125760 0.179146 2.00000000 :BAN00033: 33 0.158508 0.211464 2.00000000 :BAN00034: 34 0.182003 0.246590 2.00000000 :BAN00035: 35 0.187790 0.283696 2.00000000 :BAN00036: 36 0.188869 0.286055 2.00000000 :BAN00037: 37 0.237894 0.314866 1.92252365 :BAN00038: 38 0.237894 0.315303 1.89245280 :BAN00039: 39 0.267636 0.405959 0.10452667 :BAN00040: 40 0.267736 0.429694 0.08050333 :BAN00041: 41 0.351002 0.512710 0.00000000 :BAN00042: 42 0.351002 0.516133 0.00000000 :BAN00043: 43 0.515089 0.681239 0.00000000 :BAN00044: 44 0.538920 0.751337 0.00000000 :BAN00045: 45 0.615142 0.783919 0.00000000 Energy to separate low and high energystates: -0.07284 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79208 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2168 0.0277 2.1324 4.3184 0.0000 1.3380 1.2609 1.2025 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0988 6.1475 0.2250 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.325038 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621510.0162 0.0096 0.5475 1.0740 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0891 1.6118 0.1001 0.0545 0.2114 0.0094 0.2258 :VZZ002: EFG INSIDE SPHERE 2 = -1.721978 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254658 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0864 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489725 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.001576261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493000124 Ry :2S 001: 2S -59.416857527 Ry :2PP001: 2P* -51.119099148 Ry :2P 001: 2P -50.201673930 Ry :3S 001: 3S -6.086292294 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.047 0.000 0.000 428.047 :1S 002: 1S -860.325384381 Ry :2S 002: 2S -108.457514322 Ry :2PP002: 2P* -96.814103747 Ry :2P 002: 2P -94.126814399 Ry :3S 002: 3S -13.214118857 Ry :3PP002: 3P* -9.303059710 Ry :3P 002: 3P -8.933999187 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.631 0.000 0.000 58.631 :1S 003: 1S -75.265827882 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842659 0.000000 14883.118693 14888.961352 :RTO002: 2 39.077685 0.000000 34991.584610 35030.662295 :RTO003: 3 50.241510 0.000000 823.005099 873.246609 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5755816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1087483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8473025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2546576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5817788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002657 :DIS : CHARGE DISTANCE ( 0.0021964 for atom 1 spin 1) 0.0010583 :BIG check (qbig,qrms,qtot) 0.732D-03 0.949D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0004940 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.575D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9604 Expected 0.0504 Next 0.0490 All 0.9420 :INFO : Bounds 0.533D-01 0.200D+00 0.204D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 5.747 RED 0.960 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.533D-01 0.490D-01 :DIRP : |BROYD|= 0.837D-04 |PRATT|= 0.196D-03 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.131D-02 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5817613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.934 0.000 0.000 -118.934 partial forces :FOR003: 3.ATOM 97.628 0.000 0.000 -97.628 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.934 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.628 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.628000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30653E+00 :EFG001: EFG = 0.16428 *10**21 V / m**2 V20 TOT/SRF= 0.14227 -0.01928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08214 0.00000 0.00000 -0.08214 0.00000 0.00000 0.00000 -0.08214 0.00000 0.00000 -0.08214 0.00000 0.00000 0.00000 0.16428 0.00000 0.00000 0.16428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.73696 *10**21 V / m**2 V20 TOT/SRF= -1.50425 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86848 0.00000 0.00000 0.86848 0.00000 0.00000 0.00000 0.86848 0.00000 0.00000 0.86848 0.00000 0.00000 0.00000 -1.73696 0.00000 0.00000 -1.73696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40428E+00 :EFG003: EFG = -0.51294 *10**21 V / m**2 V20 TOT/SRF= -0.44422 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25647 0.00000 0.00000 0.25647 0.00000 0.00000 0.00000 0.25647 0.00000 0.00000 0.25647 0.00000 0.00000 0.00000 -0.51294 0.00000 0.00000 -0.51294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.922 0.000 0.000 -546.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.268 0.000 0.000 -156.268 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :DEN : DENSITY INTEGRALS = -6269.110601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41220 -0.56250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01867 0.41220 -0.39353 v5,v5c,v5x -1.31671 -0.56250 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5980017 -3.5980017 -3.5928021 -3.5928021 -3.5876534 :EIG00006: -3.5865197 -3.4736682 -3.4733871 -2.2206163 -2.2205014 :EIG00011: -2.2199062 -2.2198849 -2.2198663 -2.2198663 -2.2197760 :EIG00016: -2.2197760 -2.2188807 -2.2188425 -1.4114706 -1.4114706 :EIG00021: -1.4102422 -1.4098832 -1.4098832 -1.4085991 -0.5271023 :EIG00026: -0.4353856 -0.0144411 0.0527838 0.0973767 0.0973767 :EIG00031: 0.1379972 0.1762765 0.1762765 0.2453564 0.2474331 :EIG00036: 0.2860585 0.3130660 0.3130660 0.3291193 0.4280100 :EIG00041: 0.4753013 0.5161366 0.5161366 0.6298123 0.6609866 :EIG00046: 0.7265462 0.7983163 0.7983163 0.8242650 0.9734575 :EIG00051: 1.0542187 1.1097679 1.1258388 1.1258388 1.1567242 :EIG00056: 1.1567242 1.2009877 1.2391604 1.2899560 1.4046403 :EIG00061: 1.4046403 1.4630267 1.4630267 1.4714206 1.5006163 :EIG00066: 1.5786467 1.5993566 1.6442421 1.6442421 1.7027254 :EIG00071: 1.7306068 1.8856427 1.9289927 1.9375089 1.9375089 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083568 0.136261 2.00000000 :BAN00031: 31 0.106978 0.179148 2.00000000 :BAN00032: 32 0.125766 0.179148 2.00000000 :BAN00033: 33 0.158512 0.211471 2.00000000 :BAN00034: 34 0.182010 0.246596 2.00000000 :BAN00035: 35 0.187794 0.283700 2.00000000 :BAN00036: 36 0.188875 0.286065 2.00000000 :BAN00037: 37 0.237900 0.314871 1.92252177 :BAN00038: 38 0.237900 0.315308 1.89244815 :BAN00039: 39 0.267642 0.405963 0.10452658 :BAN00040: 40 0.267743 0.429696 0.08050350 :BAN00041: 41 0.351009 0.512713 0.00000000 :BAN00042: 42 0.351009 0.516137 0.00000000 :BAN00043: 43 0.515089 0.681238 0.00000000 :BAN00044: 44 0.538920 0.751338 0.00000000 :BAN00045: 45 0.615143 0.783921 0.00000000 Energy to separate low and high energystates: -0.07284 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79209 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2167 0.0277 2.1324 4.3184 0.0000 1.3380 1.2609 1.2025 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0988 6.1474 0.2251 0.0217 0.1439 :VZZ001: EFG INSIDE SPHERE 1 = 0.323888 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621510.0162 0.0096 0.5475 1.0740 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0801 0.0891 1.6118 0.1001 0.0545 0.2114 0.0094 0.2258 :VZZ002: EFG INSIDE SPHERE 2 = -1.721999 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254663 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4618 5.9720 -1.4089 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0939 0.1145 0.1278 0.0393 0.1521 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489740 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.001321448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.493001496 Ry :2S 001: 2S -59.416853105 Ry :2PP001: 2P* -51.119095490 Ry :2P 001: 2P -50.201670203 Ry :3S 001: 3S -6.086283771 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 428.015 0.000 0.000 428.015 :1S 002: 1S -860.325375554 Ry :2S 002: 2S -108.457506469 Ry :2PP002: 2P* -96.814095716 Ry :2P 002: 2P -94.126806392 Ry :3S 002: 3S -13.214113597 Ry :3PP002: 3P* -9.303054488 Ry :3P 002: 3P -8.933994020 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.632 0.000 0.000 58.632 :1S 003: 1S -75.265835189 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842642 0.000000 14883.118924 14888.961566 :RTO002: 2 39.077648 0.000000 34991.584523 35030.662170 :RTO003: 3 50.241583 0.000000 823.005082 873.246665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5756410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1087030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8473122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2546635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5817613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002583 :DIS : CHARGE DISTANCE ( 0.0021493 for atom 1 spin 1) 0.0010374 :BIG check (qbig,qrms,qtot) 0.716D-03 0.929D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0001386 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0004837 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9798 Expected 0.0490 Next 0.0379 All 0.9793 :INFO : Bounds 0.545D-01 0.200D+00 0.264D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 5.702 RED 0.980 PRED 0.049 NEXT 0.038 :INFO : DMIXM and Projections 0.545D-01 0.379D-01 :DIRP : |BROYD|= 0.365D-03 |PRATT|= 0.195D-03 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.131D-02 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5816888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891886 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.907 0.000 0.000 -118.907 partial forces :FOR003: 3.ATOM 97.636 0.000 0.000 -97.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.907 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.636000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30655E+00 :EFG001: EFG = 0.16978 *10**21 V / m**2 V20 TOT/SRF= 0.14703 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08489 0.00000 0.00000 -0.08489 0.00000 0.00000 0.00000 -0.08489 0.00000 0.00000 -0.08489 0.00000 0.00000 0.00000 0.16978 0.00000 0.00000 0.16978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10481E+00 :EFG002: EFG = -1.73413 *10**21 V / m**2 V20 TOT/SRF= -1.50180 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86706 0.00000 0.00000 0.86706 0.00000 0.00000 0.00000 0.86706 0.00000 0.00000 0.86706 0.00000 0.00000 0.00000 -1.73413 0.00000 0.00000 -1.73413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40427E+00 :EFG003: EFG = -0.51234 *10**21 V / m**2 V20 TOT/SRF= -0.44370 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51234 0.00000 0.00000 -0.51234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.421 0.000 0.000 -546.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.355 0.000 0.000 -156.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274760E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274760E-01 :DEN : DENSITY INTEGRALS = -6269.113107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41217 -0.56246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01865 0.41217 -0.39352 v5,v5c,v5x -1.31667 -0.56246 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5979491 -3.5979491 -3.5927493 -3.5927493 -3.5876237 :EIG00006: -3.5864899 -3.4736928 -3.4734117 -2.2205978 -2.2204829 :EIG00011: -2.2198877 -2.2198663 -2.2198488 -2.2198488 -2.2197585 :EIG00016: -2.2197585 -2.2188636 -2.2188255 -1.4114950 -1.4114950 :EIG00021: -1.4102673 -1.4099077 -1.4099077 -1.4086243 -0.5270888 :EIG00026: -0.4353756 -0.0144331 0.0528138 0.0974031 0.0974031 :EIG00031: 0.1380451 0.1762991 0.1762991 0.2453834 0.2474514 :EIG00036: 0.2861113 0.3130941 0.3130941 0.3291721 0.4280191 :EIG00041: 0.4753007 0.5161529 0.5161529 0.6298333 0.6609934 :EIG00046: 0.7265475 0.7983161 0.7983161 0.8242693 0.9734524 :EIG00051: 1.0542185 1.1097679 1.1258511 1.1258511 1.1567244 :EIG00056: 1.1567244 1.2009903 1.2391644 1.2899468 1.4046406 :EIG00061: 1.4046406 1.4630289 1.4630289 1.4714165 1.5006334 :EIG00066: 1.5786534 1.5993630 1.6442345 1.6442345 1.7027255 :EIG00071: 1.7306057 1.8856458 1.9289928 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083589 0.136280 2.00000000 :BAN00031: 31 0.107004 0.179157 2.00000000 :BAN00032: 32 0.125796 0.179157 2.00000000 :BAN00033: 33 0.158537 0.211514 2.00000000 :BAN00034: 34 0.182044 0.246624 2.00000000 :BAN00035: 35 0.187823 0.283718 2.00000000 :BAN00036: 36 0.188907 0.286117 2.00000000 :BAN00037: 37 0.237931 0.314899 1.92251837 :BAN00038: 38 0.237931 0.315336 1.89243169 :BAN00039: 39 0.267677 0.405982 0.10453820 :BAN00040: 40 0.267780 0.429708 0.08051174 :BAN00041: 41 0.351046 0.512729 0.00000000 :BAN00042: 42 0.351046 0.516153 0.00000000 :BAN00043: 43 0.515091 0.681232 0.00000000 :BAN00044: 44 0.538914 0.751344 0.00000000 :BAN00045: 45 0.615148 0.783933 0.00000000 Energy to separate low and high energystates: -0.07282 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79212 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2165 0.0277 2.1324 4.3184 0.0000 1.3380 1.2608 1.2025 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0988 6.1472 0.2251 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.317456 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5475 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6118 0.1001 0.0545 0.2115 0.0094 0.2258 :VZZ002: EFG INSIDE SPHERE 2 = -1.722076 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0940 0.1145 0.1279 0.0393 0.1521 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489845 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -116.000112095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492991149 Ry :2S 001: 2S -59.416822265 Ry :2PP001: 2P* -51.119067383 Ry :2P 001: 2P -50.201641851 Ry :3S 001: 3S -6.086238076 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.748 0.000 0.000 427.748 :1S 002: 1S -860.325348355 Ry :2S 002: 2S -108.457481522 Ry :2PP002: 2P* -96.814070364 Ry :2P 002: 2P -94.126781095 Ry :3S 002: 3S -13.214095024 Ry :3PP002: 3P* -9.303036025 Ry :3P 002: 3P -8.933975703 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265871109 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842517 0.000000 14883.119846 14888.962363 :RTO002: 2 39.077508 0.000000 34991.584292 35030.661800 :RTO003: 3 50.241969 0.000000 823.005012 873.246981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5759641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1084480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8473715 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2546977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5816888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002157 :DIS : CHARGE DISTANCE ( 0.0019083 for atom 1 spin 1) 0.0009259 :BIG check (qbig,qrms,qtot) 0.636D-03 0.828D-03 0.926D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0001232 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0004302 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.8891 Expected 0.0379 Next 0.0393 All 0.8893 :INFO : Bounds 0.612D-01 0.200D+00 0.255D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 5.659 RED 0.889 PRED 0.038 NEXT 0.039 :INFO : DMIXM and Projections 0.612D-01 0.393D-01 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.193D-03 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.131D-02 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5816697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.673 0.000 0.000 -118.673 partial forces :FOR003: 3.ATOM 97.709 0.000 0.000 -97.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.673 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.709000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30655E+00 :EFG001: EFG = 0.17204 *10**21 V / m**2 V20 TOT/SRF= 0.14899 -0.01923 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08602 0.00000 0.00000 -0.08602 0.00000 0.00000 0.00000 -0.08602 0.00000 0.00000 -0.08602 0.00000 0.00000 0.00000 0.17204 0.00000 0.00000 0.17204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10481E+00 :EFG002: EFG = -1.73337 *10**21 V / m**2 V20 TOT/SRF= -1.50114 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86669 0.00000 0.00000 0.86669 0.00000 0.00000 0.00000 0.86669 0.00000 0.00000 0.86669 0.00000 0.00000 0.00000 -1.73337 0.00000 0.00000 -1.73337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40426E+00 :EFG003: EFG = -0.51217 *10**21 V / m**2 V20 TOT/SRF= -0.44355 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25608 0.00000 0.00000 0.25608 0.00000 0.00000 0.00000 0.25608 0.00000 0.00000 0.25608 0.00000 0.00000 0.00000 -0.51217 0.00000 0.00000 -0.51217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.283 0.000 0.000 -546.283 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.373 0.000 0.000 -156.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274748E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274748E-01 :DEN : DENSITY INTEGRALS = -6269.113591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41216 -0.56244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01864 0.41216 -0.39352 v5,v5c,v5x -1.31665 -0.56244 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5979301 -3.5979301 -3.5927303 -3.5927303 -3.5876143 :EIG00006: -3.5864806 -3.4736969 -3.4734158 -2.2205993 -2.2204843 :EIG00011: -2.2198891 -2.2198678 -2.2198504 -2.2198504 -2.2197601 :EIG00016: -2.2197601 -2.2188654 -2.2188273 -1.4114990 -1.4114990 :EIG00021: -1.4102714 -1.4099116 -1.4099116 -1.4086284 -0.5270866 :EIG00026: -0.4353747 -0.0144311 0.0528236 0.0974109 0.0974109 :EIG00031: 0.1380617 0.1763052 0.1763052 0.2453917 0.2474573 :EIG00036: 0.2861300 0.3131029 0.3131029 0.3291910 0.4280215 :EIG00041: 0.4753001 0.5161572 0.5161572 0.6298399 0.6609952 :EIG00046: 0.7265469 0.7983162 0.7983162 0.8242701 0.9734514 :EIG00051: 1.0542189 1.1097675 1.1258543 1.1258543 1.1567244 :EIG00056: 1.1567244 1.2009908 1.2391645 1.2899442 1.4046405 :EIG00061: 1.4046405 1.4630294 1.4630294 1.4714152 1.5006380 :EIG00066: 1.5786560 1.5993642 1.6442332 1.6442332 1.7027256 :EIG00071: 1.7306055 1.8856468 1.9289926 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083596 0.136285 2.00000000 :BAN00031: 31 0.107012 0.179160 2.00000000 :BAN00032: 32 0.125806 0.179160 2.00000000 :BAN00033: 33 0.158544 0.211529 2.00000000 :BAN00034: 34 0.182055 0.246633 2.00000000 :BAN00035: 35 0.187831 0.283724 2.00000000 :BAN00036: 36 0.188918 0.286136 2.00000000 :BAN00037: 37 0.237941 0.314908 1.92251807 :BAN00038: 38 0.237941 0.315345 1.89242618 :BAN00039: 39 0.267689 0.405989 0.10454176 :BAN00040: 40 0.267793 0.429712 0.08051400 :BAN00041: 41 0.351059 0.512733 0.00000000 :BAN00042: 42 0.351059 0.516157 0.00000000 :BAN00043: 43 0.515091 0.681230 0.00000000 :BAN00044: 44 0.538913 0.751345 0.00000000 :BAN00045: 45 0.615150 0.783936 0.00000000 Energy to separate low and high energystates: -0.07281 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79213 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.109119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2164 0.0277 2.1324 4.3184 0.0000 1.3380 1.2607 1.2024 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5539 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0989 6.1471 0.2251 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.314756 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5475 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5971 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6119 0.1001 0.0545 0.2115 0.0094 0.2259 :VZZ002: EFG INSIDE SPHERE 2 = -1.722086 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254707 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0940 0.1145 0.1279 0.0393 0.1522 0.0059 0.1481 :VZZ003: EFG INSIDE SPHERE 3 = -0.489877 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.999804843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492982515 Ry :2S 001: 2S -59.416808425 Ry :2PP001: 2P* -51.119054212 Ry :2P 001: 2P -50.201628620 Ry :3S 001: 3S -6.086221961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.670 0.000 0.000 427.670 :1S 002: 1S -860.325352401 Ry :2S 002: 2S -108.457484958 Ry :2PP002: 2P* -96.814073922 Ry :2P 002: 2P -94.126784637 Ry :3S 002: 3S -13.214096751 Ry :3PP002: 3P* -9.303037735 Ry :3P 002: 3P -8.933977382 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.649 0.000 0.000 58.649 :1S 003: 1S -75.265875155 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842476 0.000000 14883.120108 14888.962583 :RTO002: 2 39.077549 0.000000 34991.584340 35030.661889 :RTO003: 3 50.242032 0.000000 823.004976 873.247008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5760722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1083550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8474008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5816697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002044 :DIS : CHARGE DISTANCE ( 0.0018176 for atom 1 spin 1) 0.0008826 :BIG check (qbig,qrms,qtot) 0.606D-03 0.789D-03 0.883D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0001172 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0004094 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.562D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9515 Expected 0.0393 Next 0.0303 All 0.9518 :INFO : Bounds 0.643D-01 0.200D+00 0.330D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 5.617 RED 0.952 PRED 0.039 NEXT 0.030 :INFO : DMIXM and Projections 0.643D-01 0.303D-01 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.191D-03 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.131D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5816156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.613 0.000 0.000 -118.613 partial forces :FOR003: 3.ATOM 97.724 0.000 0.000 -97.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.613 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.724000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30657E+00 :EFG001: EFG = 0.17997 *10**21 V / m**2 V20 TOT/SRF= 0.15586 -0.01919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08998 0.00000 0.00000 -0.08998 0.00000 0.00000 0.00000 -0.08998 0.00000 0.00000 -0.08998 0.00000 0.00000 0.00000 0.17997 0.00000 0.00000 0.17997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10481E+00 :EFG002: EFG = -1.73140 *10**21 V / m**2 V20 TOT/SRF= -1.49943 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86570 0.00000 0.00000 0.86570 0.00000 0.00000 0.00000 0.86570 0.00000 0.00000 0.86570 0.00000 0.00000 0.00000 -1.73140 0.00000 0.00000 -1.73140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40425E+00 :EFG003: EFG = -0.51174 *10**21 V / m**2 V20 TOT/SRF= -0.44318 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51174 0.00000 0.00000 -0.51174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.929 0.000 0.000 -545.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.402 0.000 0.000 -156.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274695E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274695E-01 :DEN : DENSITY INTEGRALS = -6269.114581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41215 -0.56240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01863 0.41215 -0.39352 v5,v5c,v5x -1.31661 -0.56240 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5978672 -3.5978672 -3.5926672 -3.5926672 -3.5875856 :EIG00006: -3.5864518 -3.4737018 -3.4734207 -2.2206169 -2.2205019 :EIG00011: -2.2199067 -2.2198853 -2.2198684 -2.2198684 -2.2197781 :EIG00016: -2.2197781 -2.2188837 -2.2188455 -1.4115035 -1.4115035 :EIG00021: -1.4102765 -1.4099161 -1.4099161 -1.4086335 -0.5270839 :EIG00026: -0.4353764 -0.0144256 0.0528539 0.0974336 0.0974336 :EIG00031: 0.1381155 0.1763216 0.1763216 0.2454172 0.2474759 :EIG00036: 0.2861917 0.3131297 0.3131297 0.3292537 0.4280281 :EIG00041: 0.4752973 0.5161689 0.5161689 0.6298603 0.6610002 :EIG00046: 0.7265432 0.7983173 0.7983173 0.8242710 0.9734498 :EIG00051: 1.0542211 1.1097658 1.1258626 1.1258626 1.1567243 :EIG00056: 1.1567243 1.2009917 1.2391622 1.2899373 1.4046402 :EIG00061: 1.4046402 1.4630302 1.4630302 1.4714113 1.5006499 :EIG00066: 1.5786656 1.5993656 1.6442315 1.6442315 1.7027266 :EIG00071: 1.7306049 1.8856498 1.9289917 1.9375112 1.9375112 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083615 0.136298 2.00000000 :BAN00031: 31 0.107035 0.179165 2.00000000 :BAN00032: 32 0.125834 0.179165 2.00000000 :BAN00033: 33 0.158565 0.211576 2.00000000 :BAN00034: 34 0.182091 0.246661 2.00000000 :BAN00035: 35 0.187858 0.283741 2.00000000 :BAN00036: 36 0.188951 0.286198 2.00000000 :BAN00037: 37 0.237973 0.314934 1.92251873 :BAN00038: 38 0.237973 0.315372 1.89240875 :BAN00039: 39 0.267728 0.406008 0.10455231 :BAN00040: 40 0.267832 0.429723 0.08052021 :BAN00041: 41 0.351100 0.512745 0.00000000 :BAN00042: 42 0.351100 0.516169 0.00000000 :BAN00043: 43 0.515089 0.681223 0.00000000 :BAN00044: 44 0.538911 0.751347 0.00000000 :BAN00045: 45 0.615156 0.783945 0.00000000 Energy to separate low and high energystates: -0.07280 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79217 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2161 0.0277 2.1324 4.3184 0.0000 1.3380 1.2605 1.2023 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5538 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0989 6.1468 0.2251 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.305028 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5475 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5972 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6120 0.1001 0.0545 0.2115 0.0094 0.2259 :VZZ002: EFG INSIDE SPHERE 2 = -1.722138 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254735 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0940 0.1145 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.489977 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.998979780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492946109 Ry :2S 001: 2S -59.416758133 Ry :2PP001: 2P* -51.119005635 Ry :2P 001: 2P -50.201579892 Ry :3S 001: 3S -6.086169020 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.457 0.000 0.000 427.457 :1S 002: 1S -860.325386161 Ry :2S 002: 2S -108.457514798 Ry :2PP002: 2P* -96.814104525 Ry :2P 002: 2P -94.126815138 Ry :3S 002: 3S -13.214115617 Ry :3PP002: 3P* -9.303056466 Ry :3P 002: 3P -8.933995894 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.655 0.000 0.000 58.655 :1S 003: 1S -75.265873035 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842346 0.000000 14883.120814 14888.963160 :RTO002: 2 39.077838 0.000000 34991.584674 35030.662512 :RTO003: 3 50.242108 0.000000 823.004845 873.246953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5764184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1080433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5816156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001729 :DIS : CHARGE DISTANCE ( 0.0015085 for atom 1 spin 1) 0.0007325 :BIG check (qbig,qrms,qtot) 0.503D-03 0.655D-03 0.732D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000966 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003379 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.8247 Expected 0.0303 Next 0.0362 All 0.8254 :INFO : Bounds 0.780D-01 0.200D+00 0.276D+01 0.780D-01 :DIRM : MEMORY 8/8 RESCALE 5.576 RED 0.825 PRED 0.030 NEXT 0.036 :INFO : DMIXM and Projections 0.780D-01 0.362D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.190D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.131D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5816062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.472 0.000 0.000 -118.472 partial forces :FOR003: 3.ATOM 97.747 0.000 0.000 -97.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.472 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.472000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.747000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30657E+00 :EFG001: EFG = 0.18096 *10**21 V / m**2 V20 TOT/SRF= 0.15672 -0.01918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09048 0.00000 0.00000 -0.09048 0.00000 0.00000 0.00000 -0.09048 0.00000 0.00000 -0.09048 0.00000 0.00000 0.00000 0.18096 0.00000 0.00000 0.18096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10481E+00 :EFG002: EFG = -1.73129 *10**21 V / m**2 V20 TOT/SRF= -1.49934 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86564 0.00000 0.00000 0.86564 0.00000 0.00000 0.00000 0.86564 0.00000 0.00000 0.86564 0.00000 0.00000 0.00000 -1.73129 0.00000 0.00000 -1.73129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40425E+00 :EFG003: EFG = -0.51171 *10**21 V / m**2 V20 TOT/SRF= -0.44316 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51171 0.00000 0.00000 -0.51171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.906 0.000 0.000 -545.906 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.402 0.000 0.000 -156.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274690E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274690E-01 :DEN : DENSITY INTEGRALS = -6269.114779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41215 -0.56239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01863 0.41215 -0.39352 v5,v5c,v5x -1.31660 -0.56239 -0.75421 :VZERY:v0,v0c,v0x -0.65301 0.00000 -0.65301 v5,v5c,v5x -0.65301 0.00000 -0.65301 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5978587 -3.5978587 -3.5926586 -3.5926586 -3.5875817 :EIG00006: -3.5864479 -3.4737024 -3.4734213 -2.2206186 -2.2205036 :EIG00011: -2.2199084 -2.2198871 -2.2198701 -2.2198701 -2.2197798 :EIG00016: -2.2197798 -2.2188854 -2.2188472 -1.4115041 -1.4115041 :EIG00021: -1.4102771 -1.4099167 -1.4099167 -1.4086340 -0.5270836 :EIG00026: -0.4353766 -0.0144247 0.0528580 0.0974367 0.0974367 :EIG00031: 0.1381229 0.1763239 0.1763239 0.2454207 0.2474785 :EIG00036: 0.2862002 0.3131333 0.3131333 0.3292622 0.4280291 :EIG00041: 0.4752970 0.5161704 0.5161704 0.6298630 0.6610009 :EIG00046: 0.7265427 0.7983175 0.7983175 0.8242711 0.9734497 :EIG00051: 1.0542214 1.1097657 1.1258636 1.1258636 1.1567243 :EIG00056: 1.1567243 1.2009918 1.2391618 1.2899365 1.4046402 :EIG00061: 1.4046402 1.4630301 1.4630301 1.4714109 1.5006513 :EIG00066: 1.5786669 1.5993656 1.6442313 1.6442313 1.7027267 :EIG00071: 1.7306049 1.8856501 1.9289916 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083618 0.136300 2.00000000 :BAN00031: 31 0.107038 0.179165 2.00000000 :BAN00032: 32 0.125837 0.179165 2.00000000 :BAN00033: 33 0.158567 0.211583 2.00000000 :BAN00034: 34 0.182096 0.246665 2.00000000 :BAN00035: 35 0.187862 0.283744 2.00000000 :BAN00036: 36 0.188955 0.286206 2.00000000 :BAN00037: 37 0.237978 0.314938 1.92251880 :BAN00038: 38 0.237978 0.315375 1.89240637 :BAN00039: 39 0.267733 0.406010 0.10455378 :BAN00040: 40 0.267837 0.429724 0.08052105 :BAN00041: 41 0.351106 0.512746 0.00000000 :BAN00042: 42 0.351106 0.516170 0.00000000 :BAN00043: 43 0.515088 0.681222 0.00000000 :BAN00044: 44 0.538911 0.751347 0.00000000 :BAN00045: 45 0.615157 0.783946 0.00000000 Energy to separate low and high energystates: -0.07280 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79217 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4071 6.4508 6.2161 0.0277 2.1324 4.3184 0.0000 1.3380 1.2605 1.2023 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5538 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0989 6.1468 0.2251 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.303702 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5475 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1185 -0.4470 0.0097 -0.5972 9.9617 -2.2198 0.0002 -2.3336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0891 1.6120 0.1001 0.0545 0.2115 0.0094 0.2259 :VZZ002: EFG INSIDE SPHERE 2 = -1.722111 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254739 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0940 0.1145 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.489992 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.998851213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492941287 Ry :2S 001: 2S -59.416751626 Ry :2PP001: 2P* -51.118999338 Ry :2P 001: 2P -50.201573576 Ry :3S 001: 3S -6.086161831 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.440 0.000 0.000 427.440 :1S 002: 1S -860.325388604 Ry :2S 002: 2S -108.457517016 Ry :2PP002: 2P* -96.814106782 Ry :2P 002: 2P -94.126817389 Ry :3S 002: 3S -13.214117374 Ry :3PP002: 3P* -9.303058215 Ry :3P 002: 3P -8.933997633 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.656 0.000 0.000 58.656 :1S 003: 1S -75.265872308 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842326 0.000000 14883.120859 14888.963185 :RTO002: 2 39.077876 0.000000 34991.584687 35030.662563 :RTO003: 3 50.242116 0.000000 823.004836 873.246952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5764658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1080007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5816062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001685 :DIS : CHARGE DISTANCE ( 0.0014664 for atom 1 spin 1) 0.0007117 :BIG check (qbig,qrms,qtot) 0.489D-03 0.636D-03 0.712D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000938 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0003284 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9715 Expected 0.0362 Next 0.0226 All 0.9717 :INFO : Bounds 0.802D-01 0.200D+00 0.443D+01 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 5.536 RED 0.971 PRED 0.036 NEXT 0.023 :INFO : DMIXM and Projections 0.802D-01 0.226D-01 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.188D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.131D-02 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5814962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.466 0.000 0.000 -118.466 partial forces :FOR003: 3.ATOM 97.746 0.000 0.000 -97.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.466 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.746000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30659E+00 :EFG001: EFG = 0.18975 *10**21 V / m**2 V20 TOT/SRF= 0.16433 -0.01913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09487 0.00000 0.00000 -0.09487 0.00000 0.00000 0.00000 -0.09487 0.00000 0.00000 -0.09487 0.00000 0.00000 0.00000 0.18975 0.00000 0.00000 0.18975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.73078 *10**21 V / m**2 V20 TOT/SRF= -1.49890 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86539 0.00000 0.00000 0.86539 0.00000 0.00000 0.00000 0.86539 0.00000 0.00000 0.86539 0.00000 0.00000 0.00000 -1.73078 0.00000 0.00000 -1.73078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40424E+00 :EFG003: EFG = -0.51166 *10**21 V / m**2 V20 TOT/SRF= -0.44311 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51166 0.00000 0.00000 -0.51166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.783 0.000 0.000 -545.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.398 0.000 0.000 -156.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902112E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274664E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274664E-01 :DEN : DENSITY INTEGRALS = -6269.117415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41213 -0.56233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01861 0.41213 -0.39352 v5,v5c,v5x -1.31653 -0.56233 -0.75421 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63658 -0.60173 v5,v5c,v5x 0.03485 0.63658 -0.60173 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5977773 -3.5977773 -3.5925769 -3.5925769 -3.5875430 :EIG00006: -3.5864092 -3.4737134 -3.4734322 -2.2206227 -2.2205077 :EIG00011: -2.2199126 -2.2198912 -2.2198734 -2.2198734 -2.2197831 :EIG00016: -2.2197831 -2.2188886 -2.2188505 -1.4115149 -1.4115149 :EIG00021: -1.4102875 -1.4099275 -1.4099275 -1.4086444 -0.5270779 :EIG00026: -0.4353761 -0.0144150 0.0528988 0.0974678 0.0974678 :EIG00031: 0.1381938 0.1763468 0.1763468 0.2454557 0.2475046 :EIG00036: 0.2862805 0.3131695 0.3131695 0.3293437 0.4280406 :EIG00041: 0.4752949 0.5161867 0.5161867 0.6298887 0.6610083 :EIG00046: 0.7265385 0.7983201 0.7983201 0.8242720 0.9734494 :EIG00051: 1.0542239 1.1097664 1.1258749 1.1258749 1.1567249 :EIG00056: 1.1567249 1.2009925 1.2391590 1.2899291 1.4046407 :EIG00061: 1.4046407 1.4630293 1.4630293 1.4714074 1.5006646 :EIG00066: 1.5786793 1.5993657 1.6442284 1.6442284 1.7027288 :EIG00071: 1.7306046 1.8856527 1.9289907 1.9375129 1.9375129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083644 0.136318 2.00000000 :BAN00031: 31 0.107070 0.179174 2.00000000 :BAN00032: 32 0.125875 0.179174 2.00000000 :BAN00033: 33 0.158595 0.211645 2.00000000 :BAN00034: 34 0.182143 0.246703 2.00000000 :BAN00035: 35 0.187897 0.283769 2.00000000 :BAN00036: 36 0.188999 0.286287 2.00000000 :BAN00037: 37 0.238021 0.314974 1.92251881 :BAN00038: 38 0.238021 0.315411 1.89238340 :BAN00039: 39 0.267785 0.406037 0.10456843 :BAN00040: 40 0.267889 0.429741 0.08052936 :BAN00041: 41 0.351160 0.512762 0.00000000 :BAN00042: 42 0.351160 0.516187 0.00000000 :BAN00043: 43 0.515088 0.681215 0.00000000 :BAN00044: 44 0.538909 0.751350 0.00000000 :BAN00045: 45 0.615164 0.783958 0.00000000 Energy to separate low and high energystates: -0.07278 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79221 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4508 6.2157 0.0277 2.1324 4.3184 0.0000 1.3381 1.2603 1.2022 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0887 -0.4883 6.0639 -3.5537 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0617 0.3869 0.0989 6.1464 0.2252 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.291512 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5972 9.9617 -2.2198 0.0002 -2.3337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0892 1.6121 0.1002 0.0545 0.2116 0.0094 0.2259 :VZZ002: EFG INSIDE SPHERE 2 = -1.721668 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254778 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0940 0.1145 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.490156 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.997411909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492902800 Ry :2S 001: 2S -59.416695052 Ry :2PP001: 2P* -51.118945075 Ry :2P 001: 2P -50.201519107 Ry :3S 001: 3S -6.086093285 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.328 0.000 0.000 427.328 :1S 002: 1S -860.325386084 Ry :2S 002: 2S -108.457515456 Ry :2PP002: 2P* -96.814104977 Ry :2P 002: 2P -94.126815617 Ry :3S 002: 3S -13.214120855 Ry :3PP002: 3P* -9.303061739 Ry :3P 002: 3P -8.934001254 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.662 0.000 0.000 58.662 :1S 003: 1S -75.265873307 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842131 0.000000 14883.121086 14888.963216 :RTO002: 2 39.078138 0.000000 34991.584513 35030.662651 :RTO003: 3 50.242272 0.000000 823.004810 873.247082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075961 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5814962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001226 :DIS : CHARGE DISTANCE ( 0.0010677 for atom 1 spin 1) 0.0005155 :BIG check (qbig,qrms,qtot) 0.356D-03 0.462D-03 0.516D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000686 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002397 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.7306 Expected 0.0226 Next 0.0756 All 0.7298 :INFO : Bounds 0.110D+00 0.200D+00 0.132D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 6.193 RED 0.731 PRED 0.023 NEXT 0.076 :INFO : DMIXM and Projections 0.110D+00 0.756D-01 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.211D-03 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.402D-02 |PRATT|= 0.132D-02 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.455 0.000 0.000 -118.455 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.455 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21534 *10**21 V / m**2 V20 TOT/SRF= 0.18649 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 0.00000 0.00000 0.00000 0.21534 0.00000 0.00000 0.21534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72732 *10**21 V / m**2 V20 TOT/SRF= -1.49590 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86366 0.00000 0.00000 0.86366 0.00000 0.00000 0.00000 0.86366 0.00000 0.00000 0.86366 0.00000 0.00000 0.00000 -1.72732 0.00000 0.00000 -1.72732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.985 0.000 0.000 -544.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.460 0.000 0.000 -156.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274598E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274598E-01 :DEN : DENSITY INTEGRALS = -6269.124162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01856 0.41208 -0.39352 v5,v5c,v5x -1.31635 -0.56215 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975512 -3.5975512 -3.5923501 -3.5923501 -3.5874358 :EIG00006: -3.5863018 -3.4737505 -3.4734694 -2.2206364 -2.2205215 :EIG00011: -2.2199265 -2.2199051 -2.2198865 -2.2198865 -2.2197962 :EIG00016: -2.2197962 -2.2189019 -2.2188637 -1.4115517 -1.4115517 :EIG00021: -1.4103237 -1.4099642 -1.4099642 -1.4086806 -0.5270582 :EIG00026: -0.4353716 -0.0143886 0.0530134 0.0975561 0.0975561 :EIG00031: 0.1383915 0.1764132 0.1764132 0.2455531 0.2475760 :EIG00036: 0.2865042 0.3132710 0.3132710 0.3295702 0.4280717 :EIG00041: 0.4752887 0.5162335 0.5162335 0.6299625 0.6610296 :EIG00046: 0.7265285 0.7983256 0.7983256 0.8242766 0.9734461 :EIG00051: 1.0542303 1.1097665 1.1259089 1.1259089 1.1567259 :EIG00056: 1.1567259 1.2009956 1.2391537 1.2899044 1.4046411 :EIG00061: 1.4046411 1.4630293 1.4630293 1.4713963 1.5007067 :EIG00066: 1.5787130 1.5993694 1.6442178 1.6442178 1.7027343 :EIG00071: 1.7306033 1.8856616 1.9289883 1.9375171 1.9375171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083719 0.136371 2.00000000 :BAN00031: 31 0.107158 0.179199 2.00000000 :BAN00032: 32 0.125983 0.179199 2.00000000 :BAN00033: 33 0.158676 0.211820 2.00000000 :BAN00034: 34 0.182276 0.246808 2.00000000 :BAN00035: 35 0.187998 0.283838 2.00000000 :BAN00036: 36 0.189123 0.286510 2.00000000 :BAN00037: 37 0.238141 0.315075 1.92251954 :BAN00038: 38 0.238141 0.315512 1.89231793 :BAN00039: 39 0.267928 0.406110 0.10461005 :BAN00040: 40 0.268033 0.429786 0.08055248 :BAN00041: 41 0.351312 0.512808 0.00000000 :BAN00042: 42 0.351312 0.516234 0.00000000 :BAN00043: 43 0.515086 0.681194 0.00000000 :BAN00044: 44 0.538901 0.751359 0.00000000 :BAN00045: 45 0.615185 0.783992 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4508 6.2145 0.0277 2.1324 4.3184 0.0000 1.3382 1.2597 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3869 0.0990 6.1453 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.257706 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6125 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.720766 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254889 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1280 0.0394 0.1523 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.993551779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8942179274 = 26.1312591063 sum_i Sigma_oo(i)*n(i)/2= 81.6517108062 *n/2= 81.6517160166 :EORB -0.699339381432 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492796813 Ry :2S 001: 2S -59.416535865 Ry :2PP001: 2P* -51.118792671 Ry :2P 001: 2P -50.201366098 Ry :3S 001: 3S -6.085902860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.781 0.000 0.000 426.781 :1S 002: 1S -860.325398172 Ry :2S 002: 2S -108.457526836 Ry :2PP002: 2P* -96.814116404 Ry :2P 002: 2P -94.126827039 Ry :3S 002: 3S -13.214134496 Ry :3PP002: 3P* -9.303075391 Ry :3P 002: 3P -8.934014955 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.688 0.000 0.000 58.688 :1S 003: 1S -75.265893076 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841593 0.000000 14883.122263 14888.963856 :RTO002: 2 39.078788 0.000000 34991.584397 35030.663185 :RTO003: 3 50.242824 0.000000 823.004668 873.247492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0000428 for atom 1 spin 1) 0.0000292 :BIG check (qbig,qrms,qtot) 0.143D-04 0.221D-04 0.292D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000140 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000149 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.553D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.1510 Expected 0.0756 Next 0.8953 All 0.0683 :INFO : Bounds 0.220D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 5.526 RED 0.151 PRED 0.076 NEXT 0.895 :INFO : DMIXM and Projections 0.112D+00 0.895D+00 :DIRP : |BROYD|= 0.750D-04 |PRATT|= 0.391D-04 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.910D-04 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.204 0.000 0.000 -118.204 partial forces :FOR003: 3.ATOM 97.772 0.000 0.000 -97.772 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.204 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.772 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.204000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.772000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21565 *10**21 V / m**2 V20 TOT/SRF= 0.18676 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10782 0.00000 0.00000 -0.10782 0.00000 0.00000 0.00000 -0.10782 0.00000 0.00000 -0.10782 0.00000 0.00000 0.00000 0.21565 0.00000 0.00000 0.21565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72750 *10**21 V / m**2 V20 TOT/SRF= -1.49606 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86375 0.00000 0.00000 0.86375 0.00000 0.00000 0.00000 0.86375 0.00000 0.00000 0.86375 0.00000 0.00000 0.00000 -1.72750 0.00000 0.00000 -1.72750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51132 *10**21 V / m**2 V20 TOT/SRF= -0.44281 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 -0.51132 0.00000 0.00000 -0.51132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.890 0.000 0.000 -544.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.475 0.000 0.000 -156.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905473E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :DEN : DENSITY INTEGRALS = -6269.124106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41208 -0.39352 v5,v5c,v5x -1.31635 -0.56215 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975514 -3.5975514 -3.5923503 -3.5923503 -3.5874369 :EIG00006: -3.5863030 -3.4737535 -3.4734724 -2.2206354 -2.2205205 :EIG00011: -2.2199255 -2.2199041 -2.2198854 -2.2198854 -2.2197951 :EIG00016: -2.2197951 -2.2189008 -2.2188626 -1.4115548 -1.4115548 :EIG00021: -1.4103265 -1.4099673 -1.4099673 -1.4086834 -0.5270566 :EIG00026: -0.4353704 -0.0143882 0.0530145 0.0975566 0.0975566 :EIG00031: 0.1383924 0.1764141 0.1764141 0.2455529 0.2475755 :EIG00036: 0.2865047 0.3132714 0.3132714 0.3295705 0.4280720 :EIG00041: 0.4752889 0.5162335 0.5162335 0.6299629 0.6610301 :EIG00046: 0.7265290 0.7983254 0.7983254 0.8242771 0.9734466 :EIG00051: 1.0542300 1.1097666 1.1259101 1.1259101 1.1567259 :EIG00056: 1.1567259 1.2009955 1.2391542 1.2899028 1.4046405 :EIG00061: 1.4046405 1.4630293 1.4630293 1.4713965 1.5007074 :EIG00066: 1.5787129 1.5993696 1.6442171 1.6442171 1.7027349 :EIG00071: 1.7306032 1.8856621 1.9289883 1.9375172 1.9375172 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083720 0.136372 2.00000000 :BAN00031: 31 0.107159 0.179200 2.00000000 :BAN00032: 32 0.125983 0.179200 2.00000000 :BAN00033: 33 0.158676 0.211820 2.00000000 :BAN00034: 34 0.182276 0.246808 2.00000000 :BAN00035: 35 0.187998 0.283838 2.00000000 :BAN00036: 36 0.189123 0.286511 2.00000000 :BAN00037: 37 0.238141 0.315076 1.92251969 :BAN00038: 38 0.238141 0.315513 1.89231745 :BAN00039: 39 0.267929 0.406110 0.10461103 :BAN00040: 40 0.268033 0.429786 0.08055183 :BAN00041: 41 0.351312 0.512808 0.00000000 :BAN00042: 42 0.351312 0.516234 0.00000000 :BAN00043: 43 0.515086 0.681194 0.00000000 :BAN00044: 44 0.538901 0.751360 0.00000000 :BAN00045: 45 0.615184 0.783993 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0989 6.1464 0.2253 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.177819 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722561 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994609690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492798083 Ry :2S 001: 2S -59.416537468 Ry :2PP001: 2P* -51.118794226 Ry :2P 001: 2P -50.201367658 Ry :3S 001: 3S -6.085903510 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.716 0.000 0.000 426.716 :1S 002: 1S -860.325398573 Ry :2S 002: 2S -108.457526925 Ry :2PP002: 2P* -96.814116561 Ry :2P 002: 2P -94.126827187 Ry :3S 002: 3S -13.214133469 Ry :3PP002: 3P* -9.303074360 Ry :3P 002: 3P -8.934013904 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.692 0.000 0.000 58.692 :1S 003: 1S -75.265898579 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841432 0.000000 14883.122071 14888.963503 :RTO002: 2 39.076480 0.000000 34991.584439 35030.660919 :RTO003: 3 50.242699 0.000000 823.004709 873.247409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476089 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000787 :DIS : CHARGE DISTANCE ( 0.0006870 for atom 1 spin 1) 0.0003747 :BIG check (qbig,qrms,qtot) 0.229D-03 0.318D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000972 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001886 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.533D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 10.1924 Expected 0.8953 Next 0.0756 All 11.8432 :INFO : Bounds 0.558D-01 0.200D+00 0.132D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 5.330 RED 10.192 PRED 0.895 NEXT 0.076 :INFO : DMIXM and Projections 0.558D-01 0.756D-01 :DIRP : |BROYD|= 0.245D-04 |PRATT|= 0.131D-03 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.540D-04 |PRATT|= 0.536D-03 ANGLE= 95.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.174 0.000 0.000 -118.174 partial forces :FOR003: 3.ATOM 97.783 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.174 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.783000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21518 *10**21 V / m**2 V20 TOT/SRF= 0.18635 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 0.00000 0.00000 0.00000 0.21518 0.00000 0.00000 0.21518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72766 *10**21 V / m**2 V20 TOT/SRF= -1.49620 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86383 0.00000 0.00000 0.86383 0.00000 0.00000 0.00000 0.86383 0.00000 0.00000 0.86383 0.00000 0.00000 0.00000 -1.72766 0.00000 0.00000 -1.72766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51128 *10**21 V / m**2 V20 TOT/SRF= -0.44278 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.958 0.000 0.000 -544.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.465 0.000 0.000 -156.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274615E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274615E-01 :DEN : DENSITY INTEGRALS = -6269.124103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56215 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41208 -0.39352 v5,v5c,v5x -1.31635 -0.56215 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975527 -3.5975527 -3.5923516 -3.5923516 -3.5874368 :EIG00006: -3.5863028 -3.4737516 -3.4734705 -2.2206362 -2.2205212 :EIG00011: -2.2199262 -2.2199048 -2.2198861 -2.2198861 -2.2197958 :EIG00016: -2.2197958 -2.2189014 -2.2188633 -1.4115529 -1.4115529 :EIG00021: -1.4103246 -1.4099654 -1.4099654 -1.4086815 -0.5270576 :EIG00026: -0.4353712 -0.0143885 0.0530133 0.0975559 0.0975559 :EIG00031: 0.1383908 0.1764132 0.1764132 0.2455526 0.2475755 :EIG00036: 0.2865031 0.3132707 0.3132707 0.3295690 0.4280717 :EIG00041: 0.4752888 0.5162331 0.5162331 0.6299621 0.6610298 :EIG00046: 0.7265288 0.7983254 0.7983254 0.8242767 0.9734465 :EIG00051: 1.0542301 1.1097666 1.1259093 1.1259093 1.1567258 :EIG00056: 1.1567258 1.2009954 1.2391538 1.2899037 1.4046408 :EIG00061: 1.4046408 1.4630292 1.4630292 1.4713966 1.5007066 :EIG00066: 1.5787128 1.5993693 1.6442175 1.6442175 1.7027346 :EIG00071: 1.7306033 1.8856618 1.9289883 1.9375171 1.9375171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083719 0.136371 2.00000000 :BAN00031: 31 0.107158 0.179200 2.00000000 :BAN00032: 32 0.125982 0.179200 2.00000000 :BAN00033: 33 0.158676 0.211819 2.00000000 :BAN00034: 34 0.182275 0.246807 2.00000000 :BAN00035: 35 0.187998 0.283838 2.00000000 :BAN00036: 36 0.189122 0.286509 2.00000000 :BAN00037: 37 0.238140 0.315075 1.92251940 :BAN00038: 38 0.238140 0.315512 1.89231797 :BAN00039: 39 0.267928 0.406110 0.10461043 :BAN00040: 40 0.268032 0.429785 0.08055221 :BAN00041: 41 0.351311 0.512807 0.00000000 :BAN00042: 42 0.351311 0.516233 0.00000000 :BAN00043: 43 0.515086 0.681195 0.00000000 :BAN00044: 44 0.538901 0.751360 0.00000000 :BAN00045: 45 0.615184 0.783992 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0989 6.1464 0.2253 0.0217 0.1440 :VZZ001: EFG INSIDE SPHERE 1 = 0.178219 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2116 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722549 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491102 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994626051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492797020 Ry :2S 001: 2S -59.416537357 Ry :2PP001: 2P* -51.118793993 Ry :2P 001: 2P -50.201367436 Ry :3S 001: 3S -6.085904292 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.758 0.000 0.000 426.758 :1S 002: 1S -860.325398182 Ry :2S 002: 2S -108.457526740 Ry :2PP002: 2P* -96.814116327 Ry :2P 002: 2P -94.126826959 Ry :3S 002: 3S -13.214134141 Ry :3PP002: 3P* -9.303075036 Ry :3P 002: 3P -8.934014595 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265894955 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841438 0.000000 14883.122081 14888.963519 :RTO002: 2 39.076500 0.000000 34991.584410 35030.660910 :RTO003: 3 50.242669 0.000000 823.004700 873.247369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003565 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0006893 for atom 1 spin 1) 0.0003752 :BIG check (qbig,qrms,qtot) 0.230D-03 0.318D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0000971 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001890 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0002 Expected 0.0756 Next 0.0228 All 1.0015 :INFO : Bounds 0.558D-01 0.200D+00 0.438D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 5.163 RED 1.000 PRED 0.076 NEXT 0.023 :INFO : DMIXM and Projections 0.558D-01 0.228D-01 :DIRP : |BROYD|= 0.203D-03 |PRATT|= 0.126D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.535D-03 ANGLE= 80.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812056 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.200 0.000 0.000 -118.200 partial forces :FOR003: 3.ATOM 97.775 0.000 0.000 -97.775 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.200 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.775 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.200000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.775000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21870 *10**21 V / m**2 V20 TOT/SRF= 0.18940 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10935 0.00000 0.00000 -0.10935 0.00000 0.00000 0.00000 -0.10935 0.00000 0.00000 -0.10935 0.00000 0.00000 0.00000 0.21870 0.00000 0.00000 0.21870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72669 *10**21 V / m**2 V20 TOT/SRF= -1.49536 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86335 0.00000 0.00000 0.86335 0.00000 0.00000 0.00000 0.86335 0.00000 0.00000 0.86335 0.00000 0.00000 0.00000 -1.72669 0.00000 0.00000 -1.72669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51168 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51168 0.00000 0.00000 -0.51168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.504 0.000 0.000 -544.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.526 0.000 0.000 -156.526 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905262E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274707E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274707E-01 :DEN : DENSITY INTEGRALS = -6269.123871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975469 -3.5975469 -3.5923459 -3.5923459 -3.5874415 :EIG00006: -3.5863076 -3.4737627 -3.4734816 -2.2206326 -2.2205177 :EIG00011: -2.2199226 -2.2199012 -2.2198831 -2.2198831 -2.2197928 :EIG00016: -2.2197928 -2.2188986 -2.2188605 -1.4115644 -1.4115644 :EIG00021: -1.4103355 -1.4099770 -1.4099770 -1.4086924 -0.5270515 :EIG00026: -0.4353663 -0.0143869 0.0530201 0.0975590 0.0975590 :EIG00031: 0.1383990 0.1764173 0.1764173 0.2455519 0.2475735 :EIG00036: 0.2865112 0.3132732 0.3132732 0.3295765 0.4280731 :EIG00041: 0.4752896 0.5162343 0.5162343 0.6299660 0.6610312 :EIG00046: 0.7265300 0.7983250 0.7983250 0.8242787 0.9734481 :EIG00051: 1.0542298 1.1097666 1.1259138 1.1259138 1.1567263 :EIG00056: 1.1567263 1.2009956 1.2391558 1.2898980 1.4046389 :EIG00061: 1.4046389 1.4630297 1.4630297 1.4713964 1.5007105 :EIG00066: 1.5787135 1.5993703 1.6442151 1.6442151 1.7027371 :EIG00071: 1.7306031 1.8856640 1.9289882 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083725 0.136376 2.00000000 :BAN00031: 31 0.107162 0.179203 2.00000000 :BAN00032: 32 0.125987 0.179203 2.00000000 :BAN00033: 33 0.158680 0.211825 2.00000000 :BAN00034: 34 0.182279 0.246807 2.00000000 :BAN00035: 35 0.188001 0.283836 2.00000000 :BAN00036: 36 0.189124 0.286517 2.00000000 :BAN00037: 37 0.238141 0.315078 1.92252276 :BAN00038: 38 0.238141 0.315515 1.89231559 :BAN00039: 39 0.267933 0.406111 0.10461393 :BAN00040: 40 0.268033 0.429787 0.08054772 :BAN00041: 41 0.351314 0.512808 0.00000000 :BAN00042: 42 0.351314 0.516234 0.00000000 :BAN00043: 43 0.515087 0.681194 0.00000000 :BAN00044: 44 0.538900 0.751362 0.00000000 :BAN00045: 45 0.615183 0.783995 0.00000000 Energy to separate low and high energystates: -0.07271 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0990 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.175106 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722570 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491150 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994607667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492807717 Ry :2S 001: 2S -59.416541728 Ry :2PP001: 2P* -51.118799151 Ry :2P 001: 2P -50.201372525 Ry :3S 001: 3S -6.085902304 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.460 0.000 0.000 426.460 :1S 002: 1S -860.325404042 Ry :2S 002: 2S -108.457530858 Ry :2PP002: 2P* -96.814120854 Ry :2P 002: 2P -94.126831433 Ry :3S 002: 3S -13.214131179 Ry :3PP002: 3P* -9.303072033 Ry :3P 002: 3P -8.934011462 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.704 0.000 0.000 58.704 :1S 003: 1S -75.265917635 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841401 0.000000 14883.121876 14888.963277 :RTO002: 2 39.076368 0.000000 34991.584653 35030.661022 :RTO003: 3 50.242852 0.000000 823.004785 873.247637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812056 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DIS : CHARGE DISTANCE ( 0.0006892 for atom 1 spin 1) 0.0003807 :BIG check (qbig,qrms,qtot) 0.230D-03 0.322D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000983 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001888 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0056 Expected 0.0228 Next 0.0205 All 0.9998 :INFO : Bounds 0.558D-01 0.200D+00 0.489D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 5.006 RED 1.006 PRED 0.023 NEXT 0.020 :INFO : DMIXM and Projections 0.558D-01 0.205D-01 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.124D-03 ANGLE= 120.6 DEGREES :DIRB : |BROYD|= 0.475D-04 |PRATT|= 0.534D-03 ANGLE= 100.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.044 0.000 0.000 -118.044 partial forces :FOR003: 3.ATOM 97.822 0.000 0.000 -97.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.044 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.822000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21895 *10**21 V / m**2 V20 TOT/SRF= 0.18961 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10947 0.00000 0.00000 -0.10947 0.00000 0.00000 0.00000 -0.10947 0.00000 0.00000 -0.10947 0.00000 0.00000 0.00000 0.21895 0.00000 0.00000 0.21895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72652 *10**21 V / m**2 V20 TOT/SRF= -1.49521 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86326 0.00000 0.00000 0.86326 0.00000 0.00000 0.00000 0.86326 0.00000 0.00000 0.86326 0.00000 0.00000 0.00000 -1.72652 0.00000 0.00000 -1.72652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51169 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.533 0.000 0.000 -544.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.518 0.000 0.000 -156.518 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :DEN : DENSITY INTEGRALS = -6269.123773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975478 -3.5975478 -3.5923467 -3.5923467 -3.5874431 :EIG00006: -3.5863092 -3.4737607 -3.4734796 -2.2206337 -2.2205187 :EIG00011: -2.2199236 -2.2199023 -2.2198842 -2.2198842 -2.2197939 :EIG00016: -2.2197939 -2.2188998 -2.2188616 -1.4115624 -1.4115624 :EIG00021: -1.4103335 -1.4099750 -1.4099750 -1.4086904 -0.5270525 :EIG00026: -0.4353670 -0.0143873 0.0530192 0.0975578 0.0975578 :EIG00031: 0.1383980 0.1764162 0.1764162 0.2455506 0.2475727 :EIG00036: 0.2865103 0.3132721 0.3132721 0.3295756 0.4280729 :EIG00041: 0.4752897 0.5162337 0.5162337 0.6299654 0.6610308 :EIG00046: 0.7265296 0.7983252 0.7983252 0.8242784 0.9734485 :EIG00051: 1.0542301 1.1097666 1.1259130 1.1259130 1.1567265 :EIG00056: 1.1567265 1.2009956 1.2391554 1.2898987 1.4046390 :EIG00061: 1.4046390 1.4630295 1.4630295 1.4713965 1.5007096 :EIG00066: 1.5787136 1.5993698 1.6442158 1.6442158 1.7027372 :EIG00071: 1.7306031 1.8856638 1.9289882 1.9375180 1.9375180 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083724 0.136375 2.00000000 :BAN00031: 31 0.107161 0.179203 2.00000000 :BAN00032: 32 0.125986 0.179203 2.00000000 :BAN00033: 33 0.158680 0.211823 2.00000000 :BAN00034: 34 0.182278 0.246805 2.00000000 :BAN00035: 35 0.188000 0.283835 2.00000000 :BAN00036: 36 0.189123 0.286516 2.00000000 :BAN00037: 37 0.238140 0.315076 1.92252367 :BAN00038: 38 0.238140 0.315514 1.89231632 :BAN00039: 39 0.267933 0.406110 0.10461323 :BAN00040: 40 0.268032 0.429787 0.08054678 :BAN00041: 41 0.351313 0.512808 0.00000000 :BAN00042: 42 0.351313 0.516234 0.00000000 :BAN00043: 43 0.515087 0.681195 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615183 0.783994 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0990 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.174858 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722613 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491143 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994636414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492810026 Ry :2S 001: 2S -59.416543121 Ry :2PP001: 2P* -51.118800655 Ry :2P 001: 2P -50.201374019 Ry :3S 001: 3S -6.085903341 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.472 0.000 0.000 426.472 :1S 002: 1S -860.325405518 Ry :2S 002: 2S -108.457532277 Ry :2PP002: 2P* -96.814122287 Ry :2P 002: 2P -94.126832864 Ry :3S 002: 3S -13.214132291 Ry :3PP002: 3P* -9.303073140 Ry :3P 002: 3P -8.934012562 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.703 0.000 0.000 58.703 :1S 003: 1S -75.265914374 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841409 0.000000 14883.121898 14888.963307 :RTO002: 2 39.076381 0.000000 34991.584666 35030.661046 :RTO003: 3 50.242822 0.000000 823.004779 873.247601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0006929 for atom 1 spin 1) 0.0003828 :BIG check (qbig,qrms,qtot) 0.231D-03 0.323D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001896 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0047 Expected 0.0205 Next 0.0204 All 1.0043 :INFO : Bounds 0.555D-01 0.200D+00 0.490D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 4.863 RED 1.005 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.555D-01 0.204D-01 :DIRP : |BROYD|= 0.754D-05 |PRATT|= 0.121D-03 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.199D-04 |PRATT|= 0.533D-03 ANGLE= 105.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.061 0.000 0.000 -118.061 partial forces :FOR003: 3.ATOM 97.815 0.000 0.000 -97.815 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.815 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.815000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21902 *10**21 V / m**2 V20 TOT/SRF= 0.18968 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10951 0.00000 0.00000 -0.10951 0.00000 0.00000 0.00000 -0.10951 0.00000 0.00000 -0.10951 0.00000 0.00000 0.00000 0.21902 0.00000 0.00000 0.21902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72643 *10**21 V / m**2 V20 TOT/SRF= -1.49513 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86321 0.00000 0.00000 0.86321 0.00000 0.00000 0.00000 0.86321 0.00000 0.00000 0.86321 0.00000 0.00000 0.00000 -1.72643 0.00000 0.00000 -1.72643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51168 *10**21 V / m**2 V20 TOT/SRF= -0.44312 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51168 0.00000 0.00000 -0.51168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.539 0.000 0.000 -544.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.516 0.000 0.000 -156.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :DEN : DENSITY INTEGRALS = -6269.123749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975480 -3.5975480 -3.5923469 -3.5923469 -3.5874435 :EIG00006: -3.5863096 -3.4737601 -3.4734790 -2.2206339 -2.2205190 :EIG00011: -2.2199239 -2.2199025 -2.2198845 -2.2198845 -2.2197942 :EIG00016: -2.2197942 -2.2189001 -2.2188619 -1.4115618 -1.4115618 :EIG00021: -1.4103330 -1.4099744 -1.4099744 -1.4086899 -0.5270527 :EIG00026: -0.4353672 -0.0143874 0.0530189 0.0975575 0.0975575 :EIG00031: 0.1383976 0.1764159 0.1764159 0.2455502 0.2475725 :EIG00036: 0.2865101 0.3132717 0.3132717 0.3295753 0.4280728 :EIG00041: 0.4752897 0.5162336 0.5162336 0.6299653 0.6610307 :EIG00046: 0.7265295 0.7983253 0.7983253 0.8242783 0.9734486 :EIG00051: 1.0542301 1.1097665 1.1259128 1.1259128 1.1567265 :EIG00056: 1.1567265 1.2009956 1.2391553 1.2898989 1.4046390 :EIG00061: 1.4046390 1.4630294 1.4630294 1.4713965 1.5007093 :EIG00066: 1.5787136 1.5993697 1.6442160 1.6442160 1.7027372 :EIG00071: 1.7306031 1.8856637 1.9289882 1.9375180 1.9375180 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083724 0.136375 2.00000000 :BAN00031: 31 0.107160 0.179203 2.00000000 :BAN00032: 32 0.125986 0.179203 2.00000000 :BAN00033: 33 0.158679 0.211823 2.00000000 :BAN00034: 34 0.182278 0.246805 2.00000000 :BAN00035: 35 0.187999 0.283835 2.00000000 :BAN00036: 36 0.189123 0.286516 2.00000000 :BAN00037: 37 0.238139 0.315076 1.92252393 :BAN00038: 38 0.238139 0.315513 1.89231654 :BAN00039: 39 0.267933 0.406110 0.10461300 :BAN00040: 40 0.268032 0.429787 0.08054653 :BAN00041: 41 0.351313 0.512808 0.00000000 :BAN00042: 42 0.351313 0.516234 0.00000000 :BAN00043: 43 0.515087 0.681195 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615183 0.783994 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2157 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0990 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.174803 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722621 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491142 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994642984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492810760 Ry :2S 001: 2S -59.416543484 Ry :2PP001: 2P* -51.118801064 Ry :2P 001: 2P -50.201374425 Ry :3S 001: 3S -6.085903614 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.475 0.000 0.000 426.475 :1S 002: 1S -860.325405887 Ry :2S 002: 2S -108.457532635 Ry :2PP002: 2P* -96.814122648 Ry :2P 002: 2P -94.126833225 Ry :3S 002: 3S -13.214132553 Ry :3PP002: 3P* -9.303073400 Ry :3P 002: 3P -8.934012819 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.702 0.000 0.000 58.702 :1S 003: 1S -75.265913452 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841412 0.000000 14883.121919 14888.963331 :RTO002: 2 39.076382 0.000000 34991.584669 35030.661052 :RTO003: 3 50.242813 0.000000 823.004775 873.247588 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003749 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000816 :DIS : CHARGE DISTANCE ( 0.0006941 for atom 1 spin 1) 0.0003835 :BIG check (qbig,qrms,qtot) 0.231D-03 0.324D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001898 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.0020 Expected 0.0204 Next 0.0173 All 1.0015 :INFO : Bounds 0.555D-01 0.200D+00 0.576D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 4.730 RED 1.002 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.555D-01 0.173D-01 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.117D-03 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.820D-04 |PRATT|= 0.532D-03 ANGLE= 76.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.064 0.000 0.000 -118.064 partial forces :FOR003: 3.ATOM 97.814 0.000 0.000 -97.814 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.814 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.814000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21891 *10**21 V / m**2 V20 TOT/SRF= 0.18958 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10946 0.00000 0.00000 -0.10946 0.00000 0.00000 0.00000 -0.10946 0.00000 0.00000 -0.10946 0.00000 0.00000 0.00000 0.21891 0.00000 0.00000 0.21891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72688 *10**21 V / m**2 V20 TOT/SRF= -1.49552 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86344 0.00000 0.00000 0.86344 0.00000 0.00000 0.00000 0.86344 0.00000 0.00000 0.86344 0.00000 0.00000 0.00000 -1.72688 0.00000 0.00000 -1.72688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44320 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.590 0.000 0.000 -544.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.507 0.000 0.000 -156.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905274E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905274E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :DEN : DENSITY INTEGRALS = -6269.123708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975477 -3.5975477 -3.5923467 -3.5923467 -3.5874437 :EIG00006: -3.5863098 -3.4737594 -3.4734782 -2.2206353 -2.2205204 :EIG00011: -2.2199253 -2.2199039 -2.2198856 -2.2198856 -2.2197953 :EIG00016: -2.2197953 -2.2189011 -2.2188630 -1.4115611 -1.4115611 :EIG00021: -1.4103320 -1.4099736 -1.4099736 -1.4086890 -0.5270534 :EIG00026: -0.4353679 -0.0143873 0.0530190 0.0975572 0.0975572 :EIG00031: 0.1383979 0.1764155 0.1764155 0.2455502 0.2475726 :EIG00036: 0.2865104 0.3132716 0.3132716 0.3295757 0.4280728 :EIG00041: 0.4752896 0.5162331 0.5162331 0.6299649 0.6610306 :EIG00046: 0.7265292 0.7983254 0.7983254 0.8242779 0.9734490 :EIG00051: 1.0542302 1.1097667 1.1259126 1.1259126 1.1567264 :EIG00056: 1.1567264 1.2009953 1.2391547 1.2898991 1.4046389 :EIG00061: 1.4046389 1.4630291 1.4630291 1.4713967 1.5007086 :EIG00066: 1.5787137 1.5993690 1.6442162 1.6442162 1.7027373 :EIG00071: 1.7306032 1.8856636 1.9289881 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083724 0.136375 2.00000000 :BAN00031: 31 0.107160 0.179202 2.00000000 :BAN00032: 32 0.125986 0.179202 2.00000000 :BAN00033: 33 0.158679 0.211823 2.00000000 :BAN00034: 34 0.182278 0.246805 2.00000000 :BAN00035: 35 0.187999 0.283835 2.00000000 :BAN00036: 36 0.189123 0.286516 2.00000000 :BAN00037: 37 0.238139 0.315076 1.92252397 :BAN00038: 38 0.238139 0.315513 1.89231641 :BAN00039: 39 0.267933 0.406110 0.10461316 :BAN00040: 40 0.268032 0.429787 0.08054646 :BAN00041: 41 0.351313 0.512807 0.00000000 :BAN00042: 42 0.351313 0.516233 0.00000000 :BAN00043: 43 0.515087 0.681195 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615182 0.783994 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0989 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.174669 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722541 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000003 :SUM : SUM OF EIGENVALUES = -115.994656963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492809789 Ry :2S 001: 2S -59.416543503 Ry :2PP001: 2P* -51.118800955 Ry :2P 001: 2P -50.201374327 Ry :3S 001: 3S -6.085903532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.500 0.000 0.000 426.500 :1S 002: 1S -860.325406826 Ry :2S 002: 2S -108.457533562 Ry :2PP002: 2P* -96.814123565 Ry :2P 002: 2P -94.126834143 Ry :3S 002: 3S -13.214133821 Ry :3PP002: 3P* -9.303074669 Ry :3P 002: 3P -8.934014094 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.702 0.000 0.000 58.702 :1S 003: 1S -75.265911338 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841406 0.000000 14883.121784 14888.963191 :RTO002: 2 39.076410 0.000000 34991.584659 35030.661069 :RTO003: 3 50.242799 0.000000 823.004793 873.247592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000818 :DIS : CHARGE DISTANCE ( 0.0006916 for atom 1 spin 1) 0.0003810 :BIG check (qbig,qrms,qtot) 0.231D-03 0.322D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000979 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001894 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9927 Expected 0.0173 Next 0.0170 All 0.9970 :INFO : Bounds 0.556D-01 0.200D+00 0.588D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 0.993 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.556D-01 0.170D-01 :DIRP : |BROYD|= 0.484D-05 |PRATT|= 0.113D-03 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.937D-05 |PRATT|= 0.531D-03 ANGLE= 88.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.090 0.000 0.000 -118.090 partial forces :FOR003: 3.ATOM 97.805 0.000 0.000 -97.805 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.805 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.805000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21887 *10**21 V / m**2 V20 TOT/SRF= 0.18955 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10944 0.00000 0.00000 -0.10944 0.00000 0.00000 0.00000 -0.10944 0.00000 0.00000 -0.10944 0.00000 0.00000 0.00000 0.21887 0.00000 0.00000 0.21887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72690 *10**21 V / m**2 V20 TOT/SRF= -1.49554 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86345 0.00000 0.00000 0.86345 0.00000 0.00000 0.00000 0.86345 0.00000 0.00000 0.86345 0.00000 0.00000 0.00000 -1.72690 0.00000 0.00000 -1.72690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44320 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.585 0.000 0.000 -544.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.509 0.000 0.000 -156.509 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905286E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274702E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274702E-01 :DEN : DENSITY INTEGRALS = -6269.123720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975471 -3.5975471 -3.5923460 -3.5923460 -3.5874430 :EIG00006: -3.5863091 -3.4737599 -3.4734788 -2.2206354 -2.2205204 :EIG00011: -2.2199253 -2.2199040 -2.2198856 -2.2198856 -2.2197954 :EIG00016: -2.2197954 -2.2189011 -2.2188630 -1.4115616 -1.4115616 :EIG00021: -1.4103326 -1.4099742 -1.4099742 -1.4086895 -0.5270532 :EIG00026: -0.4353679 -0.0143872 0.0530194 0.0975577 0.0975577 :EIG00031: 0.1383985 0.1764159 0.1764159 0.2455507 0.2475730 :EIG00036: 0.2865110 0.3132721 0.3132721 0.3295763 0.4280729 :EIG00041: 0.4752895 0.5162333 0.5162333 0.6299652 0.6610307 :EIG00046: 0.7265292 0.7983254 0.7983254 0.8242780 0.9734488 :EIG00051: 1.0542301 1.1097666 1.1259128 1.1259128 1.1567264 :EIG00056: 1.1567264 1.2009952 1.2391548 1.2898989 1.4046389 :EIG00061: 1.4046389 1.4630291 1.4630291 1.4713966 1.5007089 :EIG00066: 1.5787137 1.5993691 1.6442160 1.6442160 1.7027372 :EIG00071: 1.7306031 1.8856636 1.9289881 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083724 0.136375 2.00000000 :BAN00031: 31 0.107161 0.179203 2.00000000 :BAN00032: 32 0.125986 0.179203 2.00000000 :BAN00033: 33 0.158679 0.211824 2.00000000 :BAN00034: 34 0.182278 0.246806 2.00000000 :BAN00035: 35 0.188000 0.283836 2.00000000 :BAN00036: 36 0.189123 0.286517 2.00000000 :BAN00037: 37 0.238140 0.315076 1.92252373 :BAN00038: 38 0.238140 0.315514 1.89231611 :BAN00039: 39 0.267933 0.406110 0.10461339 :BAN00040: 40 0.268032 0.429787 0.08054677 :BAN00041: 41 0.351314 0.512807 0.00000000 :BAN00042: 42 0.351314 0.516233 0.00000000 :BAN00043: 43 0.515087 0.681195 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615182 0.783994 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0990 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.174668 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722537 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491148 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994649307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492809443 Ry :2S 001: 2S -59.416543069 Ry :2PP001: 2P* -51.118800536 Ry :2P 001: 2P -50.201373906 Ry :3S 001: 3S -6.085902901 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.498 0.000 0.000 426.498 :1S 002: 1S -860.325407015 Ry :2S 002: 2S -108.457533690 Ry :2PP002: 2P* -96.814123703 Ry :2P 002: 2P -94.126834280 Ry :3S 002: 3S -13.214133849 Ry :3PP002: 3P* -9.303074697 Ry :3P 002: 3P -8.934014120 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.702 0.000 0.000 58.702 :1S 003: 1S -75.265912113 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841403 0.000000 14883.121787 14888.963190 :RTO002: 2 39.076412 0.000000 34991.584660 35030.661072 :RTO003: 3 50.242807 0.000000 823.004794 873.247601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0006867 for atom 1 spin 1) 0.0003787 :BIG check (qbig,qrms,qtot) 0.229D-03 0.320D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000975 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001887 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.9966 Expected 0.0170 Next 0.0162 All 0.9965 :INFO : Bounds 0.558D-01 0.200D+00 0.617D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 0.997 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.558D-01 0.162D-01 :DIRP : |BROYD|= 0.191D-04 |PRATT|= 0.111D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.439D-04 |PRATT|= 0.531D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.087 0.000 0.000 -118.087 partial forces :FOR003: 3.ATOM 97.807 0.000 0.000 -97.807 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.807 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.807000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21835 *10**21 V / m**2 V20 TOT/SRF= 0.18910 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10918 0.00000 0.00000 -0.10918 0.00000 0.00000 0.00000 -0.10918 0.00000 0.00000 -0.10918 0.00000 0.00000 0.00000 0.21835 0.00000 0.00000 0.21835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72697 *10**21 V / m**2 V20 TOT/SRF= -1.49560 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86349 0.00000 0.00000 0.86349 0.00000 0.00000 0.00000 0.86349 0.00000 0.00000 0.86349 0.00000 0.00000 0.00000 -1.72697 0.00000 0.00000 -1.72697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51174 *10**21 V / m**2 V20 TOT/SRF= -0.44318 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51174 0.00000 0.00000 -0.51174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.606 0.000 0.000 -544.606 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.509 0.000 0.000 -156.509 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905323E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274688E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274688E-01 :DEN : DENSITY INTEGRALS = -6269.123502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975488 -3.5975488 -3.5923477 -3.5923477 -3.5874431 :EIG00006: -3.5863092 -3.4737599 -3.4734788 -2.2206371 -2.2205221 :EIG00011: -2.2199271 -2.2199057 -2.2198874 -2.2198874 -2.2197971 :EIG00016: -2.2197971 -2.2189029 -2.2188647 -1.4115616 -1.4115616 :EIG00021: -1.4103326 -1.4099742 -1.4099742 -1.4086895 -0.5270537 :EIG00026: -0.4353684 -0.0143876 0.0530184 0.0975572 0.0975572 :EIG00031: 0.1383971 0.1764153 0.1764153 0.2455505 0.2475728 :EIG00036: 0.2865094 0.3132715 0.3132715 0.3295746 0.4280724 :EIG00041: 0.4752891 0.5162328 0.5162328 0.6299645 0.6610305 :EIG00046: 0.7265292 0.7983251 0.7983251 0.8242776 0.9734483 :EIG00051: 1.0542298 1.1097663 1.1259125 1.1259125 1.1567260 :EIG00056: 1.1567260 1.2009950 1.2391546 1.2898989 1.4046387 :EIG00061: 1.4046387 1.4630290 1.4630290 1.4713965 1.5007086 :EIG00066: 1.5787132 1.5993691 1.6442159 1.6442159 1.7027367 :EIG00071: 1.7306030 1.8856633 1.9289880 1.9375175 1.9375175 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083723 0.136374 2.00000000 :BAN00031: 31 0.107160 0.179202 2.00000000 :BAN00032: 32 0.125986 0.179202 2.00000000 :BAN00033: 33 0.158679 0.211823 2.00000000 :BAN00034: 34 0.182277 0.246805 2.00000000 :BAN00035: 35 0.187999 0.283835 2.00000000 :BAN00036: 36 0.189123 0.286515 2.00000000 :BAN00037: 37 0.238140 0.315076 1.92252318 :BAN00038: 38 0.238140 0.315513 1.89231640 :BAN00039: 39 0.267932 0.406110 0.10461319 :BAN00040: 40 0.268032 0.429786 0.08054724 :BAN00041: 41 0.351313 0.512807 0.00000000 :BAN00042: 42 0.351313 0.516233 0.00000000 :BAN00043: 43 0.515086 0.681194 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615182 0.783993 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0989 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.175126 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722551 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491142 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994716497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492812322 Ry :2S 001: 2S -59.416545457 Ry :2PP001: 2P* -51.118803004 Ry :2P 001: 2P -50.201376366 Ry :3S 001: 3S -6.085904088 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.514 0.000 0.000 426.514 :1S 002: 1S -860.325410711 Ry :2S 002: 2S -108.457536822 Ry :2PP002: 2P* -96.814126941 Ry :2P 002: 2P -94.126837504 Ry :3S 002: 3S -13.214135667 Ry :3PP002: 3P* -9.303076506 Ry :3P 002: 3P -8.934015906 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.701 0.000 0.000 58.701 :1S 003: 1S -75.265912508 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841402 0.000000 14883.121785 14888.963187 :RTO002: 2 39.076428 0.000000 34991.584695 35030.661123 :RTO003: 3 50.242807 0.000000 823.004797 873.247604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003681 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000813 :DIS : CHARGE DISTANCE ( 0.0006897 for atom 1 spin 1) 0.0003797 :BIG check (qbig,qrms,qtot) 0.230D-03 0.321D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000969 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001888 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.9968 Expected 0.0162 Next 0.0158 All 1.0001 :INFO : Bounds 0.558D-01 0.200D+00 0.634D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 0.997 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.558D-01 0.158D-01 :DIRP : |BROYD|= 0.814D-05 |PRATT|= 0.107D-03 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.264D-04 |PRATT|= 0.530D-03 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5812011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.092 0.000 0.000 -118.092 partial forces :FOR003: 3.ATOM 97.808 0.000 0.000 -97.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.092 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.808 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.808000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21846 *10**21 V / m**2 V20 TOT/SRF= 0.18919 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10923 0.00000 0.00000 -0.10923 0.00000 0.00000 0.00000 -0.10923 0.00000 0.00000 -0.10923 0.00000 0.00000 0.00000 0.21846 0.00000 0.00000 0.21846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10480E+00 :EFG002: EFG = -1.72691 *10**21 V / m**2 V20 TOT/SRF= -1.49555 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86345 0.00000 0.00000 0.86345 0.00000 0.00000 0.00000 0.86345 0.00000 0.00000 0.86345 0.00000 0.00000 0.00000 -1.72691 0.00000 0.00000 -1.72691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40419E+00 :EFG003: EFG = -0.51172 *10**21 V / m**2 V20 TOT/SRF= -0.44316 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51172 0.00000 0.00000 -0.51172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.595 0.000 0.000 -544.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.511 0.000 0.000 -156.511 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179823E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905356E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274684E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274684E-01 :DEN : DENSITY INTEGRALS = -6269.123529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41207 -0.39352 v5,v5c,v5x -1.31634 -0.56214 -0.75420 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63657 -0.60172 v5,v5c,v5x 0.03485 0.63657 -0.60172 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975473 -3.5975473 -3.5923463 -3.5923463 -3.5874422 :EIG00006: -3.5863083 -3.4737603 -3.4734792 -2.2206373 -2.2205224 :EIG00011: -2.2199273 -2.2199060 -2.2198877 -2.2198877 -2.2197974 :EIG00016: -2.2197974 -2.2189032 -2.2188650 -1.4115620 -1.4115620 :EIG00021: -1.4103330 -1.4099745 -1.4099745 -1.4086899 -0.5270536 :EIG00026: -0.4353683 -0.0143874 0.0530191 0.0975578 0.0975578 :EIG00031: 0.1383984 0.1764158 0.1764158 0.2455513 0.2475733 :EIG00036: 0.2865108 0.3132723 0.3132723 0.3295761 0.4280725 :EIG00041: 0.4752890 0.5162331 0.5162331 0.6299650 0.6610306 :EIG00046: 0.7265292 0.7983251 0.7983251 0.8242776 0.9734481 :EIG00051: 1.0542298 1.1097662 1.1259127 1.1259127 1.1567259 :EIG00056: 1.1567259 1.2009950 1.2391546 1.2898987 1.4046387 :EIG00061: 1.4046387 1.4630290 1.4630290 1.4713964 1.5007090 :EIG00066: 1.5787134 1.5993692 1.6442157 1.6442157 1.7027366 :EIG00071: 1.7306029 1.8856633 1.9289880 1.9375175 1.9375175 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083724 0.136375 2.00000000 :BAN00031: 31 0.107161 0.179202 2.00000000 :BAN00032: 32 0.125986 0.179202 2.00000000 :BAN00033: 33 0.158679 0.211824 2.00000000 :BAN00034: 34 0.182278 0.246806 2.00000000 :BAN00035: 35 0.188000 0.283836 2.00000000 :BAN00036: 36 0.189124 0.286517 2.00000000 :BAN00037: 37 0.238140 0.315077 1.92252305 :BAN00038: 38 0.238140 0.315514 1.89231594 :BAN00039: 39 0.267933 0.406110 0.10461346 :BAN00040: 40 0.268033 0.429787 0.08054755 :BAN00041: 41 0.351314 0.512807 0.00000000 :BAN00042: 42 0.351314 0.516233 0.00000000 :BAN00043: 43 0.515086 0.681194 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615182 0.783994 0.00000000 Energy to separate low and high energystates: -0.07272 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4507 6.2156 0.0277 2.1324 4.3183 0.0000 1.3405 1.2596 1.2012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5536 0.0693 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0618 0.3868 0.0990 6.1464 0.2253 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.174983 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1985 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4470 0.0097 -0.5974 9.9617 -2.2198 0.0002 -2.3340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0891 1.6121 0.1002 0.0545 0.2117 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.722543 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1279 0.0393 0.1522 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491144 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994695499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492811670 Ry :2S 001: 2S -59.416544370 Ry :2PP001: 2P* -51.118801973 Ry :2P 001: 2P -50.201375329 Ry :3S 001: 3S -6.085902796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.509 0.000 0.000 426.509 :1S 002: 1S -860.325411340 Ry :2S 002: 2S -108.457537354 Ry :2PP002: 2P* -96.814127492 Ry :2P 002: 2P -94.126838053 Ry :3S 002: 3S -13.214135952 Ry :3PP002: 3P* -9.303076789 Ry :3P 002: 3P -8.934016185 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.702 0.000 0.000 58.702 :1S 003: 1S -75.265912923 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841399 0.000000 14883.121809 14888.963208 :RTO002: 2 39.076433 0.000000 34991.584700 35030.661134 :RTO003: 3 50.242813 0.000000 823.004793 873.247606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5812011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DIS : CHARGE DISTANCE ( 0.0006827 for atom 1 spin 1) 0.0003762 :BIG check (qbig,qrms,qtot) 0.228D-03 0.318D-03 0.376D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000968 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001879 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.9973 Expected 0.0158 Next 0.6008 All 0.9957 :INFO : Bounds 0.561D-01 0.200D+00 0.166D+00 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 4.593 RED 0.997 PRED 0.016 NEXT 0.601 :INFO : DMIXM and Projections 0.561D-01 0.601D+00 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.113D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.381D-02 |PRATT|= 0.531D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5810311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479289 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.086 0.000 0.000 -118.086 partial forces :FOR003: 3.ATOM 97.809 0.000 0.000 -97.809 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.086 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.809 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.809000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.18967 *10**21 V / m**2 V20 TOT/SRF= 0.16426 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09483 0.00000 0.00000 -0.09483 0.00000 0.00000 0.00000 -0.09483 0.00000 0.00000 -0.09483 0.00000 0.00000 0.00000 0.18967 0.00000 0.00000 0.18967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.74292 *10**21 V / m**2 V20 TOT/SRF= -1.50941 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87146 0.00000 0.00000 0.87146 0.00000 0.00000 0.00000 0.87146 0.00000 0.00000 0.87146 0.00000 0.00000 0.00000 -1.74292 0.00000 0.00000 -1.74292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51251 *10**21 V / m**2 V20 TOT/SRF= -0.44385 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 -0.51251 0.00000 0.00000 -0.51251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.727 0.000 0.000 -544.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.771 0.000 0.000 -156.771 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274193E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274193E-01 :DEN : DENSITY INTEGRALS = -6269.119370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41202 -0.39358 v5,v5c,v5x -1.31625 -0.56203 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03486 0.63653 -0.60168 v5,v5c,v5x 0.03486 0.63653 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5975126 -3.5975126 -3.5923117 -3.5923117 -3.5873428 :EIG00006: -3.5862088 -3.4738534 -3.4735723 -2.2206911 -2.2205762 :EIG00011: -2.2199827 -2.2199614 -2.2199351 -2.2199351 -2.2198449 :EIG00016: -2.2198449 -2.2189480 -2.2189098 -1.4116575 -1.4116575 :EIG00021: -1.4104231 -1.4100701 -1.4100701 -1.4087800 -0.5270377 :EIG00026: -0.4353686 -0.0143769 0.0530496 0.0976108 0.0976108 :EIG00031: 0.1384456 0.1764551 0.1764551 0.2456342 0.2476263 :EIG00036: 0.2865471 0.3133263 0.3133263 0.3296117 0.4280729 :EIG00041: 0.4752636 0.5162462 0.5162462 0.6299765 0.6610452 :EIG00046: 0.7265385 0.7983087 0.7983087 0.8242715 0.9734151 :EIG00051: 1.0542101 1.1097535 1.1259395 1.1259395 1.1566998 :EIG00056: 1.1566998 1.2009799 1.2391550 1.2898613 1.4046271 :EIG00061: 1.4046271 1.4630258 1.4630258 1.4713886 1.5007400 :EIG00066: 1.5787025 1.5993806 1.6441800 1.6441800 1.7027146 :EIG00071: 1.7305926 1.8856569 1.9289863 1.9375005 1.9375005 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083748 0.136390 2.00000000 :BAN00031: 31 0.107205 0.179214 2.00000000 :BAN00032: 32 0.126033 0.179214 2.00000000 :BAN00033: 33 0.158710 0.211879 2.00000000 :BAN00034: 34 0.182341 0.246889 2.00000000 :BAN00035: 35 0.188065 0.283890 2.00000000 :BAN00036: 36 0.189192 0.286553 2.00000000 :BAN00037: 37 0.238211 0.315131 1.92245713 :BAN00038: 38 0.238211 0.315568 1.89227504 :BAN00039: 39 0.267956 0.406136 0.10465099 :BAN00040: 40 0.268107 0.429791 0.08061654 :BAN00041: 41 0.351361 0.512819 0.00000000 :BAN00042: 42 0.351361 0.516246 0.00000000 :BAN00043: 43 0.515069 0.681156 0.00000000 :BAN00044: 44 0.538862 0.751360 0.00000000 :BAN00045: 45 0.615175 0.784007 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4070 6.4506 6.2152 0.0277 2.1324 4.3183 0.0000 1.3403 1.2597 1.2013 2.4140 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5535 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3184 0.0619 0.3868 0.0990 6.1460 0.2254 0.0217 0.1441 :VZZ001: EFG INSIDE SPHERE 1 = 0.195325 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1002 0.0545 0.2117 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.719197 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1280 0.0394 0.1523 0.0059 0.1482 :VZZ003: EFG INSIDE SPHERE 3 = -0.491428 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.995452145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8821199246 = 26.1291641958 sum_i Sigma_oo(i)*n(i)/2= 81.6385745125 *n/2= 81.6253506206 :EORB -0.69724211314 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492811143 Ry :2S 001: 2S -59.416551746 Ry :2PP001: 2P* -51.118809306 Ry :2P 001: 2P -50.201382620 Ry :3S 001: 3S -6.085850685 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.807 0.000 0.000 426.807 :1S 002: 1S -860.325526244 Ry :2S 002: 2S -108.457629346 Ry :2PP002: 2P* -96.814223417 Ry :2P 002: 2P -94.126933485 Ry :3S 002: 3S -13.214188217 Ry :3PP002: 3P* -9.303128909 Ry :3P 002: 3P -8.934067671 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.734 0.000 0.000 58.734 :1S 003: 1S -75.266056887 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840722 0.000000 14883.118788 14888.959510 :RTO002: 2 39.077217 0.000000 34991.585604 35030.662821 :RTO003: 3 50.244194 0.000000 823.005517 873.249711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5810311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479289 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001003 :DIS : CHARGE DISTANCE ( 0.0004447 for atom 1 spin 1) 0.0002330 :BIG check (qbig,qrms,qtot) 0.148D-03 0.196D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000678 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001274 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.6892 Expected 0.6008 Next 0.9425 All 0.6787 :INFO : Bounds 0.826D-01 0.200D+00 0.106D+00 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 4.584 RED 0.689 PRED 0.601 NEXT 0.942 :INFO : DMIXM and Projections 0.826D-01 0.942D+00 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.116D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.745D-03 |PRATT|= 0.531D-03 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.920 0.000 0.000 -117.920 partial forces :FOR003: 3.ATOM 98.037 0.000 0.000 -98.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.920 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.037 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.037000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.18213 *10**21 V / m**2 V20 TOT/SRF= 0.15773 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09107 0.00000 0.00000 -0.09107 0.00000 0.00000 0.00000 -0.09107 0.00000 0.00000 -0.09107 0.00000 0.00000 0.00000 0.18213 0.00000 0.00000 0.18213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.74410 *10**21 V / m**2 V20 TOT/SRF= -1.51044 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87205 0.00000 0.00000 0.87205 0.00000 0.00000 0.00000 0.87205 0.00000 0.00000 0.87205 0.00000 0.00000 0.00000 -1.74410 0.00000 0.00000 -1.74410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51248 *10**21 V / m**2 V20 TOT/SRF= -0.44382 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 -0.51248 0.00000 0.00000 -0.51248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.716 0.000 0.000 -544.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.822 0.000 0.000 -156.822 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274112E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274112E-01 :DEN : DENSITY INTEGRALS = -6269.120687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41201 -0.39359 v5,v5c,v5x -1.31624 -0.56201 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63653 -0.60167 v5,v5c,v5x 0.03485 0.63653 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974814 -3.5974814 -3.5922804 -3.5922804 -3.5872864 :EIG00006: -3.5861524 -3.4738652 -3.4735841 -2.2206996 -2.2205847 :EIG00011: -2.2199914 -2.2199701 -2.2199432 -2.2199432 -2.2198530 :EIG00016: -2.2198530 -2.2189559 -2.2189177 -1.4116695 -1.4116695 :EIG00021: -1.4104345 -1.4100821 -1.4100821 -1.4087914 -0.5270351 :EIG00026: -0.4353693 -0.0143716 0.0530630 0.0976352 0.0976352 :EIG00031: 0.1384698 0.1764718 0.1764718 0.2456755 0.2476569 :EIG00036: 0.2865734 0.3133535 0.3133535 0.3296385 0.4280753 :EIG00041: 0.4752598 0.5162593 0.5162593 0.6299865 0.6610559 :EIG00046: 0.7265437 0.7983057 0.7983057 0.8242730 0.9734115 :EIG00051: 1.0542084 1.1097524 1.1259461 1.1259461 1.1566960 :EIG00056: 1.1566960 1.2009788 1.2391549 1.2898533 1.4046270 :EIG00061: 1.4046270 1.4630274 1.4630274 1.4713898 1.5007503 :EIG00066: 1.5787044 1.5993863 1.6441746 1.6441746 1.7027138 :EIG00071: 1.7305919 1.8856575 1.9289854 1.9374975 1.9374975 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083757 0.136398 2.00000000 :BAN00031: 31 0.107226 0.179216 2.00000000 :BAN00032: 32 0.126054 0.179216 2.00000000 :BAN00033: 33 0.158725 0.211908 2.00000000 :BAN00034: 34 0.182371 0.246931 2.00000000 :BAN00035: 35 0.188093 0.283919 2.00000000 :BAN00036: 36 0.189227 0.286579 2.00000000 :BAN00037: 37 0.238248 0.315158 1.92243260 :BAN00038: 38 0.238248 0.315595 1.89226160 :BAN00039: 39 0.267973 0.406153 0.10465782 :BAN00040: 40 0.268147 0.429796 0.08064728 :BAN00041: 41 0.351392 0.512832 0.00000000 :BAN00042: 42 0.351392 0.516259 0.00000000 :BAN00043: 43 0.515066 0.681150 0.00000000 :BAN00044: 44 0.538857 0.751360 0.00000000 :BAN00045: 45 0.615181 0.784014 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3402 1.2592 1.2032 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5535 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1464 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.250351 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6122 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.729032 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994467941 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492763606 Ry :2S 001: 2S -59.416505749 Ry :2PP001: 2P* -51.118763045 Ry :2P 001: 2P -50.201336379 Ry :3S 001: 3S -6.085810436 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.857 0.000 0.000 426.857 :1S 002: 1S -860.325535931 Ry :2S 002: 2S -108.457637679 Ry :2PP002: 2P* -96.814231914 Ry :2P 002: 2P -94.126941963 Ry :3S 002: 3S -13.214196643 Ry :3PP002: 3P* -9.303137341 Ry :3P 002: 3P -8.934076113 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266069099 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839967 0.000000 14883.118410 14888.958377 :RTO002: 2 39.078587 0.000000 34991.585576 35030.664163 :RTO003: 3 50.244328 0.000000 823.005555 873.249884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479082 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000990 :DIS : CHARGE DISTANCE ( 0.0009033 for atom 1 spin 1) 0.0004062 :BIG check (qbig,qrms,qtot) 0.301D-03 0.381D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000951 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002056 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 1.5123 Expected 0.9425 Next 0.5948 All 1.6049 :INFO : Bounds 0.515D-01 0.200D+00 0.168D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 1.512 PRED 0.942 NEXT 0.595 :INFO : DMIXM and Projections 0.515D-01 0.595D+00 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.102D-03 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.531D-03 ANGLE= 136.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548340 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.859 0.000 0.000 -117.859 partial forces :FOR003: 3.ATOM 98.083 0.000 0.000 -98.083 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.859 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.083 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.859000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.083000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.18289 *10**21 V / m**2 V20 TOT/SRF= 0.15839 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09145 0.00000 0.00000 -0.09145 0.00000 0.00000 0.00000 -0.09145 0.00000 0.00000 -0.09145 0.00000 0.00000 0.00000 0.18289 0.00000 0.00000 0.18289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.74481 *10**21 V / m**2 V20 TOT/SRF= -1.51105 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87240 0.00000 0.00000 0.87240 0.00000 0.00000 0.00000 0.87240 0.00000 0.00000 0.87240 0.00000 0.00000 0.00000 -1.74481 0.00000 0.00000 -1.74481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51259 *10**21 V / m**2 V20 TOT/SRF= -0.44391 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51259 0.00000 0.00000 -0.51259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.693 0.000 0.000 -544.693 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.829 0.000 0.000 -156.829 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274110E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274110E-01 :DEN : DENSITY INTEGRALS = -6269.119595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41201 -0.39359 v5,v5c,v5x -1.31624 -0.56201 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03486 0.63653 -0.60167 v5,v5c,v5x 0.03486 0.63653 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974945 -3.5974945 -3.5922935 -3.5922935 -3.5873044 :EIG00006: -3.5861704 -3.4738685 -3.4735874 -2.2207004 -2.2205855 :EIG00011: -2.2199922 -2.2199709 -2.2199437 -2.2199437 -2.2198534 :EIG00016: -2.2198534 -2.2189563 -2.2189181 -1.4116729 -1.4116729 :EIG00021: -1.4104377 -1.4100856 -1.4100856 -1.4087946 -0.5270345 :EIG00026: -0.4353687 -0.0143732 0.0530590 0.0976284 0.0976284 :EIG00031: 0.1384616 0.1764675 0.1764675 0.2456632 0.2476469 :EIG00036: 0.2865629 0.3133452 0.3133452 0.3296276 0.4280739 :EIG00041: 0.4752593 0.5162542 0.5162542 0.6299825 0.6610522 :EIG00046: 0.7265423 0.7983054 0.7983054 0.8242719 0.9734102 :EIG00051: 1.0542072 1.1097516 1.1259456 1.1259456 1.1566953 :EIG00056: 1.1566953 1.2009779 1.2391552 1.2898532 1.4046258 :EIG00061: 1.4046258 1.4630265 1.4630265 1.4713885 1.5007485 :EIG00066: 1.5787022 1.5993850 1.6441736 1.6441736 1.7027122 :EIG00071: 1.7305912 1.8856568 1.9289857 1.9374973 1.9374973 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083755 0.136395 2.00000000 :BAN00031: 31 0.107220 0.179216 2.00000000 :BAN00032: 32 0.126048 0.179216 2.00000000 :BAN00033: 33 0.158720 0.211899 2.00000000 :BAN00034: 34 0.182362 0.246918 2.00000000 :BAN00035: 35 0.188086 0.283910 2.00000000 :BAN00036: 36 0.189216 0.286569 2.00000000 :BAN00037: 37 0.238236 0.315150 1.92243800 :BAN00038: 38 0.238236 0.315587 1.89226466 :BAN00039: 39 0.267966 0.406146 0.10465801 :BAN00040: 40 0.268134 0.429794 0.08063933 :BAN00041: 41 0.351381 0.512827 0.00000000 :BAN00042: 42 0.351381 0.516254 0.00000000 :BAN00043: 43 0.515066 0.681150 0.00000000 :BAN00044: 44 0.538856 0.751360 0.00000000 :BAN00045: 45 0.615177 0.784012 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3402 1.2592 1.2032 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5535 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1464 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.248765 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.728979 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490941 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.994867215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492788455 Ry :2S 001: 2S -59.416530088 Ry :2PP001: 2P* -51.118787574 Ry :2P 001: 2P -50.201360889 Ry :3S 001: 3S -6.085825880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.837 0.000 0.000 426.837 :1S 002: 1S -860.325542723 Ry :2S 002: 2S -108.457642828 Ry :2PP002: 2P* -96.814237387 Ry :2P 002: 2P -94.126947395 Ry :3S 002: 3S -13.214197402 Ry :3PP002: 3P* -9.303138079 Ry :3P 002: 3P -8.934076775 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.741 0.000 0.000 58.741 :1S 003: 1S -75.266077507 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839969 0.000000 14883.118322 14888.958291 :RTO002: 2 39.078523 0.000000 34991.585695 35030.664218 :RTO003: 3 50.244374 0.000000 823.005606 873.249980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476686 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548340 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001046 :DIS : CHARGE DISTANCE ( 0.0009923 for atom 1 spin 1) 0.0004479 :BIG check (qbig,qrms,qtot) 0.331D-03 0.420D-03 0.448D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0000968 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002241 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0546 Expected 0.5948 Next 0.3549 All 1.0871 :INFO : Bounds 0.473D-01 0.200D+00 0.282D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 1.055 PRED 0.595 NEXT 0.355 :INFO : DMIXM and Projections 0.473D-01 0.355D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.964D-04 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.532D-03 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5810039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.856 0.000 0.000 -117.856 partial forces :FOR003: 3.ATOM 98.088 0.000 0.000 -98.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.856 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.856000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.088000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.18450 *10**21 V / m**2 V20 TOT/SRF= 0.15978 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09225 0.00000 0.00000 -0.09225 0.00000 0.00000 0.00000 -0.09225 0.00000 0.00000 -0.09225 0.00000 0.00000 0.00000 0.18450 0.00000 0.00000 0.18450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10478E+00 :EFG002: EFG = -1.73854 *10**21 V / m**2 V20 TOT/SRF= -1.50562 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86927 0.00000 0.00000 0.86927 0.00000 0.00000 0.00000 0.86927 0.00000 0.00000 0.86927 0.00000 0.00000 0.00000 -1.73854 0.00000 0.00000 -1.73854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51204 *10**21 V / m**2 V20 TOT/SRF= -0.44344 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 -0.51204 0.00000 0.00000 -0.51204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.011 0.000 0.000 -545.011 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.695 0.000 0.000 -156.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274213E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274213E-01 :DEN : DENSITY INTEGRALS = -6269.125410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41202 -0.39358 v5,v5c,v5x -1.31625 -0.56204 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03485 0.63653 -0.60168 v5,v5c,v5x 0.03485 0.63653 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974440 -3.5974440 -3.5922426 -3.5922426 -3.5872410 :EIG00006: -3.5861069 -3.4738258 -3.4735447 -2.2206899 -2.2205750 :EIG00011: -2.2199813 -2.2199599 -2.2199357 -2.2199357 -2.2198454 :EIG00016: -2.2198454 -2.2189492 -2.2189110 -1.4116288 -1.4116288 :EIG00021: -1.4103957 -1.4100413 -1.4100413 -1.4087526 -0.5270448 :EIG00026: -0.4353755 -0.0143686 0.0530673 0.0976465 0.0976465 :EIG00031: 0.1384858 0.1764761 0.1764761 0.2457028 0.2476833 :EIG00036: 0.2866000 0.3133701 0.3133701 0.3296674 0.4280794 :EIG00041: 0.4752672 0.5162738 0.5162738 0.6299956 0.6610664 :EIG00046: 0.7265461 0.7983108 0.7983108 0.8242768 0.9734256 :EIG00051: 1.0542174 1.1097585 1.1259393 1.1259393 1.1567043 :EIG00056: 1.1567043 1.2009850 1.2391515 1.2898645 1.4046347 :EIG00061: 1.4046347 1.4630307 1.4630307 1.4713975 1.5007462 :EIG00066: 1.5787149 1.5993868 1.6441881 1.6441881 1.7027249 :EIG00071: 1.7305970 1.8856602 1.9289846 1.9375019 1.9375019 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083757 0.136400 2.00000000 :BAN00031: 31 0.107236 0.179210 2.00000000 :BAN00032: 32 0.126063 0.179210 2.00000000 :BAN00033: 33 0.158730 0.211929 2.00000000 :BAN00034: 34 0.182387 0.246958 2.00000000 :BAN00035: 35 0.188104 0.283942 2.00000000 :BAN00036: 36 0.189249 0.286606 2.00000000 :BAN00037: 37 0.238274 0.315174 1.92242687 :BAN00038: 38 0.238274 0.315611 1.89226202 :BAN00039: 39 0.267990 0.406168 0.10464808 :BAN00040: 40 0.268177 0.429802 0.08066303 :BAN00041: 41 0.351420 0.512847 0.00000000 :BAN00042: 42 0.351420 0.516274 0.00000000 :BAN00043: 43 0.515070 0.681162 0.00000000 :BAN00044: 44 0.538872 0.751359 0.00000000 :BAN00045: 45 0.615196 0.784017 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2154 0.0277 2.1324 4.3182 0.0000 1.3401 1.2592 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1461 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.252886 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6122 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.729877 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490992 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.992902843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492676280 Ry :2S 001: 2S -59.416417681 Ry :2PP001: 2P* -51.118674403 Ry :2P 001: 2P -50.201247812 Ry :3S 001: 3S -6.085766529 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.004 0.000 0.000 427.004 :1S 002: 1S -860.325487449 Ry :2S 002: 2S -108.457600884 Ry :2PP002: 2P* -96.814192916 Ry :2P 002: 2P -94.126903244 Ry :3S 002: 3S -13.214187122 Ry :3PP002: 3P* -9.303127939 Ry :3P 002: 3P -8.934067170 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.719 0.000 0.000 58.719 :1S 003: 1S -75.265993144 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840116 0.000000 14883.119354 14888.959471 :RTO002: 2 39.078760 0.000000 34991.584878 35030.663637 :RTO003: 3 50.243743 0.000000 823.005210 873.248952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5810039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DIS : CHARGE DISTANCE ( 0.0005797 for atom 1 spin 1) 0.0002520 :BIG check (qbig,qrms,qtot) 0.193D-03 0.244D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000787 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001484 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.7415 Expected 0.3549 Next 0.4296 All 0.6676 :INFO : Bounds 0.709D-01 0.200D+00 0.233D+00 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 4.650 RED 0.741 PRED 0.355 NEXT 0.430 :INFO : DMIXM and Projections 0.709D-01 0.430D+00 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.117D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.840D-03 |PRATT|= 0.532D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5810056 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888198 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.007 0.000 0.000 -118.007 partial forces :FOR003: 3.ATOM 97.976 0.000 0.000 -97.976 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.976 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.976000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18333 *10**21 V / m**2 V20 TOT/SRF= 0.15877 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09166 0.00000 0.00000 -0.09166 0.00000 0.00000 0.00000 -0.09166 0.00000 0.00000 -0.09166 0.00000 0.00000 0.00000 0.18333 0.00000 0.00000 0.18333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73819 *10**21 V / m**2 V20 TOT/SRF= -1.50532 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86910 0.00000 0.00000 0.86910 0.00000 0.00000 0.00000 0.86910 0.00000 0.00000 0.86910 0.00000 0.00000 0.00000 -1.73819 0.00000 0.00000 -1.73819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51224 *10**21 V / m**2 V20 TOT/SRF= -0.44361 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 -0.51224 0.00000 0.00000 -0.51224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.627 0.000 0.000 -545.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.551 0.000 0.000 -156.551 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274222E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274222E-01 :DEN : DENSITY INTEGRALS = -6269.125542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41205 -0.39358 v5,v5c,v5x -1.31627 -0.56205 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974492 -3.5974492 -3.5922477 -3.5922477 -3.5872363 :EIG00006: -3.5861022 -3.4737989 -3.4735178 -2.2206990 -2.2205841 :EIG00011: -2.2199903 -2.2199690 -2.2199447 -2.2199447 -2.2198544 :EIG00016: -2.2198544 -2.2189582 -2.2189200 -1.4116014 -1.4116014 :EIG00021: -1.4103687 -1.4100140 -1.4100140 -1.4087256 -0.5270576 :EIG00026: -0.4353860 -0.0143705 0.0530571 0.0976393 0.0976393 :EIG00031: 0.1384753 0.1764668 0.1764668 0.2457034 0.2476873 :EIG00036: 0.2865913 0.3133646 0.3133646 0.3296598 0.4280770 :EIG00041: 0.4752692 0.5162703 0.5162703 0.6299888 0.6610675 :EIG00046: 0.7265454 0.7983137 0.7983137 0.8242738 0.9734341 :EIG00051: 1.0542208 1.1097608 1.1259303 1.1259303 1.1567069 :EIG00056: 1.1567069 1.2009845 1.2391457 1.2898738 1.4046370 :EIG00061: 1.4046370 1.4630288 1.4630288 1.4714027 1.5007349 :EIG00066: 1.5787163 1.5993818 1.6441972 1.6441972 1.7027293 :EIG00071: 1.7305990 1.8856583 1.9289838 1.9375026 1.9375026 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083747 0.136391 2.00000000 :BAN00031: 31 0.107228 0.179203 2.00000000 :BAN00032: 32 0.126054 0.179203 2.00000000 :BAN00033: 33 0.158721 0.211922 2.00000000 :BAN00034: 34 0.182381 0.246958 2.00000000 :BAN00035: 35 0.188097 0.283944 2.00000000 :BAN00036: 36 0.189246 0.286597 2.00000000 :BAN00037: 37 0.238273 0.315168 1.92242596 :BAN00038: 38 0.238273 0.315605 1.89226837 :BAN00039: 39 0.267983 0.406166 0.10464018 :BAN00040: 40 0.268174 0.429799 0.08066549 :BAN00041: 41 0.351417 0.512844 0.00000000 :BAN00042: 42 0.351417 0.516270 0.00000000 :BAN00043: 43 0.515070 0.681169 0.00000000 :BAN00044: 44 0.538881 0.751354 0.00000000 :BAN00045: 45 0.615199 0.784012 0.00000000 Energy to separate low and high energystates: -0.07269 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2154 0.0277 2.1324 4.3182 0.0000 1.3401 1.2592 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1461 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255553 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6122 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.729951 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490957 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.992864645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492682174 Ry :2S 001: 2S -59.416418030 Ry :2PP001: 2P* -51.118675380 Ry :2P 001: 2P -50.201248739 Ry :3S 001: 3S -6.085767621 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.336 0.000 0.000 427.336 :1S 002: 1S -860.325480773 Ry :2S 002: 2S -108.457598391 Ry :2PP002: 2P* -96.814189577 Ry :2P 002: 2P -94.126900012 Ry :3S 002: 3S -13.214195911 Ry :3PP002: 3P* -9.303136758 Ry :3P 002: 3P -8.934076172 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.695 0.000 0.000 58.695 :1S 003: 1S -75.265943327 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840180 0.000000 14883.119675 14888.959855 :RTO002: 2 39.079028 0.000000 34991.584603 35030.663631 :RTO003: 3 50.243325 0.000000 823.005117 873.248442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5810056 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000985 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0005212 for atom 1 spin 1) 0.0002097 :BIG check (qbig,qrms,qtot) 0.174D-03 0.217D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00398 DISTAN 0.0000711 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001335 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9017 Expected 0.4296 Next 0.3290 All 0.9001 :INFO : Bounds 0.788D-01 0.200D+00 0.304D+00 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 4.644 RED 0.902 PRED 0.430 NEXT 0.329 :INFO : DMIXM and Projections 0.788D-01 0.329D+00 :DIRP : |BROYD|= 0.410D-03 |PRATT|= 0.118D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.532D-03 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888199 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.291 0.000 0.000 -118.291 partial forces :FOR003: 3.ATOM 97.856 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.291 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.856000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18256 *10**21 V / m**2 V20 TOT/SRF= 0.15810 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09128 0.00000 0.00000 -0.09128 0.00000 0.00000 0.00000 -0.09128 0.00000 0.00000 -0.09128 0.00000 0.00000 0.00000 0.18256 0.00000 0.00000 0.18256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73755 *10**21 V / m**2 V20 TOT/SRF= -1.50476 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86878 0.00000 0.00000 0.86878 0.00000 0.00000 0.00000 0.86878 0.00000 0.00000 0.86878 0.00000 0.00000 0.00000 -1.73755 0.00000 0.00000 -1.73755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40417E+00 :EFG003: EFG = -0.51268 *10**21 V / m**2 V20 TOT/SRF= -0.44399 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25634 0.00000 0.00000 0.25634 0.00000 0.00000 0.00000 0.25634 0.00000 0.00000 0.25634 0.00000 0.00000 0.00000 -0.51268 0.00000 0.00000 -0.51268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.489 0.000 0.000 -546.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.326 0.000 0.000 -156.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274280E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274280E-01 :DEN : DENSITY INTEGRALS = -6269.125705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39358 v5,v5c,v5x -1.31629 -0.56207 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60170 v5,v5c,v5x 0.03484 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974515 -3.5974515 -3.5922499 -3.5922499 -3.5872255 :EIG00006: -3.5860913 -3.4737596 -3.4734784 -2.2207144 -2.2205994 :EIG00011: -2.2200055 -2.2199842 -2.2199600 -2.2199600 -2.2198697 :EIG00016: -2.2198697 -2.2189735 -2.2189353 -1.4115614 -1.4115614 :EIG00021: -1.4103291 -1.4099739 -1.4099739 -1.4086859 -0.5270765 :EIG00026: -0.4354020 -0.0143723 0.0530448 0.0976311 0.0976311 :EIG00031: 0.1384647 0.1764545 0.1764545 0.2457083 0.2476965 :EIG00036: 0.2865837 0.3133593 0.3133593 0.3296543 0.4280739 :EIG00041: 0.4752728 0.5162660 0.5162660 0.6299803 0.6610712 :EIG00046: 0.7265453 0.7983185 0.7983185 0.8242697 0.9734495 :EIG00051: 1.0542264 1.1097647 1.1259178 1.1259178 1.1567114 :EIG00056: 1.1567114 1.2009836 1.2391364 1.2898863 1.4046400 :EIG00061: 1.4046400 1.4630258 1.4630258 1.4714117 1.5007187 :EIG00066: 1.5787195 1.5993745 1.6442112 1.6442112 1.7027383 :EIG00071: 1.7306021 1.8856561 1.9289823 1.9375041 1.9375041 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083735 0.136380 2.00000000 :BAN00031: 31 0.107219 0.179193 2.00000000 :BAN00032: 32 0.126043 0.179193 2.00000000 :BAN00033: 33 0.158709 0.211916 2.00000000 :BAN00034: 34 0.182374 0.246962 2.00000000 :BAN00035: 35 0.188089 0.283950 2.00000000 :BAN00036: 36 0.189246 0.286590 2.00000000 :BAN00037: 37 0.238275 0.315162 1.92242668 :BAN00038: 38 0.238275 0.315599 1.89228010 :BAN00039: 39 0.267978 0.406165 0.10463287 :BAN00040: 40 0.268174 0.429796 0.08067268 :BAN00041: 41 0.351417 0.512840 0.00000000 :BAN00042: 42 0.351417 0.516266 0.00000000 :BAN00043: 43 0.515070 0.681180 0.00000000 :BAN00044: 44 0.538894 0.751347 0.00000000 :BAN00045: 45 0.615203 0.784004 0.00000000 Energy to separate low and high energystates: -0.07270 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3401 1.2593 1.2032 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0990 6.1461 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.259072 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.730039 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4090 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.490928 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.992727007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492698590 Ry :2S 001: 2S -59.416420496 Ry :2PP001: 2P* -51.118679557 Ry :2P 001: 2P -50.201252775 Ry :3S 001: 3S -6.085764330 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.789 0.000 0.000 427.789 :1S 002: 1S -860.325471852 Ry :2S 002: 2S -108.457596090 Ry :2PP002: 2P* -96.814185949 Ry :2P 002: 2P -94.126896550 Ry :3S 002: 3S -13.214210851 Ry :3PP002: 3P* -9.303151732 Ry :3P 002: 3P -8.934091418 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.659 0.000 0.000 58.659 :1S 003: 1S -75.265869220 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840247 0.000000 14883.120399 14888.960647 :RTO002: 2 39.079474 0.000000 34991.584209 35030.663683 :RTO003: 3 50.242715 0.000000 823.004962 873.247678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DIS : CHARGE DISTANCE ( 0.0004061 for atom 1 spin 1) 0.0001778 :BIG check (qbig,qrms,qtot) 0.135D-03 0.170D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00394 DISTAN 0.0000598 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001077 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.8238 Expected 0.3290 Next 0.1821 All 0.8080 :INFO : Bounds 0.975D-01 0.200D+00 0.549D+00 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.824 PRED 0.329 NEXT 0.182 :INFO : DMIXM and Projections 0.975D-01 0.182D+00 :DIRP : |BROYD|= 0.577D-03 |PRATT|= 0.122D-03 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.531D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.700 0.000 0.000 -118.700 partial forces :FOR003: 3.ATOM 97.667 0.000 0.000 -97.667 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.667 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.700000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.667000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.19344 *10**21 V / m**2 V20 TOT/SRF= 0.16752 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09672 0.00000 0.00000 -0.09672 0.00000 0.00000 0.00000 -0.09672 0.00000 0.00000 -0.09672 0.00000 0.00000 0.00000 0.19344 0.00000 0.00000 0.19344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73430 *10**21 V / m**2 V20 TOT/SRF= -1.50194 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86715 0.00000 0.00000 0.86715 0.00000 0.00000 0.00000 0.86715 0.00000 0.00000 0.86715 0.00000 0.00000 0.00000 -1.73430 0.00000 0.00000 -1.73430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51292 *10**21 V / m**2 V20 TOT/SRF= -0.44420 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25646 0.00000 0.00000 0.25646 0.00000 0.00000 0.00000 0.25646 0.00000 0.00000 0.25646 0.00000 0.00000 0.00000 -0.51292 0.00000 0.00000 -0.51292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.448 0.000 0.000 -545.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.402 0.000 0.000 -156.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903632E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274569E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274569E-01 :DEN : DENSITY INTEGRALS = -6269.126278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41206 -0.39355 v5,v5c,v5x -1.31625 -0.56203 -0.75422 :VZERY:v0,v0c,v0x -0.65300 0.00000 -0.65300 v5,v5c,v5x -0.65300 0.00000 -0.65300 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974243 -3.5974243 -3.5922228 -3.5922228 -3.5872270 :EIG00006: -3.5860929 -3.4737790 -3.4734979 -2.2207013 -2.2205863 :EIG00011: -2.2199920 -2.2199706 -2.2199486 -2.2199486 -2.2198583 :EIG00016: -2.2198583 -2.2189629 -2.2189247 -1.4115812 -1.4115812 :EIG00021: -1.4103488 -1.4099937 -1.4099937 -1.4087057 -0.5270630 :EIG00026: -0.4353909 -0.0143665 0.0530648 0.0976431 0.0976431 :EIG00031: 0.1384942 0.1764672 0.1764672 0.2457142 0.2476991 :EIG00036: 0.2866139 0.3133707 0.3133707 0.3296855 0.4280794 :EIG00041: 0.4752777 0.5162731 0.5162731 0.6299936 0.6610783 :EIG00046: 0.7265495 0.7983203 0.7983203 0.8242763 0.9734583 :EIG00051: 1.0542285 1.1097668 1.1259282 1.1259282 1.1567161 :EIG00056: 1.1567161 1.2009864 1.2391410 1.2898756 1.4046379 :EIG00061: 1.4046379 1.4630283 1.4630283 1.4714133 1.5007302 :EIG00066: 1.5787256 1.5993793 1.6442093 1.6442093 1.7027492 :EIG00071: 1.7306027 1.8856627 1.9289823 1.9375084 1.9375084 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083751 0.136394 2.00000000 :BAN00031: 31 0.107233 0.179201 2.00000000 :BAN00032: 32 0.126060 0.179201 2.00000000 :BAN00033: 33 0.158724 0.211938 2.00000000 :BAN00034: 34 0.182390 0.246969 2.00000000 :BAN00035: 35 0.188101 0.283953 2.00000000 :BAN00036: 36 0.189259 0.286620 2.00000000 :BAN00037: 37 0.238285 0.315174 1.92243153 :BAN00038: 38 0.238285 0.315611 1.89226775 :BAN00039: 39 0.267999 0.406173 0.10463760 :BAN00040: 40 0.268185 0.429803 0.08066312 :BAN00041: 41 0.351435 0.512847 0.00000000 :BAN00042: 42 0.351435 0.516273 0.00000000 :BAN00043: 43 0.515075 0.681183 0.00000000 :BAN00044: 44 0.538896 0.751353 0.00000000 :BAN00045: 45 0.615203 0.784012 0.00000000 Energy to separate low and high energystates: -0.07269 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3182 0.0000 1.3401 1.2592 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1460 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.250668 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2118 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730447 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.491017 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.992204429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492724165 Ry :2S 001: 2S -59.416423854 Ry :2PP001: 2P* -51.118685883 Ry :2P 001: 2P -50.201258846 Ry :3S 001: 3S -6.085746696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.130 0.000 0.000 427.130 :1S 002: 1S -860.325464114 Ry :2S 002: 2S -108.457589151 Ry :2PP002: 2P* -96.814179037 Ry :2P 002: 2P -94.126889626 Ry :3S 002: 3S -13.214198985 Ry :3PP002: 3P* -9.303139797 Ry :3P 002: 3P -8.934079369 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.675 0.000 0.000 58.675 :1S 003: 1S -75.265906340 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840171 0.000000 14883.121771 14888.961942 :RTO002: 2 39.079217 0.000000 34991.584471 35030.663688 :RTO003: 3 50.243040 0.000000 823.004859 873.247898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000388 :DIS : CHARGE DISTANCE ( 0.0003255 for atom 1 spin 1) 0.0001392 :BIG check (qbig,qrms,qtot) 0.109D-03 0.136D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000863 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.7157 Expected 0.1821 Next 0.1572 All 0.7925 :INFO : Bounds 0.123D+00 0.200D+00 0.636D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.670 RED 0.716 PRED 0.182 NEXT 0.157 :INFO : DMIXM and Projections 0.123D+00 0.157D+00 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.960D-04 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.532D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.318 0.000 0.000 -118.318 partial forces :FOR003: 3.ATOM 97.727 0.000 0.000 -97.727 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.318 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.318000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.727000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.19739 *10**21 V / m**2 V20 TOT/SRF= 0.17094 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09869 0.00000 0.00000 -0.09869 0.00000 0.00000 0.00000 -0.09869 0.00000 0.00000 -0.09869 0.00000 0.00000 0.00000 0.19739 0.00000 0.00000 0.19739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73286 *10**21 V / m**2 V20 TOT/SRF= -1.50070 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86643 0.00000 0.00000 0.86643 0.00000 0.00000 0.00000 0.86643 0.00000 0.00000 0.86643 0.00000 0.00000 0.00000 -1.73286 0.00000 0.00000 -1.73286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51293 *10**21 V / m**2 V20 TOT/SRF= -0.44421 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25647 0.00000 0.00000 0.25647 0.00000 0.00000 0.00000 0.25647 0.00000 0.00000 0.25647 0.00000 0.00000 0.00000 -0.51293 0.00000 0.00000 -0.51293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.001 0.000 0.000 -545.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.441 0.000 0.000 -156.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274682E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274682E-01 :DEN : DENSITY INTEGRALS = -6269.126457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39354 v5,v5c,v5x -1.31623 -0.56201 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974149 -3.5974149 -3.5922133 -3.5922133 -3.5872276 :EIG00006: -3.5860935 -3.4737891 -3.4735080 -2.2206946 -2.2205797 :EIG00011: -2.2199852 -2.2199638 -2.2199429 -2.2199429 -2.2198526 :EIG00016: -2.2198526 -2.2189575 -2.2189193 -1.4115914 -1.4115914 :EIG00021: -1.4103593 -1.4100039 -1.4100039 -1.4087162 -0.5270571 :EIG00026: -0.4353854 -0.0143644 0.0530719 0.0976477 0.0976477 :EIG00031: 0.1385044 0.1764724 0.1764724 0.2457164 0.2477000 :EIG00036: 0.2866243 0.3133748 0.3133748 0.3296964 0.4280815 :EIG00041: 0.4752799 0.5162765 0.5162765 0.6299986 0.6610812 :EIG00046: 0.7265517 0.7983207 0.7983207 0.8242791 0.9734615 :EIG00051: 1.0542291 1.1097676 1.1259320 1.1259320 1.1567181 :EIG00056: 1.1567181 1.2009880 1.2391436 1.2898714 1.4046373 :EIG00061: 1.4046373 1.4630294 1.4630294 1.4714140 1.5007345 :EIG00066: 1.5787277 1.5993815 1.6442081 1.6442081 1.7027535 :EIG00071: 1.7306028 1.8856649 1.9289825 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083756 0.136400 2.00000000 :BAN00031: 31 0.107238 0.179204 2.00000000 :BAN00032: 32 0.126066 0.179204 2.00000000 :BAN00033: 33 0.158730 0.211946 2.00000000 :BAN00034: 34 0.182396 0.246971 2.00000000 :BAN00035: 35 0.188106 0.283954 2.00000000 :BAN00036: 36 0.189264 0.286630 2.00000000 :BAN00037: 37 0.238288 0.315178 1.92243453 :BAN00038: 38 0.238288 0.315615 1.89226497 :BAN00039: 39 0.268006 0.406177 0.10464013 :BAN00040: 40 0.268189 0.429805 0.08066036 :BAN00041: 41 0.351441 0.512850 0.00000000 :BAN00042: 42 0.351441 0.516277 0.00000000 :BAN00043: 43 0.515077 0.681184 0.00000000 :BAN00044: 44 0.538897 0.751355 0.00000000 :BAN00045: 45 0.615203 0.784015 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107745 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3182 0.0000 1.3401 1.2591 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1460 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.247728 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2118 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730716 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.491042 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.992026394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492733881 Ry :2S 001: 2S -59.416424571 Ry :2PP001: 2P* -51.118687780 Ry :2P 001: 2P -50.201260641 Ry :3S 001: 3S -6.085740492 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.854 0.000 0.000 426.854 :1S 002: 1S -860.325462774 Ry :2S 002: 2S -108.457587379 Ry :2PP002: 2P* -96.814177434 Ry :2P 002: 2P -94.126887999 Ry :3S 002: 3S -13.214193004 Ry :3PP002: 3P* -9.303133782 Ry :3P 002: 3P -8.934073272 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.682 0.000 0.000 58.682 :1S 003: 1S -75.265927562 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840154 0.000000 14883.122338 14888.962492 :RTO002: 2 39.079071 0.000000 34991.584635 35030.663706 :RTO003: 3 50.243211 0.000000 823.004817 873.248028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0002997 for atom 1 spin 1) 0.0001286 :BIG check (qbig,qrms,qtot) 0.999D-04 0.125D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000301 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000793 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.8687 Expected 0.1572 Next 0.0387 All 0.9160 :INFO : Bounds 0.134D+00 0.200D+00 0.258D+01 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.740 RED 0.869 PRED 0.157 NEXT 0.039 :INFO : DMIXM and Projections 0.134D+00 0.387D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.867D-04 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.532D-03 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479093 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.147 0.000 0.000 -118.147 partial forces :FOR003: 3.ATOM 97.759 0.000 0.000 -97.759 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.147 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.759 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.759000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.19542 *10**21 V / m**2 V20 TOT/SRF= 0.16924 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09771 0.00000 0.00000 -0.09771 0.00000 0.00000 0.00000 -0.09771 0.00000 0.00000 -0.09771 0.00000 0.00000 0.00000 0.19542 0.00000 0.00000 0.19542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73255 *10**21 V / m**2 V20 TOT/SRF= -1.50043 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86627 0.00000 0.00000 0.86627 0.00000 0.00000 0.00000 0.86627 0.00000 0.00000 0.86627 0.00000 0.00000 0.00000 -1.73255 0.00000 0.00000 -1.73255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51263 *10**21 V / m**2 V20 TOT/SRF= -0.44395 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25631 0.00000 0.00000 0.25631 0.00000 0.00000 0.00000 0.25631 0.00000 0.00000 0.25631 0.00000 0.00000 0.00000 -0.51263 0.00000 0.00000 -0.51263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.952 0.000 0.000 -544.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.456 0.000 0.000 -156.456 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274669E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274669E-01 :DEN : DENSITY INTEGRALS = -6269.126597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31624 -0.56202 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974122 -3.5974122 -3.5922106 -3.5922106 -3.5872176 :EIG00006: -3.5860835 -3.4737945 -3.4735134 -2.2206929 -2.2205779 :EIG00011: -2.2199834 -2.2199620 -2.2199418 -2.2199418 -2.2198516 :EIG00016: -2.2198516 -2.2189567 -2.2189185 -1.4115967 -1.4115967 :EIG00021: -1.4103655 -1.4100093 -1.4100093 -1.4087224 -0.5270564 :EIG00026: -0.4353837 -0.0143645 0.0530707 0.0976509 0.0976509 :EIG00031: 0.1385041 0.1764749 0.1764749 0.2457230 0.2477053 :EIG00036: 0.2866245 0.3133779 0.3133779 0.3296976 0.4280819 :EIG00041: 0.4752803 0.5162806 0.5162806 0.6299991 0.6610834 :EIG00046: 0.7265543 0.7983201 0.7983201 0.8242796 0.9734615 :EIG00051: 1.0542286 1.1097679 1.1259310 1.1259310 1.1567184 :EIG00056: 1.1567184 1.2009896 1.2391450 1.2898717 1.4046387 :EIG00061: 1.4046387 1.4630302 1.4630302 1.4714154 1.5007338 :EIG00066: 1.5787280 1.5993825 1.6442074 1.6442074 1.7027544 :EIG00071: 1.7306024 1.8856635 1.9289825 1.9375097 1.9375097 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083756 0.136401 2.00000000 :BAN00031: 31 0.107241 0.179203 2.00000000 :BAN00032: 32 0.126068 0.179203 2.00000000 :BAN00033: 33 0.158732 0.211948 2.00000000 :BAN00034: 34 0.182398 0.246978 2.00000000 :BAN00035: 35 0.188107 0.283959 2.00000000 :BAN00036: 36 0.189268 0.286631 2.00000000 :BAN00037: 37 0.238293 0.315181 1.92243473 :BAN00038: 38 0.238293 0.315618 1.89227016 :BAN00039: 39 0.268006 0.406180 0.10464250 :BAN00040: 40 0.268194 0.429806 0.08066874 :BAN00041: 41 0.351445 0.512854 0.00000000 :BAN00042: 42 0.351445 0.516281 0.00000000 :BAN00043: 43 0.515077 0.681185 0.00000000 :BAN00044: 44 0.538897 0.751356 0.00000000 :BAN00045: 45 0.615205 0.784016 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2152 0.0277 2.1324 4.3183 0.0000 1.3401 1.2592 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1460 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.249998 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848552 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2118 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730979 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.491024 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.991973313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492724325 Ry :2S 001: 2S -59.416412955 Ry :2PP001: 2P* -51.118676327 Ry :2P 001: 2P -50.201249174 Ry :3S 001: 3S -6.085734820 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.845 0.000 0.000 426.845 :1S 002: 1S -860.325469915 Ry :2S 002: 2S -108.457592350 Ry :2PP002: 2P* -96.814182857 Ry :2P 002: 2P -94.126893364 Ry :3S 002: 3S -13.214191857 Ry :3PP002: 3P* -9.303132619 Ry :3P 002: 3P -8.934072011 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.679 0.000 0.000 58.679 :1S 003: 1S -75.265942716 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840188 0.000000 14883.122425 14888.962612 :RTO002: 2 39.079016 0.000000 34991.584799 35030.663815 :RTO003: 3 50.243314 0.000000 823.004803 873.248117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479093 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0002588 for atom 1 spin 1) 0.0001148 :BIG check (qbig,qrms,qtot) 0.863D-04 0.110D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000264 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000695 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.8759 Expected 0.0387 Next 0.0395 All 0.8770 :INFO : Bounds 0.153D+00 0.200D+00 0.253D+01 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 4.816 RED 0.876 PRED 0.039 NEXT 0.040 :INFO : DMIXM and Projections 0.153D+00 0.395D-01 :DIRP : |BROYD|= 0.509D-04 |PRATT|= 0.879D-04 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.532D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.107 0.000 0.000 -118.107 partial forces :FOR003: 3.ATOM 97.777 0.000 0.000 -97.777 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.107 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.777 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.777000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.19605 *10**21 V / m**2 V20 TOT/SRF= 0.16978 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09802 0.00000 0.00000 -0.09802 0.00000 0.00000 0.00000 -0.09802 0.00000 0.00000 -0.09802 0.00000 0.00000 0.00000 0.19605 0.00000 0.00000 0.19605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73258 *10**21 V / m**2 V20 TOT/SRF= -1.50046 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86629 0.00000 0.00000 0.86629 0.00000 0.00000 0.00000 0.86629 0.00000 0.00000 0.86629 0.00000 0.00000 0.00000 -1.73258 0.00000 0.00000 -1.73258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51253 *10**21 V / m**2 V20 TOT/SRF= -0.44386 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 -0.51253 0.00000 0.00000 -0.51253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.916 0.000 0.000 -544.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.455 0.000 0.000 -156.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :DEN : DENSITY INTEGRALS = -6269.126732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31624 -0.56202 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5974078 -3.5974078 -3.5922062 -3.5922062 -3.5872159 :EIG00006: -3.5860818 -3.4737933 -3.4735122 -2.2206939 -2.2205790 :EIG00011: -2.2199844 -2.2199631 -2.2199430 -2.2199430 -2.2198527 :EIG00016: -2.2198527 -2.2189579 -2.2189197 -1.4115954 -1.4115954 :EIG00021: -1.4103644 -1.4100079 -1.4100079 -1.4087213 -0.5270569 :EIG00026: -0.4353841 -0.0143646 0.0530719 0.0976519 0.0976519 :EIG00031: 0.1385072 0.1764755 0.1764755 0.2457244 0.2477066 :EIG00036: 0.2866283 0.3133792 0.3133792 0.3297019 0.4280822 :EIG00041: 0.4752804 0.5162815 0.5162815 0.6300002 0.6610838 :EIG00046: 0.7265541 0.7983202 0.7983202 0.8242796 0.9734619 :EIG00051: 1.0542289 1.1097679 1.1259308 1.1259308 1.1567187 :EIG00056: 1.1567187 1.2009901 1.2391448 1.2898719 1.4046389 :EIG00061: 1.4046389 1.4630303 1.4630303 1.4714154 1.5007337 :EIG00066: 1.5787288 1.5993823 1.6442079 1.6442079 1.7027548 :EIG00071: 1.7306023 1.8856635 1.9289824 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083756 0.136402 2.00000000 :BAN00031: 31 0.107242 0.179202 2.00000000 :BAN00032: 32 0.126069 0.179202 2.00000000 :BAN00033: 33 0.158733 0.211950 2.00000000 :BAN00034: 34 0.182400 0.246979 2.00000000 :BAN00035: 35 0.188108 0.283960 2.00000000 :BAN00036: 36 0.189270 0.286634 2.00000000 :BAN00037: 37 0.238295 0.315182 1.92243469 :BAN00038: 38 0.238295 0.315619 1.89226843 :BAN00039: 39 0.268009 0.406181 0.10464182 :BAN00040: 40 0.268196 0.429806 0.08066851 :BAN00041: 41 0.351448 0.512855 0.00000000 :BAN00042: 42 0.351448 0.516282 0.00000000 :BAN00043: 43 0.515077 0.681185 0.00000000 :BAN00044: 44 0.538898 0.751355 0.00000000 :BAN00045: 45 0.615206 0.784016 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2152 0.0277 2.1324 4.3183 0.0000 1.3401 1.2591 1.2031 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1460 0.2254 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.249227 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2118 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.731066 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.491022 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.991903931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492719860 Ry :2S 001: 2S -59.416407236 Ry :2PP001: 2P* -51.118670731 Ry :2P 001: 2P -50.201243567 Ry :3S 001: 3S -6.085731130 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.827 0.000 0.000 426.827 :1S 002: 1S -860.325472323 Ry :2S 002: 2S -108.457594449 Ry :2PP002: 2P* -96.814185021 Ry :2P 002: 2P -94.126895520 Ry :3S 002: 3S -13.214193023 Ry :3PP002: 3P* -9.303133777 Ry :3P 002: 3P -8.934073153 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265940315 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840192 0.000000 14883.122427 14888.962619 :RTO002: 2 39.079033 0.000000 34991.584822 35030.663855 :RTO003: 3 50.243296 0.000000 823.004792 873.248088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0002336 for atom 1 spin 1) 0.0001043 :BIG check (qbig,qrms,qtot) 0.779D-04 0.991D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000246 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000635 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9234 Expected 0.0395 Next 0.2161 All 0.9133 :INFO : Bounds 0.168D+00 0.200D+00 0.463D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 4.900 RED 0.923 PRED 0.040 NEXT 0.216 :INFO : DMIXM and Projections 0.168D+00 0.216D+00 :DIRP : |BROYD|= 0.515D-03 |PRATT|= 0.914D-04 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.182D-02 |PRATT|= 0.533D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.089 0.000 0.000 -118.089 partial forces :FOR003: 3.ATOM 97.778 0.000 0.000 -97.778 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.778 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.778000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20352 *10**21 V / m**2 V20 TOT/SRF= 0.17625 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10176 0.00000 0.00000 -0.10176 0.00000 0.00000 0.00000 -0.10176 0.00000 0.00000 -0.10176 0.00000 0.00000 0.00000 0.20352 0.00000 0.00000 0.20352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73557 *10**21 V / m**2 V20 TOT/SRF= -1.50304 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86778 0.00000 0.00000 0.86778 0.00000 0.00000 0.00000 0.86778 0.00000 0.00000 0.86778 0.00000 0.00000 0.00000 -1.73557 0.00000 0.00000 -1.73557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44321 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.679 0.000 0.000 -544.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.427 0.000 0.000 -156.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :DEN : DENSITY INTEGRALS = -6269.127263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39353 v5,v5c,v5x -1.31622 -0.56200 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973644 -3.5973644 -3.5921625 -3.5921625 -3.5872097 :EIG00006: -3.5860755 -3.4737874 -3.4735063 -2.2207084 -2.2205934 :EIG00011: -2.2199989 -2.2199775 -2.2199575 -2.2199575 -2.2198672 :EIG00016: -2.2198672 -2.2189724 -2.2189343 -1.4115887 -1.4115887 :EIG00021: -1.4103598 -1.4100012 -1.4100012 -1.4087167 -0.5270619 :EIG00026: -0.4353892 -0.0143651 0.0530860 0.0976592 0.0976592 :EIG00031: 0.1385420 0.1764794 0.1764794 0.2457339 0.2477148 :EIG00036: 0.2866678 0.3133892 0.3133892 0.3297479 0.4280850 :EIG00041: 0.4752791 0.5162866 0.5162866 0.6300099 0.6610850 :EIG00046: 0.7265505 0.7983221 0.7983221 0.8242773 0.9734647 :EIG00051: 1.0542314 1.1097671 1.1259295 1.1259295 1.1567201 :EIG00056: 1.1567201 1.2009928 1.2391413 1.2898721 1.4046398 :EIG00061: 1.4046398 1.4630288 1.4630288 1.4714151 1.5007303 :EIG00066: 1.5787371 1.5993773 1.6442115 1.6442115 1.7027584 :EIG00071: 1.7306010 1.8856613 1.9289816 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136408 2.00000000 :BAN00031: 31 0.107251 0.179199 2.00000000 :BAN00032: 32 0.126082 0.179199 2.00000000 :BAN00033: 33 0.158742 0.211978 2.00000000 :BAN00034: 34 0.182416 0.246990 2.00000000 :BAN00035: 35 0.188115 0.283967 2.00000000 :BAN00036: 36 0.189286 0.286674 2.00000000 :BAN00037: 37 0.238309 0.315192 1.92244166 :BAN00038: 38 0.238309 0.315629 1.89225366 :BAN00039: 39 0.268033 0.406190 0.10464153 :BAN00040: 40 0.268213 0.429812 0.08066315 :BAN00041: 41 0.351474 0.512860 0.00000000 :BAN00042: 42 0.351474 0.516287 0.00000000 :BAN00043: 43 0.515075 0.681185 0.00000000 :BAN00044: 44 0.538901 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2150 0.0277 2.1324 4.3183 0.0000 1.3402 1.2590 1.2030 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1458 0.2254 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238175 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.731628 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.491001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.991451342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8625095626 = 26.1264211975 sum_i Sigma_oo(i)*n(i)/2= 81.6213285985 *n/2= 81.5948518189 :EORB -0.695641541878 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492697109 Ry :2S 001: 2S -59.416368292 Ry :2PP001: 2P* -51.118633638 Ry :2P 001: 2P -50.201206308 Ry :3S 001: 3S -6.085698322 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.712 0.000 0.000 426.712 :1S 002: 1S -860.325500990 Ry :2S 002: 2S -108.457619362 Ry :2PP002: 2P* -96.814210680 Ry :2P 002: 2P -94.126921092 Ry :3S 002: 3S -13.214208027 Ry :3PP002: 3P* -9.303148718 Ry :3P 002: 3P -8.934087918 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.265927786 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840196 0.000000 14883.122125 14888.962321 :RTO002: 2 39.079270 0.000000 34991.585048 35030.664319 :RTO003: 3 50.243214 0.000000 823.004780 873.247994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0000316 for atom 1 spin 1) 0.0000198 :BIG check (qbig,qrms,qtot) 0.105D-04 0.152D-04 0.198D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000089 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.3324 Expected 0.2161 Next 0.9476 All 0.1557 :INFO : Bounds 0.335D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 0.332 PRED 0.216 NEXT 0.948 :INFO : DMIXM and Projections 0.106D+00 0.948D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.237D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.521D-04 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888130 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.967 0.000 0.000 -117.967 partial forces :FOR003: 3.ATOM 97.774 0.000 0.000 -97.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.967 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.774000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20356 *10**21 V / m**2 V20 TOT/SRF= 0.17629 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10178 0.00000 0.00000 -0.10178 0.00000 0.00000 0.00000 -0.10178 0.00000 0.00000 -0.10178 0.00000 0.00000 0.00000 0.20356 0.00000 0.00000 0.20356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73620 *10**21 V / m**2 V20 TOT/SRF= -1.50359 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86810 0.00000 0.00000 0.86810 0.00000 0.00000 0.00000 0.86810 0.00000 0.00000 0.86810 0.00000 0.00000 0.00000 -1.73620 0.00000 0.00000 -1.73620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.771 0.000 0.000 -544.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.416 0.000 0.000 -156.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274550E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274550E-01 :DEN : DENSITY INTEGRALS = -6269.127401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973630 -3.5973630 -3.5921611 -3.5921611 -3.5872102 :EIG00006: -3.5860760 -3.4737889 -3.4735077 -2.2207070 -2.2205921 :EIG00011: -2.2199975 -2.2199762 -2.2199558 -2.2199558 -2.2198656 :EIG00016: -2.2198656 -2.2189707 -2.2189325 -1.4115901 -1.4115901 :EIG00021: -1.4103612 -1.4100027 -1.4100027 -1.4087181 -0.5270621 :EIG00026: -0.4353894 -0.0143648 0.0530866 0.0976592 0.0976592 :EIG00031: 0.1385433 0.1764794 0.1764794 0.2457337 0.2477148 :EIG00036: 0.2866691 0.3133893 0.3133893 0.3297495 0.4280856 :EIG00041: 0.4752790 0.5162867 0.5162867 0.6300099 0.6610847 :EIG00046: 0.7265501 0.7983224 0.7983224 0.8242767 0.9734646 :EIG00051: 1.0542313 1.1097675 1.1259292 1.1259292 1.1567200 :EIG00056: 1.1567200 1.2009929 1.2391410 1.2898729 1.4046401 :EIG00061: 1.4046401 1.4630283 1.4630283 1.4714151 1.5007293 :EIG00066: 1.5787374 1.5993764 1.6442115 1.6442115 1.7027581 :EIG00071: 1.7306010 1.8856606 1.9289817 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136408 2.00000000 :BAN00031: 31 0.107251 0.179199 2.00000000 :BAN00032: 32 0.126082 0.179199 2.00000000 :BAN00033: 33 0.158742 0.211979 2.00000000 :BAN00034: 34 0.182416 0.246990 2.00000000 :BAN00035: 35 0.188115 0.283967 2.00000000 :BAN00036: 36 0.189286 0.286675 2.00000000 :BAN00037: 37 0.238309 0.315192 1.92244242 :BAN00038: 38 0.238309 0.315629 1.89225336 :BAN00039: 39 0.268034 0.406191 0.10464172 :BAN00040: 40 0.268214 0.429812 0.08066250 :BAN00041: 41 0.351475 0.512860 0.00000000 :BAN00042: 42 0.351475 0.516287 0.00000000 :BAN00043: 43 0.515075 0.681185 0.00000000 :BAN00044: 44 0.538901 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.229417 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.731075 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489675 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.991032405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492695795 Ry :2S 001: 2S -59.416367648 Ry :2PP001: 2P* -51.118632909 Ry :2P 001: 2P -50.201205586 Ry :3S 001: 3S -6.085697572 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.762 0.000 0.000 426.762 :1S 002: 1S -860.325496446 Ry :2S 002: 2S -108.457615548 Ry :2PP002: 2P* -96.814206723 Ry :2P 002: 2P -94.126917154 Ry :3S 002: 3S -13.214206339 Ry :3PP002: 3P* -9.303147055 Ry :3P 002: 3P -8.934086297 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.651 0.000 0.000 58.651 :1S 003: 1S -75.265930552 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839893 0.000000 14883.121999 14888.961893 :RTO002: 2 39.080564 0.000000 34991.584976 35030.665540 :RTO003: 3 50.243230 0.000000 823.004802 873.248032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0003765 for atom 1 spin 1) 0.0001473 :BIG check (qbig,qrms,qtot) 0.125D-03 0.155D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000724 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001725 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 14.4512 Expected 0.9476 Next 0.0510 All 17.4928 :INFO : Bounds 0.528D-01 0.200D+00 0.196D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 14.451 PRED 0.948 NEXT 0.051 :INFO : DMIXM and Projections 0.528D-01 0.510D-01 :DIRP : |BROYD|= 0.767D-04 |PRATT|= 0.776D-04 ANGLE= 114.5 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.455D-03 ANGLE= 133.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.009 0.000 0.000 -118.009 partial forces :FOR003: 3.ATOM 97.765 0.000 0.000 -97.765 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.009 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.765 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.765000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20414 *10**21 V / m**2 V20 TOT/SRF= 0.17679 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10207 0.00000 0.00000 -0.10207 0.00000 0.00000 0.00000 -0.10207 0.00000 0.00000 -0.10207 0.00000 0.00000 0.00000 0.20414 0.00000 0.00000 0.20414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73537 *10**21 V / m**2 V20 TOT/SRF= -1.50287 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86768 0.00000 0.00000 0.86768 0.00000 0.00000 0.00000 0.86768 0.00000 0.00000 0.86768 0.00000 0.00000 0.00000 -1.73537 0.00000 0.00000 -1.73537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51191 *10**21 V / m**2 V20 TOT/SRF= -0.44332 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.704 0.000 0.000 -544.704 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.415 0.000 0.000 -156.415 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :DEN : DENSITY INTEGRALS = -6269.127334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41205 -0.39353 v5,v5c,v5x -1.31622 -0.56200 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63655 -0.60171 v5,v5c,v5x 0.03483 0.63655 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973644 -3.5973644 -3.5921625 -3.5921625 -3.5872106 :EIG00006: -3.5860764 -3.4737872 -3.4735061 -2.2207069 -2.2205920 :EIG00011: -2.2199974 -2.2199760 -2.2199560 -2.2199560 -2.2198657 :EIG00016: -2.2198657 -2.2189710 -2.2189328 -1.4115885 -1.4115885 :EIG00021: -1.4103594 -1.4100010 -1.4100010 -1.4087163 -0.5270618 :EIG00026: -0.4353892 -0.0143646 0.0530864 0.0976589 0.0976589 :EIG00031: 0.1385423 0.1764792 0.1764792 0.2457335 0.2477147 :EIG00036: 0.2866680 0.3133889 0.3133889 0.3297481 0.4280853 :EIG00041: 0.4752798 0.5162864 0.5162864 0.6300099 0.6610854 :EIG00046: 0.7265507 0.7983226 0.7983226 0.8242774 0.9734662 :EIG00051: 1.0542318 1.1097677 1.1259295 1.1259295 1.1567207 :EIG00056: 1.1567207 1.2009927 1.2391411 1.2898724 1.4046398 :EIG00061: 1.4046398 1.4630287 1.4630287 1.4714158 1.5007300 :EIG00066: 1.5787374 1.5993770 1.6442121 1.6442121 1.7027595 :EIG00071: 1.7306014 1.8856616 1.9289816 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136408 2.00000000 :BAN00031: 31 0.107251 0.179200 2.00000000 :BAN00032: 32 0.126082 0.179200 2.00000000 :BAN00033: 33 0.158742 0.211978 2.00000000 :BAN00034: 34 0.182416 0.246990 2.00000000 :BAN00035: 35 0.188115 0.283967 2.00000000 :BAN00036: 36 0.189286 0.286674 2.00000000 :BAN00037: 37 0.238309 0.315192 1.92244226 :BAN00038: 38 0.238309 0.315629 1.89225399 :BAN00039: 39 0.268033 0.406190 0.10464151 :BAN00040: 40 0.268213 0.429812 0.08066224 :BAN00041: 41 0.351474 0.512860 0.00000000 :BAN00042: 42 0.351474 0.516286 0.00000000 :BAN00043: 43 0.515076 0.681186 0.00000000 :BAN00044: 44 0.538902 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1461 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.229726 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.731112 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489682 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.991025533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492701853 Ry :2S 001: 2S -59.416371626 Ry :2PP001: 2P* -51.118637179 Ry :2P 001: 2P -50.201209831 Ry :3S 001: 3S -6.085698705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.714 0.000 0.000 426.714 :1S 002: 1S -860.325495714 Ry :2S 002: 2S -108.457615240 Ry :2PP002: 2P* -96.814206344 Ry :2P 002: 2P -94.126916782 Ry :3S 002: 3S -13.214206446 Ry :3PP002: 3P* -9.303147148 Ry :3P 002: 3P -8.934086390 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.265927199 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839890 0.000000 14883.122249 14888.962139 :RTO002: 2 39.080559 0.000000 34991.584992 35030.665551 :RTO003: 3 50.243204 0.000000 823.004772 873.247976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0003803 for atom 1 spin 1) 0.0001505 :BIG check (qbig,qrms,qtot) 0.127D-03 0.157D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000740 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001764 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0224 Expected 0.0510 Next 0.0140 All 1.0226 :INFO : Bounds 0.516D-01 0.200D+00 0.714D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.552 RED 1.022 PRED 0.051 NEXT 0.014 :INFO : DMIXM and Projections 0.516D-01 0.140D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.785D-04 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.456D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.990 0.000 0.000 -117.990 partial forces :FOR003: 3.ATOM 97.762 0.000 0.000 -97.762 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.762 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.762000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20285 *10**21 V / m**2 V20 TOT/SRF= 0.17568 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10143 0.00000 0.00000 -0.10143 0.00000 0.00000 0.00000 -0.10143 0.00000 0.00000 -0.10143 0.00000 0.00000 0.00000 0.20285 0.00000 0.00000 0.20285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73679 *10**21 V / m**2 V20 TOT/SRF= -1.50411 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86840 0.00000 0.00000 0.86840 0.00000 0.00000 0.00000 0.86840 0.00000 0.00000 0.86840 0.00000 0.00000 0.00000 -1.73679 0.00000 0.00000 -1.73679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51208 *10**21 V / m**2 V20 TOT/SRF= -0.44348 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 -0.51208 0.00000 0.00000 -0.51208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.985 0.000 0.000 -544.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.388 0.000 0.000 -156.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176842E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901280E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901280E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274572E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274572E-01 :DEN : DENSITY INTEGRALS = -6269.127822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973628 -3.5973628 -3.5921609 -3.5921609 -3.5872082 :EIG00006: -3.5860740 -3.4737945 -3.4735134 -2.2206999 -2.2205850 :EIG00011: -2.2199905 -2.2199691 -2.2199484 -2.2199484 -2.2198581 :EIG00016: -2.2198581 -2.2189631 -2.2189249 -1.4115960 -1.4115960 :EIG00021: -1.4103667 -1.4100086 -1.4100086 -1.4087236 -0.5270615 :EIG00026: -0.4353882 -0.0143634 0.0530866 0.0976600 0.0976600 :EIG00031: 0.1385432 0.1764800 0.1764800 0.2457352 0.2477166 :EIG00036: 0.2866690 0.3133901 0.3133901 0.3297496 0.4280874 :EIG00041: 0.4752801 0.5162880 0.5162880 0.6300092 0.6610857 :EIG00046: 0.7265509 0.7983234 0.7983234 0.8242763 0.9734661 :EIG00051: 1.0542313 1.1097694 1.1259287 1.1259287 1.1567208 :EIG00056: 1.1567208 1.2009933 1.2391412 1.2898746 1.4046415 :EIG00061: 1.4046415 1.4630276 1.4630276 1.4714165 1.5007272 :EIG00066: 1.5787378 1.5993751 1.6442114 1.6442114 1.7027591 :EIG00071: 1.7306014 1.8856594 1.9289821 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136408 2.00000000 :BAN00031: 31 0.107252 0.179200 2.00000000 :BAN00032: 32 0.126083 0.179200 2.00000000 :BAN00033: 33 0.158742 0.211980 2.00000000 :BAN00034: 34 0.182416 0.246991 2.00000000 :BAN00035: 35 0.188116 0.283969 2.00000000 :BAN00036: 36 0.189287 0.286675 2.00000000 :BAN00037: 37 0.238310 0.315193 1.92244431 :BAN00038: 38 0.238310 0.315630 1.89225715 :BAN00039: 39 0.268034 0.406192 0.10464398 :BAN00040: 40 0.268215 0.429814 0.08066488 :BAN00041: 41 0.351476 0.512861 0.00000000 :BAN00042: 42 0.351476 0.516288 0.00000000 :BAN00043: 43 0.515076 0.681186 0.00000000 :BAN00044: 44 0.538902 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.229937 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730884 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489685 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990945778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492698086 Ry :2S 001: 2S -59.416369826 Ry :2PP001: 2P* -51.118635117 Ry :2P 001: 2P -50.201207793 Ry :3S 001: 3S -6.085696809 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.866 0.000 0.000 426.866 :1S 002: 1S -860.325479504 Ry :2S 002: 2S -108.457601283 Ry :2PP002: 2P* -96.814191962 Ry :2P 002: 2P -94.126902456 Ry :3S 002: 3S -13.214198504 Ry :3PP002: 3P* -9.303139284 Ry :3P 002: 3P -8.934078647 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.648 0.000 0.000 58.648 :1S 003: 1S -75.265942965 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839891 0.000000 14883.121977 14888.961869 :RTO002: 2 39.080517 0.000000 34991.584789 35030.665305 :RTO003: 3 50.243325 0.000000 823.004834 873.248159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0003746 for atom 1 spin 1) 0.0001452 :BIG check (qbig,qrms,qtot) 0.125D-03 0.154D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001728 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9811 Expected 0.0140 Next 0.0127 All 0.9795 :INFO : Bounds 0.527D-01 0.200D+00 0.786D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.607 RED 0.981 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.527D-01 0.127D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.797D-04 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.494D-04 |PRATT|= 0.456D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.119 0.000 0.000 -118.119 partial forces :FOR003: 3.ATOM 97.740 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.119 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.740000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20271 *10**21 V / m**2 V20 TOT/SRF= 0.17555 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10136 0.00000 0.00000 -0.10136 0.00000 0.00000 0.00000 -0.10136 0.00000 0.00000 -0.10136 0.00000 0.00000 0.00000 0.20271 0.00000 0.00000 0.20271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73688 *10**21 V / m**2 V20 TOT/SRF= -1.50419 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86844 0.00000 0.00000 0.86844 0.00000 0.00000 0.00000 0.86844 0.00000 0.00000 0.86844 0.00000 0.00000 0.00000 -1.73688 0.00000 0.00000 -1.73688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51213 *10**21 V / m**2 V20 TOT/SRF= -0.44352 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25606 0.00000 0.00000 0.25606 0.00000 0.00000 0.00000 0.25606 0.00000 0.00000 0.25606 0.00000 0.00000 0.00000 -0.51213 0.00000 0.00000 -0.51213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.009 0.000 0.000 -545.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.386 0.000 0.000 -156.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274575E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274575E-01 :DEN : DENSITY INTEGRALS = -6269.127909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973624 -3.5973624 -3.5921605 -3.5921605 -3.5872076 :EIG00006: -3.5860734 -3.4737957 -3.4735146 -2.2206986 -2.2205837 :EIG00011: -2.2199892 -2.2199678 -2.2199470 -2.2199470 -2.2198568 :EIG00016: -2.2198568 -2.2189617 -2.2189236 -1.4115973 -1.4115973 :EIG00021: -1.4103678 -1.4100098 -1.4100098 -1.4087248 -0.5270612 :EIG00026: -0.4353878 -0.0143631 0.0530869 0.0976605 0.0976605 :EIG00031: 0.1385435 0.1764804 0.1764804 0.2457357 0.2477170 :EIG00036: 0.2866693 0.3133905 0.3133905 0.3297499 0.4280878 :EIG00041: 0.4752802 0.5162884 0.5162884 0.6300092 0.6610859 :EIG00046: 0.7265511 0.7983235 0.7983235 0.8242763 0.9734662 :EIG00051: 1.0542312 1.1097697 1.1259288 1.1259288 1.1567209 :EIG00056: 1.1567209 1.2009934 1.2391414 1.2898748 1.4046417 :EIG00061: 1.4046417 1.4630275 1.4630275 1.4714167 1.5007270 :EIG00066: 1.5787379 1.5993750 1.6442112 1.6442112 1.7027592 :EIG00071: 1.7306014 1.8856593 1.9289822 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136408 2.00000000 :BAN00031: 31 0.107252 0.179201 2.00000000 :BAN00032: 32 0.126083 0.179201 2.00000000 :BAN00033: 33 0.158743 0.211980 2.00000000 :BAN00034: 34 0.182417 0.246992 2.00000000 :BAN00035: 35 0.188116 0.283970 2.00000000 :BAN00036: 36 0.189288 0.286675 2.00000000 :BAN00037: 37 0.238311 0.315193 1.92244289 :BAN00038: 38 0.238311 0.315630 1.89225538 :BAN00039: 39 0.268034 0.406192 0.10464260 :BAN00040: 40 0.268215 0.429814 0.08066420 :BAN00041: 41 0.351476 0.512862 0.00000000 :BAN00042: 42 0.351476 0.516288 0.00000000 :BAN00043: 43 0.515077 0.681186 0.00000000 :BAN00044: 44 0.538902 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230017 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730850 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489687 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990922774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492697629 Ry :2S 001: 2S -59.416369571 Ry :2PP001: 2P* -51.118634835 Ry :2P 001: 2P -50.201207513 Ry :3S 001: 3S -6.085696364 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.876 0.000 0.000 426.876 :1S 002: 1S -860.325477071 Ry :2S 002: 2S -108.457599201 Ry :2PP002: 2P* -96.814189819 Ry :2P 002: 2P -94.126900320 Ry :3S 002: 3S -13.214197107 Ry :3PP002: 3P* -9.303137895 Ry :3P 002: 3P -8.934077271 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.647 0.000 0.000 58.647 :1S 003: 1S -75.265945290 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839891 0.000000 14883.121969 14888.961860 :RTO002: 2 39.080504 0.000000 34991.584767 35030.665272 :RTO003: 3 50.243344 0.000000 823.004840 873.248184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478675 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0003736 for atom 1 spin 1) 0.0001449 :BIG check (qbig,qrms,qtot) 0.125D-03 0.154D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000724 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001721 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9961 Expected 0.0127 Next 0.0096 All 0.9959 :INFO : Bounds 0.529D-01 0.200D+00 0.104D+02 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.675 RED 0.996 PRED 0.013 NEXT 0.010 :INFO : DMIXM and Projections 0.529D-01 0.963D-02 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.809D-04 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.456D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809027 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479105 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.133 0.000 0.000 -118.133 partial forces :FOR003: 3.ATOM 97.739 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.739000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20251 *10**21 V / m**2 V20 TOT/SRF= 0.17538 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10126 0.00000 0.00000 -0.10126 0.00000 0.00000 0.00000 -0.10126 0.00000 0.00000 -0.10126 0.00000 0.00000 0.00000 0.20251 0.00000 0.00000 0.20251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73687 *10**21 V / m**2 V20 TOT/SRF= -1.50417 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86844 0.00000 0.00000 0.86844 0.00000 0.00000 0.00000 0.86844 0.00000 0.00000 0.86844 0.00000 0.00000 0.00000 -1.73687 0.00000 0.00000 -1.73687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51218 *10**21 V / m**2 V20 TOT/SRF= -0.44356 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25609 0.00000 0.00000 0.25609 0.00000 0.00000 0.00000 0.25609 0.00000 0.00000 0.25609 0.00000 0.00000 0.00000 -0.51218 0.00000 0.00000 -0.51218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.998 0.000 0.000 -544.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.390 0.000 0.000 -156.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274574E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274574E-01 :DEN : DENSITY INTEGRALS = -6269.128036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973608 -3.5973608 -3.5921590 -3.5921590 -3.5872059 :EIG00006: -3.5860717 -3.4737960 -3.4735149 -2.2206979 -2.2205829 :EIG00011: -2.2199885 -2.2199671 -2.2199464 -2.2199464 -2.2198561 :EIG00016: -2.2198561 -2.2189610 -2.2189229 -1.4115976 -1.4115976 :EIG00021: -1.4103681 -1.4100102 -1.4100102 -1.4087250 -0.5270606 :EIG00026: -0.4353871 -0.0143628 0.0530876 0.0976616 0.0976616 :EIG00031: 0.1385446 0.1764813 0.1764813 0.2457368 0.2477179 :EIG00036: 0.2866706 0.3133916 0.3133916 0.3297513 0.4280883 :EIG00041: 0.4752804 0.5162894 0.5162894 0.6300098 0.6610863 :EIG00046: 0.7265514 0.7983236 0.7983236 0.8242764 0.9734661 :EIG00051: 1.0542312 1.1097699 1.1259292 1.1259292 1.1567210 :EIG00056: 1.1567210 1.2009937 1.2391418 1.2898748 1.4046421 :EIG00061: 1.4046421 1.4630277 1.4630277 1.4714170 1.5007271 :EIG00066: 1.5787382 1.5993751 1.6442111 1.6442111 1.7027592 :EIG00071: 1.7306015 1.8856592 1.9289825 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136409 2.00000000 :BAN00031: 31 0.107253 0.179201 2.00000000 :BAN00032: 32 0.126084 0.179201 2.00000000 :BAN00033: 33 0.158743 0.211981 2.00000000 :BAN00034: 34 0.182418 0.246993 2.00000000 :BAN00035: 35 0.188117 0.283971 2.00000000 :BAN00036: 36 0.189289 0.286677 2.00000000 :BAN00037: 37 0.238312 0.315195 1.92243960 :BAN00038: 38 0.238312 0.315631 1.89225097 :BAN00039: 39 0.268035 0.406193 0.10463950 :BAN00040: 40 0.268217 0.429815 0.08066288 :BAN00041: 41 0.351477 0.512863 0.00000000 :BAN00042: 42 0.351477 0.516289 0.00000000 :BAN00043: 43 0.515077 0.681186 0.00000000 :BAN00044: 44 0.538902 0.751353 0.00000000 :BAN00045: 45 0.615210 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230093 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730851 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489693 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990868543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492694410 Ry :2S 001: 2S -59.416366902 Ry :2PP001: 2P* -51.118632072 Ry :2P 001: 2P -50.201204760 Ry :3S 001: 3S -6.085694696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.861 0.000 0.000 426.861 :1S 002: 1S -860.325477135 Ry :2S 002: 2S -108.457599271 Ry :2PP002: 2P* -96.814189909 Ry :2P 002: 2P -94.126900407 Ry :3S 002: 3S -13.214196423 Ry :3PP002: 3P* -9.303137205 Ry :3P 002: 3P -8.934076565 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.648 0.000 0.000 58.648 :1S 003: 1S -75.265945076 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839889 0.000000 14883.121970 14888.961859 :RTO002: 2 39.080489 0.000000 34991.584785 35030.665274 :RTO003: 3 50.243349 0.000000 823.004840 873.248188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809027 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479105 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0003656 for atom 1 spin 1) 0.0001418 :BIG check (qbig,qrms,qtot) 0.122D-03 0.151D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000709 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001685 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9795 Expected 0.0096 Next 0.0079 All 0.9794 :INFO : Bounds 0.540D-01 0.200D+00 0.126D+02 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.679 RED 0.979 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.540D-01 0.794D-02 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.810D-04 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.456D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5809002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067662 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.137 0.000 0.000 -118.137 partial forces :FOR003: 3.ATOM 97.742 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.137 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.137000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.742000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.20216 *10**21 V / m**2 V20 TOT/SRF= 0.17507 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10108 0.00000 0.00000 -0.10108 0.00000 0.00000 0.00000 -0.10108 0.00000 0.00000 -0.10108 0.00000 0.00000 0.00000 0.20216 0.00000 0.00000 0.20216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73694 *10**21 V / m**2 V20 TOT/SRF= -1.50423 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 -1.73694 0.00000 0.00000 -1.73694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51220 *10**21 V / m**2 V20 TOT/SRF= -0.44358 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 -0.51220 0.00000 0.00000 -0.51220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.022 0.000 0.000 -545.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.388 0.000 0.000 -156.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274565E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274565E-01 :DEN : DENSITY INTEGRALS = -6269.128107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973604 -3.5973604 -3.5921585 -3.5921585 -3.5872047 :EIG00006: -3.5860705 -3.4737953 -3.4735142 -2.2206978 -2.2205829 :EIG00011: -2.2199884 -2.2199671 -2.2199463 -2.2199463 -2.2198560 :EIG00016: -2.2198560 -2.2189610 -2.2189228 -1.4115969 -1.4115969 :EIG00021: -1.4103674 -1.4100095 -1.4100095 -1.4087243 -0.5270607 :EIG00026: -0.4353871 -0.0143627 0.0530874 0.0976619 0.0976619 :EIG00031: 0.1385446 0.1764815 0.1764815 0.2457374 0.2477185 :EIG00036: 0.2866707 0.3133921 0.3133921 0.3297515 0.4280885 :EIG00041: 0.4752804 0.5162899 0.5162899 0.6300097 0.6610864 :EIG00046: 0.7265515 0.7983237 0.7983237 0.8242763 0.9734661 :EIG00051: 1.0542312 1.1097701 1.1259290 1.1259290 1.1567210 :EIG00056: 1.1567210 1.2009939 1.2391418 1.2898753 1.4046425 :EIG00061: 1.4046425 1.4630277 1.4630277 1.4714172 1.5007266 :EIG00066: 1.5787383 1.5993749 1.6442113 1.6442113 1.7027591 :EIG00071: 1.7306015 1.8856589 1.9289826 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136409 2.00000000 :BAN00031: 31 0.107253 0.179201 2.00000000 :BAN00032: 32 0.126084 0.179201 2.00000000 :BAN00033: 33 0.158744 0.211982 2.00000000 :BAN00034: 34 0.182418 0.246994 2.00000000 :BAN00035: 35 0.188117 0.283972 2.00000000 :BAN00036: 36 0.189289 0.286677 2.00000000 :BAN00037: 37 0.238313 0.315195 1.92243829 :BAN00038: 38 0.238313 0.315632 1.89224959 :BAN00039: 39 0.268035 0.406194 0.10463811 :BAN00040: 40 0.268218 0.429815 0.08066286 :BAN00041: 41 0.351478 0.512863 0.00000000 :BAN00042: 42 0.351478 0.516290 0.00000000 :BAN00043: 43 0.515077 0.681187 0.00000000 :BAN00044: 44 0.538902 0.751353 0.00000000 :BAN00045: 45 0.615211 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230310 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730852 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489693 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990842751 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492692025 Ry :2S 001: 2S -59.416365002 Ry :2PP001: 2P* -51.118630087 Ry :2P 001: 2P -50.201202783 Ry :3S 001: 3S -6.085693915 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.869 0.000 0.000 426.869 :1S 002: 1S -860.325477389 Ry :2S 002: 2S -108.457599563 Ry :2PP002: 2P* -96.814190205 Ry :2P 002: 2P -94.126900702 Ry :3S 002: 3S -13.214196382 Ry :3PP002: 3P* -9.303137161 Ry :3P 002: 3P -8.934076513 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.647 0.000 0.000 58.647 :1S 003: 1S -75.265943365 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839893 0.000000 14883.121953 14888.961846 :RTO002: 2 39.080489 0.000000 34991.584791 35030.665280 :RTO003: 3 50.243337 0.000000 823.004840 873.248177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5809002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067662 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0003598 for atom 1 spin 1) 0.0001396 :BIG check (qbig,qrms,qtot) 0.120D-03 0.148D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000697 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001656 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9824 Expected 0.0079 Next 0.0104 All 0.9823 :INFO : Bounds 0.550D-01 0.200D+00 0.962D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.658 RED 0.982 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.550D-01 0.104D-01 :DIRP : |BROYD|= 0.203D-04 |PRATT|= 0.807D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.861D-04 |PRATT|= 0.456D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.153 0.000 0.000 -118.153 partial forces :FOR003: 3.ATOM 97.741 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.153 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.741000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.20173 *10**21 V / m**2 V20 TOT/SRF= 0.17470 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10087 0.00000 0.00000 -0.10087 0.00000 0.00000 0.00000 -0.10087 0.00000 0.00000 -0.10087 0.00000 0.00000 0.00000 0.20173 0.00000 0.00000 0.20173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73689 *10**21 V / m**2 V20 TOT/SRF= -1.50419 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86845 0.00000 0.00000 0.86845 0.00000 0.00000 0.00000 0.86845 0.00000 0.00000 0.86845 0.00000 0.00000 0.00000 -1.73689 0.00000 0.00000 -1.73689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51219 *10**21 V / m**2 V20 TOT/SRF= -0.44357 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 -0.51219 0.00000 0.00000 -0.51219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.034 0.000 0.000 -545.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.387 0.000 0.000 -156.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901262E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274560E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274560E-01 :DEN : DENSITY INTEGRALS = -6269.128155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973602 -3.5973602 -3.5921583 -3.5921583 -3.5872031 :EIG00006: -3.5860689 -3.4737951 -3.4735140 -2.2206977 -2.2205827 :EIG00011: -2.2199883 -2.2199669 -2.2199462 -2.2199462 -2.2198560 :EIG00016: -2.2198560 -2.2189609 -2.2189228 -1.4115966 -1.4115966 :EIG00021: -1.4103672 -1.4100092 -1.4100092 -1.4087241 -0.5270609 :EIG00026: -0.4353870 -0.0143628 0.0530870 0.0976623 0.0976623 :EIG00031: 0.1385442 0.1764817 0.1764817 0.2457382 0.2477192 :EIG00036: 0.2866704 0.3133924 0.3133924 0.3297514 0.4280886 :EIG00041: 0.4752805 0.5162904 0.5162904 0.6300096 0.6610867 :EIG00046: 0.7265518 0.7983237 0.7983237 0.8242763 0.9734662 :EIG00051: 1.0542312 1.1097702 1.1259287 1.1259287 1.1567211 :EIG00056: 1.1567211 1.2009942 1.2391420 1.2898757 1.4046429 :EIG00061: 1.4046429 1.4630278 1.4630278 1.4714175 1.5007262 :EIG00066: 1.5787384 1.5993748 1.6442114 1.6442114 1.7027592 :EIG00071: 1.7306015 1.8856587 1.9289827 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083763 0.136409 2.00000000 :BAN00031: 31 0.107254 0.179200 2.00000000 :BAN00032: 32 0.126085 0.179200 2.00000000 :BAN00033: 33 0.158744 0.211982 2.00000000 :BAN00034: 34 0.182418 0.246994 2.00000000 :BAN00035: 35 0.188117 0.283972 2.00000000 :BAN00036: 36 0.189289 0.286676 2.00000000 :BAN00037: 37 0.238313 0.315195 1.92243654 :BAN00038: 38 0.238313 0.315632 1.89224814 :BAN00039: 39 0.268035 0.406194 0.10463635 :BAN00040: 40 0.268218 0.429815 0.08066300 :BAN00041: 41 0.351478 0.512864 0.00000000 :BAN00042: 42 0.351478 0.516290 0.00000000 :BAN00043: 43 0.515077 0.681187 0.00000000 :BAN00044: 44 0.538903 0.751353 0.00000000 :BAN00045: 45 0.615211 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230765 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730896 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489691 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990825987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492690207 Ry :2S 001: 2S -59.416363165 Ry :2PP001: 2P* -51.118628230 Ry :2P 001: 2P -50.201200928 Ry :3S 001: 3S -6.085693187 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.873 0.000 0.000 426.873 :1S 002: 1S -860.325477974 Ry :2S 002: 2S -108.457600047 Ry :2PP002: 2P* -96.814190718 Ry :2P 002: 2P -94.126901210 Ry :3S 002: 3S -13.214196302 Ry :3PP002: 3P* -9.303137078 Ry :3P 002: 3P -8.934076420 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265943194 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839900 0.000000 14883.121965 14888.961865 :RTO002: 2 39.080485 0.000000 34991.584806 35030.665291 :RTO003: 3 50.243335 0.000000 823.004837 873.248171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0003530 for atom 1 spin 1) 0.0001376 :BIG check (qbig,qrms,qtot) 0.118D-03 0.146D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000688 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001634 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.9874 Expected 0.0104 Next 0.0065 All 0.9871 :INFO : Bounds 0.557D-01 0.200D+00 0.154D+02 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.637 RED 0.987 PRED 0.010 NEXT 0.006 :INFO : DMIXM and Projections 0.557D-01 0.648D-02 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.803D-04 ANGLE= 136.6 DEGREES :DIRB : |BROYD|= 0.457D-04 |PRATT|= 0.456D-03 ANGLE= 146.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.161 0.000 0.000 -118.161 partial forces :FOR003: 3.ATOM 97.741 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.741000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.20208 *10**21 V / m**2 V20 TOT/SRF= 0.17501 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10104 0.00000 0.00000 -0.10104 0.00000 0.00000 0.00000 -0.10104 0.00000 0.00000 -0.10104 0.00000 0.00000 0.00000 0.20208 0.00000 0.00000 0.20208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73698 *10**21 V / m**2 V20 TOT/SRF= -1.50427 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86849 0.00000 0.00000 0.86849 0.00000 0.00000 0.00000 0.86849 0.00000 0.00000 0.86849 0.00000 0.00000 0.00000 -1.73698 0.00000 0.00000 -1.73698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51221 *10**21 V / m**2 V20 TOT/SRF= -0.44359 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 -0.51221 0.00000 0.00000 -0.51221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.036 0.000 0.000 -545.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.385 0.000 0.000 -156.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901262E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :DEN : DENSITY INTEGRALS = -6269.128119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973602 -3.5973602 -3.5921583 -3.5921583 -3.5872045 :EIG00006: -3.5860703 -3.4737945 -3.4735134 -2.2206982 -2.2205832 :EIG00011: -2.2199887 -2.2199674 -2.2199466 -2.2199466 -2.2198564 :EIG00016: -2.2198564 -2.2189613 -2.2189231 -1.4115961 -1.4115961 :EIG00021: -1.4103666 -1.4100087 -1.4100087 -1.4087235 -0.5270610 :EIG00026: -0.4353873 -0.0143628 0.0530873 0.0976619 0.0976619 :EIG00031: 0.1385445 0.1764814 0.1764814 0.2457375 0.2477186 :EIG00036: 0.2866708 0.3133921 0.3133921 0.3297517 0.4280886 :EIG00041: 0.4752805 0.5162899 0.5162899 0.6300096 0.6610864 :EIG00046: 0.7265515 0.7983237 0.7983237 0.8242762 0.9734663 :EIG00051: 1.0542312 1.1097701 1.1259288 1.1259288 1.1567211 :EIG00056: 1.1567211 1.2009940 1.2391417 1.2898756 1.4046427 :EIG00061: 1.4046427 1.4630277 1.4630277 1.4714173 1.5007262 :EIG00066: 1.5787384 1.5993747 1.6442115 1.6442115 1.7027591 :EIG00071: 1.7306015 1.8856588 1.9289827 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136409 2.00000000 :BAN00031: 31 0.107253 0.179201 2.00000000 :BAN00032: 32 0.126084 0.179201 2.00000000 :BAN00033: 33 0.158743 0.211982 2.00000000 :BAN00034: 34 0.182418 0.246994 2.00000000 :BAN00035: 35 0.188117 0.283972 2.00000000 :BAN00036: 36 0.189289 0.286677 2.00000000 :BAN00037: 37 0.238313 0.315195 1.92243850 :BAN00038: 38 0.238313 0.315632 1.89224987 :BAN00039: 39 0.268035 0.406194 0.10463812 :BAN00040: 40 0.268218 0.429815 0.08066313 :BAN00041: 41 0.351478 0.512863 0.00000000 :BAN00042: 42 0.351478 0.516290 0.00000000 :BAN00043: 43 0.515077 0.681187 0.00000000 :BAN00044: 44 0.538903 0.751353 0.00000000 :BAN00045: 45 0.615211 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230318 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730865 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489692 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990835736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492691452 Ry :2S 001: 2S -59.416364405 Ry :2PP001: 2P* -51.118629484 Ry :2P 001: 2P -50.201202181 Ry :3S 001: 3S -6.085693658 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.874 0.000 0.000 426.874 :1S 002: 1S -860.325477808 Ry :2S 002: 2S -108.457600002 Ry :2PP002: 2P* -96.814190645 Ry :2P 002: 2P -94.126901141 Ry :3S 002: 3S -13.214196707 Ry :3PP002: 3P* -9.303137484 Ry :3P 002: 3P -8.934076834 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265941742 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839895 0.000000 14883.121949 14888.961844 :RTO002: 2 39.080494 0.000000 34991.584794 35030.665288 :RTO003: 3 50.243325 0.000000 823.004838 873.248163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0003567 for atom 1 spin 1) 0.0001385 :BIG check (qbig,qrms,qtot) 0.119D-03 0.147D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000693 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001645 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0068 Expected 0.0065 Next 0.0060 All 1.0068 :INFO : Bounds 0.553D-01 0.200D+00 0.165D+02 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 1.007 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.553D-01 0.605D-02 :DIRP : |BROYD|= 0.667D-05 |PRATT|= 0.800D-04 ANGLE= 135.4 DEGREES :DIRB : |BROYD|= 0.277D-04 |PRATT|= 0.456D-03 ANGLE= 141.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.162 0.000 0.000 -118.162 partial forces :FOR003: 3.ATOM 97.739 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.162 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.739000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.20216 *10**21 V / m**2 V20 TOT/SRF= 0.17508 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10108 0.00000 0.00000 -0.10108 0.00000 0.00000 0.00000 -0.10108 0.00000 0.00000 -0.10108 0.00000 0.00000 0.00000 0.20216 0.00000 0.00000 0.20216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73701 *10**21 V / m**2 V20 TOT/SRF= -1.50429 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86850 0.00000 0.00000 0.86850 0.00000 0.00000 0.00000 0.86850 0.00000 0.00000 0.86850 0.00000 0.00000 0.00000 -1.73701 0.00000 0.00000 -1.73701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51222 *10**21 V / m**2 V20 TOT/SRF= -0.44359 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 -0.51222 0.00000 0.00000 -0.51222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.037 0.000 0.000 -545.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.384 0.000 0.000 -156.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :DEN : DENSITY INTEGRALS = -6269.128085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41205 -0.39354 v5,v5c,v5x -1.31622 -0.56200 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973603 -3.5973603 -3.5921584 -3.5921584 -3.5872049 :EIG00006: -3.5860708 -3.4737943 -3.4735132 -2.2206985 -2.2205835 :EIG00011: -2.2199891 -2.2199677 -2.2199469 -2.2199469 -2.2198567 :EIG00016: -2.2198567 -2.2189616 -2.2189234 -1.4115958 -1.4115958 :EIG00021: -1.4103664 -1.4100084 -1.4100084 -1.4087233 -0.5270612 :EIG00026: -0.4353874 -0.0143628 0.0530872 0.0976617 0.0976617 :EIG00031: 0.1385445 0.1764812 0.1764812 0.2457372 0.2477184 :EIG00036: 0.2866706 0.3133918 0.3133918 0.3297516 0.4280885 :EIG00041: 0.4752805 0.5162897 0.5162897 0.6300095 0.6610864 :EIG00046: 0.7265514 0.7983238 0.7983238 0.8242761 0.9734664 :EIG00051: 1.0542313 1.1097701 1.1259287 1.1259287 1.1567211 :EIG00056: 1.1567211 1.2009940 1.2391417 1.2898756 1.4046426 :EIG00061: 1.4046426 1.4630276 1.4630276 1.4714174 1.5007261 :EIG00066: 1.5787384 1.5993746 1.6442116 1.6442116 1.7027592 :EIG00071: 1.7306015 1.8856588 1.9289827 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136409 2.00000000 :BAN00031: 31 0.107253 0.179200 2.00000000 :BAN00032: 32 0.126084 0.179200 2.00000000 :BAN00033: 33 0.158743 0.211981 2.00000000 :BAN00034: 34 0.182418 0.246993 2.00000000 :BAN00035: 35 0.188117 0.283971 2.00000000 :BAN00036: 36 0.189289 0.286677 2.00000000 :BAN00037: 37 0.238312 0.315195 1.92243941 :BAN00038: 38 0.238312 0.315632 1.89225089 :BAN00039: 39 0.268035 0.406194 0.10463889 :BAN00040: 40 0.268218 0.429815 0.08066337 :BAN00041: 41 0.351478 0.512863 0.00000000 :BAN00042: 42 0.351478 0.516290 0.00000000 :BAN00043: 43 0.515077 0.681187 0.00000000 :BAN00044: 44 0.538903 0.751353 0.00000000 :BAN00045: 45 0.615211 0.784018 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3183 0.0000 1.3383 1.2581 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5534 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.230221 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.730861 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489691 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990845531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492692146 Ry :2S 001: 2S -59.416364957 Ry :2PP001: 2P* -51.118630056 Ry :2P 001: 2P -50.201202751 Ry :3S 001: 3S -6.085693942 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.874 0.000 0.000 426.874 :1S 002: 1S -860.325478265 Ry :2S 002: 2S -108.457600419 Ry :2PP002: 2P* -96.814191069 Ry :2P 002: 2P -94.126901564 Ry :3S 002: 3S -13.214197024 Ry :3PP002: 3P* -9.303137800 Ry :3P 002: 3P -8.934077147 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265941239 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839895 0.000000 14883.121948 14888.961843 :RTO002: 2 39.080498 0.000000 34991.584798 35030.665296 :RTO003: 3 50.243321 0.000000 823.004838 873.248159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0003579 for atom 1 spin 1) 0.0001390 :BIG check (qbig,qrms,qtot) 0.119D-03 0.147D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000695 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001651 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 1.0034 Expected 0.0060 Next 0.2097 All 1.0035 :INFO : Bounds 0.551D-01 0.200D+00 0.477D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 5.092 RED 1.003 PRED 0.006 NEXT 0.210 :INFO : DMIXM and Projections 0.551D-01 0.210D+00 :DIRP : |BROYD|= 0.172D-02 |PRATT|= 0.882D-04 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.685D-02 |PRATT|= 0.457D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.163 0.000 0.000 -118.163 partial forces :FOR003: 3.ATOM 97.738 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.738000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18752 *10**21 V / m**2 V20 TOT/SRF= 0.16240 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09376 0.00000 0.00000 -0.09376 0.00000 0.00000 0.00000 -0.09376 0.00000 0.00000 -0.09376 0.00000 0.00000 0.00000 0.18752 0.00000 0.00000 0.18752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73934 *10**21 V / m**2 V20 TOT/SRF= -1.50632 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86967 0.00000 0.00000 0.86967 0.00000 0.00000 0.00000 0.86967 0.00000 0.00000 0.86967 0.00000 0.00000 0.00000 -1.73934 0.00000 0.00000 -1.73934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51249 *10**21 V / m**2 V20 TOT/SRF= -0.44383 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 -0.51249 0.00000 0.00000 -0.51249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.856 0.000 0.000 -545.856 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.351 0.000 0.000 -156.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274140E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274140E-01 :DEN : DENSITY INTEGRALS = -6269.132830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41208 -0.39358 v5,v5c,v5x -1.31626 -0.56208 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973187 -3.5973187 -3.5921165 -3.5921165 -3.5871346 :EIG00006: -3.5860003 -3.4737809 -3.4734997 -2.2206839 -2.2205690 :EIG00011: -2.2199750 -2.2199537 -2.2199325 -2.2199325 -2.2198423 :EIG00016: -2.2198423 -2.2189470 -2.2189089 -1.4115815 -1.4115815 :EIG00021: -1.4103530 -1.4099940 -1.4099940 -1.4087099 -0.5270625 :EIG00026: -0.4353823 -0.0143586 0.0530900 0.0976884 0.0976884 :EIG00031: 0.1385605 0.1764987 0.1764987 0.2457752 0.2477525 :EIG00036: 0.2866945 0.3134229 0.3134229 0.3297818 0.4281014 :EIG00041: 0.4752813 0.5163196 0.5163196 0.6300150 0.6610933 :EIG00046: 0.7265553 0.7983264 0.7983264 0.8242733 0.9734601 :EIG00051: 1.0542295 1.1097759 1.1259242 1.1259242 1.1567226 :EIG00056: 1.1567226 1.2010049 1.2391468 1.2898936 1.4046608 :EIG00061: 1.4046608 1.4630304 1.4630304 1.4714237 1.5007124 :EIG00066: 1.5787466 1.5993696 1.6442141 1.6442141 1.7027515 :EIG00071: 1.7306012 1.8856469 1.9289895 1.9375102 1.9375102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136418 2.00000000 :BAN00031: 31 0.107275 0.179197 2.00000000 :BAN00032: 32 0.126104 0.179197 2.00000000 :BAN00033: 33 0.158758 0.212010 2.00000000 :BAN00034: 34 0.182443 0.247033 2.00000000 :BAN00035: 35 0.188135 0.284006 2.00000000 :BAN00036: 36 0.189318 0.286700 2.00000000 :BAN00037: 37 0.238348 0.315225 1.92242226 :BAN00038: 38 0.238348 0.315662 1.89224371 :BAN00039: 39 0.268072 0.406218 0.10463375 :BAN00040: 40 0.268268 0.429830 0.08070413 :BAN00041: 41 0.351510 0.512893 0.00000000 :BAN00042: 42 0.351510 0.516320 0.00000000 :BAN00043: 43 0.515079 0.681189 0.00000000 :BAN00044: 44 0.538907 0.751354 0.00000000 :BAN00045: 45 0.615229 0.784025 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2150 0.0277 2.1324 4.3183 0.0000 1.3383 1.2582 1.2032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3869 0.0991 6.1458 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.239876 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.731179 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489707 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989213052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.839381922 = 26.1231144411 sum_i Sigma_oo(i)*n(i)/2= 81.6007406349 *n/2= 81.6266367848 :EORB -0.703713546872 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492560002 Ry :2S 001: 2S -59.416252398 Ry :2PP001: 2P* -51.118513919 Ry :2P 001: 2P -50.201086962 Ry :3S 001: 3S -6.085638986 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.163 0.000 0.000 427.163 :1S 002: 1S -860.325466765 Ry :2S 002: 2S -108.457592277 Ry :2PP002: 2P* -96.814182741 Ry :2P 002: 2P -94.126893237 Ry :3S 002: 3S -13.214182154 Ry :3PP002: 3P* -9.303122919 Ry :3P 002: 3P -8.934062129 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.622 0.000 0.000 58.622 :1S 003: 1S -75.265902209 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840042 0.000000 14883.121176 14888.961218 :RTO002: 2 39.080380 0.000000 34991.584736 35030.665116 :RTO003: 3 50.243114 0.000000 823.004860 873.247974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DIS : CHARGE DISTANCE ( 0.0000504 for atom 3 spin 1) 0.0000477 :BIG check (qbig,qrms,qtot) 0.168D-04 0.337D-04 0.477D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000432 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000240 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.4511 Expected 0.2097 Next 0.9941 All 0.1766 :INFO : Bounds 0.110D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.365 RED 0.451 PRED 0.210 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.953D-04 |PRATT|= 0.857D-04 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.147D-03 ANGLE= 13.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.693 0.000 0.000 -118.693 partial forces :FOR003: 3.ATOM 97.729 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.729000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.18924 *10**21 V / m**2 V20 TOT/SRF= 0.16389 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09462 0.00000 0.00000 -0.09462 0.00000 0.00000 0.00000 -0.09462 0.00000 0.00000 -0.09462 0.00000 0.00000 0.00000 0.18924 0.00000 0.00000 0.18924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73904 *10**21 V / m**2 V20 TOT/SRF= -1.50606 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86952 0.00000 0.00000 0.86952 0.00000 0.00000 0.00000 0.86952 0.00000 0.00000 0.86952 0.00000 0.00000 0.00000 -1.73904 0.00000 0.00000 -1.73904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51228 *10**21 V / m**2 V20 TOT/SRF= -0.44365 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25614 0.00000 0.00000 0.25614 0.00000 0.00000 0.00000 0.25614 0.00000 0.00000 0.25614 0.00000 0.00000 0.00000 -0.51228 0.00000 0.00000 -0.51228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.695 0.000 0.000 -545.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.361 0.000 0.000 -156.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274154E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274154E-01 :DEN : DENSITY INTEGRALS = -6269.132427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41208 -0.39358 v5,v5c,v5x -1.31626 -0.56207 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973203 -3.5973203 -3.5921181 -3.5921181 -3.5871400 :EIG00006: -3.5860057 -3.4737828 -3.4735017 -2.2206853 -2.2205704 :EIG00011: -2.2199764 -2.2199550 -2.2199340 -2.2199340 -2.2198438 :EIG00016: -2.2198438 -2.2189486 -2.2189104 -1.4115835 -1.4115835 :EIG00021: -1.4103553 -1.4099960 -1.4099960 -1.4087122 -0.5270628 :EIG00026: -0.4353832 -0.0143595 0.0530901 0.0976867 0.0976867 :EIG00031: 0.1385607 0.1764975 0.1764975 0.2457717 0.2477493 :EIG00036: 0.2866940 0.3134211 0.3134211 0.3297813 0.4281000 :EIG00041: 0.4752807 0.5163173 0.5163173 0.6300149 0.6610920 :EIG00046: 0.7265540 0.7983259 0.7983259 0.8242734 0.9734598 :EIG00051: 1.0542292 1.1097743 1.1259245 1.1259245 1.1567223 :EIG00056: 1.1567223 1.2010041 1.2391463 1.2898917 1.4046592 :EIG00061: 1.4046592 1.4630303 1.4630303 1.4714222 1.5007140 :EIG00066: 1.5787463 1.5993701 1.6442136 1.6442136 1.7027513 :EIG00071: 1.7306006 1.8856476 1.9289888 1.9375102 1.9375102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083764 0.136417 2.00000000 :BAN00031: 31 0.107274 0.179196 2.00000000 :BAN00032: 32 0.126103 0.179196 2.00000000 :BAN00033: 33 0.158757 0.212009 2.00000000 :BAN00034: 34 0.182441 0.247030 2.00000000 :BAN00035: 35 0.188134 0.284003 2.00000000 :BAN00036: 36 0.189316 0.286700 2.00000000 :BAN00037: 37 0.238345 0.315223 1.92242294 :BAN00038: 38 0.238345 0.315660 1.89224188 :BAN00039: 39 0.268069 0.406216 0.10463391 :BAN00040: 40 0.268265 0.429828 0.08070127 :BAN00041: 41 0.351508 0.512891 0.00000000 :BAN00042: 42 0.351508 0.516317 0.00000000 :BAN00043: 43 0.515079 0.681188 0.00000000 :BAN00044: 44 0.538907 0.751354 0.00000000 :BAN00045: 45 0.615228 0.784024 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2157 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1465 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.184274 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.745179 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989679821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492574539 Ry :2S 001: 2S -59.416261761 Ry :2PP001: 2P* -51.118524031 Ry :2P 001: 2P -50.201097004 Ry :3S 001: 3S -6.085642014 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.089 0.000 0.000 427.089 :1S 002: 1S -860.325466576 Ry :2S 002: 2S -108.457592042 Ry :2PP002: 2P* -96.814182464 Ry :2P 002: 2P -94.126892968 Ry :3S 002: 3S -13.214183593 Ry :3PP002: 3P* -9.303124367 Ry :3P 002: 3P -8.934063609 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265909199 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839577 0.000000 14883.121290 14888.960868 :RTO002: 2 39.081097 0.000000 34991.584713 35030.665811 :RTO003: 3 50.243038 0.000000 823.004861 873.247899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0005239 for atom 1 spin 1) 0.0002655 :BIG check (qbig,qrms,qtot) 0.175D-03 0.231D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000540 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001221 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 3.7067 Expected 0.9941 Next 0.2232 All 4.1970 :INFO : Bounds 0.503D-01 0.200D+00 0.448D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.355 RED 3.707 PRED 0.994 NEXT 0.223 :INFO : DMIXM and Projections 0.503D-01 0.223D+00 :DIRP : |BROYD|= 0.616D-04 |PRATT|= 0.535D-04 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.307D-03 ANGLE= 73.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.606 0.000 0.000 -118.606 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.606 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.18788 *10**21 V / m**2 V20 TOT/SRF= 0.16271 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09394 0.00000 0.00000 -0.09394 0.00000 0.00000 0.00000 -0.09394 0.00000 0.00000 -0.09394 0.00000 0.00000 0.00000 0.18788 0.00000 0.00000 0.18788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73930 *10**21 V / m**2 V20 TOT/SRF= -1.50628 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86965 0.00000 0.00000 0.86965 0.00000 0.00000 0.00000 0.86965 0.00000 0.00000 0.86965 0.00000 0.00000 0.00000 -1.73930 0.00000 0.00000 -1.73930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51233 *10**21 V / m**2 V20 TOT/SRF= -0.44369 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.767 0.000 0.000 -545.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.360 0.000 0.000 -156.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179023E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274134E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274134E-01 :DEN : DENSITY INTEGRALS = -6269.132897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41208 -0.39358 v5,v5c,v5x -1.31626 -0.56208 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973152 -3.5973152 -3.5921129 -3.5921129 -3.5871315 :EIG00006: -3.5859972 -3.4737827 -3.4735016 -2.2206846 -2.2205696 :EIG00011: -2.2199757 -2.2199543 -2.2199332 -2.2199332 -2.2198430 :EIG00016: -2.2198430 -2.2189478 -2.2189096 -1.4115833 -1.4115833 :EIG00021: -1.4103550 -1.4099959 -1.4099959 -1.4087119 -0.5270625 :EIG00026: -0.4353827 -0.0143586 0.0530915 0.0976901 0.0976901 :EIG00031: 0.1385636 0.1764999 0.1764999 0.2457773 0.2477539 :EIG00036: 0.2866977 0.3134250 0.3134250 0.3297853 0.4281012 :EIG00041: 0.4752808 0.5163203 0.5163203 0.6300162 0.6610935 :EIG00046: 0.7265549 0.7983260 0.7983260 0.8242735 0.9734596 :EIG00051: 1.0542293 1.1097751 1.1259247 1.1259247 1.1567223 :EIG00056: 1.1567223 1.2010047 1.2391466 1.2898924 1.4046604 :EIG00061: 1.4046604 1.4630306 1.4630306 1.4714230 1.5007139 :EIG00066: 1.5787470 1.5993702 1.6442135 1.6442135 1.7027512 :EIG00071: 1.7306008 1.8856471 1.9289892 1.9375101 1.9375101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083765 0.136418 2.00000000 :BAN00031: 31 0.107277 0.179197 2.00000000 :BAN00032: 32 0.126106 0.179197 2.00000000 :BAN00033: 33 0.158759 0.212013 2.00000000 :BAN00034: 34 0.182445 0.247035 2.00000000 :BAN00035: 35 0.188137 0.284007 2.00000000 :BAN00036: 36 0.189321 0.286704 2.00000000 :BAN00037: 37 0.238350 0.315227 1.92241700 :BAN00038: 38 0.238350 0.315664 1.89223635 :BAN00039: 39 0.268075 0.406219 0.10463012 :BAN00040: 40 0.268271 0.429830 0.08070300 :BAN00041: 41 0.351513 0.512893 0.00000000 :BAN00042: 42 0.351513 0.516320 0.00000000 :BAN00043: 43 0.515079 0.681188 0.00000000 :BAN00044: 44 0.538907 0.751354 0.00000000 :BAN00045: 45 0.615229 0.784025 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2157 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1465 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.185342 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.745123 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989513282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492559711 Ry :2S 001: 2S -59.416249710 Ry :2PP001: 2P* -51.118511545 Ry :2P 001: 2P -50.201084559 Ry :3S 001: 3S -6.085635515 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.123 0.000 0.000 427.123 :1S 002: 1S -860.325466247 Ry :2S 002: 2S -108.457591801 Ry :2PP002: 2P* -96.814182229 Ry :2P 002: 2P -94.126892731 Ry :3S 002: 3S -13.214182813 Ry :3PP002: 3P* -9.303123587 Ry :3P 002: 3P -8.934062819 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.623 0.000 0.000 58.623 :1S 003: 1S -75.265906854 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839578 0.000000 14883.121183 14888.960762 :RTO002: 2 39.081101 0.000000 34991.584710 35030.665811 :RTO003: 3 50.243034 0.000000 823.004862 873.247897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000658 :DIS : CHARGE DISTANCE ( 0.0004906 for atom 1 spin 1) 0.0002517 :BIG check (qbig,qrms,qtot) 0.164D-03 0.218D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001145 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9802 Expected 0.2232 Next 0.2197 All 0.9406 :INFO : Bounds 0.535D-01 0.200D+00 0.455D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.980 PRED 0.223 NEXT 0.220 :INFO : DMIXM and Projections 0.535D-01 0.220D+00 :DIRP : |BROYD|= 0.969D-04 |PRATT|= 0.577D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.307D-03 ANGLE= 109.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.644 0.000 0.000 -118.644 partial forces :FOR003: 3.ATOM 97.737 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.644 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.644000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.737000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19090 *10**21 V / m**2 V20 TOT/SRF= 0.16533 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09545 0.00000 0.00000 -0.09545 0.00000 0.00000 0.00000 -0.09545 0.00000 0.00000 -0.09545 0.00000 0.00000 0.00000 0.19090 0.00000 0.00000 0.19090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73866 *10**21 V / m**2 V20 TOT/SRF= -1.50573 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86933 0.00000 0.00000 0.86933 0.00000 0.00000 0.00000 0.86933 0.00000 0.00000 0.86933 0.00000 0.00000 0.00000 -1.73866 0.00000 0.00000 -1.73866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51224 *10**21 V / m**2 V20 TOT/SRF= -0.44361 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 -0.51224 0.00000 0.00000 -0.51224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.651 0.000 0.000 -545.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.359 0.000 0.000 -156.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274155E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274155E-01 :DEN : DENSITY INTEGRALS = -6269.131949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41208 -0.39358 v5,v5c,v5x -1.31626 -0.56208 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973267 -3.5973267 -3.5921245 -3.5921245 -3.5871519 :EIG00006: -3.5860176 -3.4737814 -3.4735003 -2.2206850 -2.2205701 :EIG00011: -2.2199761 -2.2199547 -2.2199338 -2.2199338 -2.2198436 :EIG00016: -2.2198436 -2.2189485 -2.2189103 -1.4115821 -1.4115821 :EIG00021: -1.4103541 -1.4099946 -1.4099946 -1.4087110 -0.5270637 :EIG00026: -0.4353838 -0.0143611 0.0530874 0.0976818 0.0976818 :EIG00031: 0.1385563 0.1764940 0.1764940 0.2457630 0.2477425 :EIG00036: 0.2866887 0.3134156 0.3134156 0.3297761 0.4280988 :EIG00041: 0.4752808 0.5163140 0.5163140 0.6300127 0.6610893 :EIG00046: 0.7265526 0.7983261 0.7983261 0.8242728 0.9734599 :EIG00051: 1.0542289 1.1097736 1.1259233 1.1259233 1.1567225 :EIG00056: 1.1567225 1.2010039 1.2391461 1.2898925 1.4046587 :EIG00061: 1.4046587 1.4630299 1.4630299 1.4714214 1.5007123 :EIG00066: 1.5787457 1.5993690 1.6442142 1.6442142 1.7027509 :EIG00071: 1.7306002 1.8856473 1.9289889 1.9375105 1.9375105 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083762 0.136415 2.00000000 :BAN00031: 31 0.107270 0.179196 2.00000000 :BAN00032: 32 0.126099 0.179196 2.00000000 :BAN00033: 33 0.158754 0.212003 2.00000000 :BAN00034: 34 0.182436 0.247021 2.00000000 :BAN00035: 35 0.188128 0.283996 2.00000000 :BAN00036: 36 0.189309 0.286695 2.00000000 :BAN00037: 37 0.238337 0.315218 1.92242752 :BAN00038: 38 0.238337 0.315655 1.89224362 :BAN00039: 39 0.268061 0.406212 0.10463325 :BAN00040: 40 0.268257 0.429826 0.08069561 :BAN00041: 41 0.351502 0.512887 0.00000000 :BAN00042: 42 0.351502 0.516314 0.00000000 :BAN00043: 43 0.515079 0.681189 0.00000000 :BAN00044: 44 0.538907 0.751353 0.00000000 :BAN00045: 45 0.615226 0.784023 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2158 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1465 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.182592 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2119 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.745310 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490084 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989863472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492591045 Ry :2S 001: 2S -59.416275230 Ry :2PP001: 2P* -51.118537936 Ry :2P 001: 2P -50.201110871 Ry :3S 001: 3S -6.085650497 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.057 0.000 0.000 427.057 :1S 002: 1S -860.325465777 Ry :2S 002: 2S -108.457591469 Ry :2PP002: 2P* -96.814181852 Ry :2P 002: 2P -94.126892361 Ry :3S 002: 3S -13.214183376 Ry :3PP002: 3P* -9.303124149 Ry :3P 002: 3P -8.934063395 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265909594 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839593 0.000000 14883.121414 14888.961007 :RTO002: 2 39.081071 0.000000 34991.584716 35030.665787 :RTO003: 3 50.243020 0.000000 823.004860 873.247880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005670 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000731 :DIS : CHARGE DISTANCE ( 0.0005670 for atom 1 spin 1) 0.0002865 :BIG check (qbig,qrms,qtot) 0.189D-03 0.250D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001319 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0795 Expected 0.2197 Next 0.1909 All 1.1464 :INFO : Bounds 0.466D-01 0.200D+00 0.524D+00 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.331 RED 1.080 PRED 0.220 NEXT 0.191 :INFO : DMIXM and Projections 0.466D-01 0.191D+00 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.505D-04 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.608D-04 |PRATT|= 0.307D-03 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.594 0.000 0.000 -118.594 partial forces :FOR003: 3.ATOM 97.734 0.000 0.000 -97.734 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.594 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.594000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.734000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18996 *10**21 V / m**2 V20 TOT/SRF= 0.16451 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09498 0.00000 0.00000 -0.09498 0.00000 0.00000 0.00000 -0.09498 0.00000 0.00000 -0.09498 0.00000 0.00000 0.00000 0.18996 0.00000 0.00000 0.18996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73889 *10**21 V / m**2 V20 TOT/SRF= -1.50592 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86945 0.00000 0.00000 0.86945 0.00000 0.00000 0.00000 0.86945 0.00000 0.00000 0.86945 0.00000 0.00000 0.00000 -1.73889 0.00000 0.00000 -1.73889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51224 *10**21 V / m**2 V20 TOT/SRF= -0.44361 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 -0.51224 0.00000 0.00000 -0.51224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.630 0.000 0.000 -545.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.362 0.000 0.000 -156.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274153E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274153E-01 :DEN : DENSITY INTEGRALS = -6269.132035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41208 -0.39358 v5,v5c,v5x -1.31626 -0.56208 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973252 -3.5973252 -3.5921230 -3.5921230 -3.5871469 :EIG00006: -3.5860127 -3.4737819 -3.4735008 -2.2206855 -2.2205706 :EIG00011: -2.2199766 -2.2199552 -2.2199343 -2.2199343 -2.2198441 :EIG00016: -2.2198441 -2.2189489 -2.2189108 -1.4115825 -1.4115825 :EIG00021: -1.4103546 -1.4099951 -1.4099951 -1.4087114 -0.5270633 :EIG00026: -0.4353836 -0.0143606 0.0530881 0.0976838 0.0976838 :EIG00031: 0.1385573 0.1764955 0.1764955 0.2457664 0.2477451 :EIG00036: 0.2866898 0.3134178 0.3134178 0.3297771 0.4280990 :EIG00041: 0.4752807 0.5163152 0.5163152 0.6300133 0.6610904 :EIG00046: 0.7265532 0.7983259 0.7983259 0.8242731 0.9734598 :EIG00051: 1.0542288 1.1097736 1.1259239 1.1259239 1.1567223 :EIG00056: 1.1567223 1.2010038 1.2391462 1.2898919 1.4046588 :EIG00061: 1.4046588 1.4630301 1.4630301 1.4714217 1.5007132 :EIG00066: 1.5787457 1.5993696 1.6442139 1.6442139 1.7027509 :EIG00071: 1.7306002 1.8856474 1.9289889 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083762 0.136416 2.00000000 :BAN00031: 31 0.107271 0.179196 2.00000000 :BAN00032: 32 0.126100 0.179196 2.00000000 :BAN00033: 33 0.158755 0.212005 2.00000000 :BAN00034: 34 0.182438 0.247024 2.00000000 :BAN00035: 35 0.188131 0.283999 2.00000000 :BAN00036: 36 0.189312 0.286696 2.00000000 :BAN00037: 37 0.238340 0.315220 1.92242506 :BAN00038: 38 0.238340 0.315657 1.89224282 :BAN00039: 39 0.268064 0.406214 0.10463358 :BAN00040: 40 0.268260 0.429827 0.08069853 :BAN00041: 41 0.351504 0.512888 0.00000000 :BAN00042: 42 0.351504 0.516315 0.00000000 :BAN00043: 43 0.515079 0.681188 0.00000000 :BAN00044: 44 0.538907 0.751354 0.00000000 :BAN00045: 45 0.615227 0.784023 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2158 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1465 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.183658 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848434 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2119 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.745274 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490093 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989810374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492588404 Ry :2S 001: 2S -59.416272438 Ry :2PP001: 2P* -51.118535162 Ry :2P 001: 2P -50.201108095 Ry :3S 001: 3S -6.085647818 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.045 0.000 0.000 427.045 :1S 002: 1S -860.325467005 Ry :2S 002: 2S -108.457592495 Ry :2PP002: 2P* -96.814182918 Ry :2P 002: 2P -94.126893421 Ry :3S 002: 3S -13.214183893 Ry :3PP002: 3P* -9.303124662 Ry :3P 002: 3P -8.934063899 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265909227 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839585 0.000000 14883.121423 14888.961008 :RTO002: 2 39.081082 0.000000 34991.584730 35030.665812 :RTO003: 3 50.243026 0.000000 823.004858 873.247884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0005521 for atom 1 spin 1) 0.0002792 :BIG check (qbig,qrms,qtot) 0.184D-03 0.244D-03 0.279D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000546 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001282 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9795 Expected 0.1909 Next 0.1823 All 0.9724 :INFO : Bounds 0.480D-01 0.200D+00 0.549D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 0.979 PRED 0.191 NEXT 0.182 :INFO : DMIXM and Projections 0.480D-01 0.182D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.512D-04 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.307D-03 ANGLE= 118.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479537 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.585 0.000 0.000 -118.585 partial forces :FOR003: 3.ATOM 97.737 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.585 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.585000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.737000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.19697 *10**21 V / m**2 V20 TOT/SRF= 0.17058 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09849 0.00000 0.00000 -0.09849 0.00000 0.00000 0.00000 -0.09849 0.00000 0.00000 -0.09849 0.00000 0.00000 0.00000 0.19697 0.00000 0.00000 0.19697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73709 *10**21 V / m**2 V20 TOT/SRF= -1.50437 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86855 0.00000 0.00000 0.86855 0.00000 0.00000 0.00000 0.86855 0.00000 0.00000 0.86855 0.00000 0.00000 0.00000 -1.73709 0.00000 0.00000 -1.73709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40417E+00 :EFG003: EFG = -0.51221 *10**21 V / m**2 V20 TOT/SRF= -0.44358 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 0.25610 0.00000 0.00000 0.25610 0.00000 0.00000 0.00000 -0.51221 0.00000 0.00000 -0.51221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.863 0.000 0.000 -545.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.335 0.000 0.000 -156.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901879E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274156E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274156E-01 :DEN : DENSITY INTEGRALS = -6269.131634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41209 -0.56208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41209 -0.39357 v5,v5c,v5x -1.31626 -0.56208 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973339 -3.5973339 -3.5921317 -3.5921317 -3.5871824 :EIG00006: -3.5860482 -3.4737779 -3.4734968 -2.2206813 -2.2205664 :EIG00011: -2.2199723 -2.2199510 -2.2199305 -2.2199305 -2.2198402 :EIG00016: -2.2198402 -2.2189452 -2.2189070 -1.4115786 -1.4115786 :EIG00021: -1.4103510 -1.4099912 -1.4099912 -1.4087079 -0.5270667 :EIG00026: -0.4353854 -0.0143642 0.0530837 0.0976694 0.0976694 :EIG00031: 0.1385513 0.1764851 0.1764851 0.2457421 0.2477269 :EIG00036: 0.2866837 0.3134027 0.3134027 0.3297717 0.4280980 :EIG00041: 0.4752816 0.5163072 0.5163072 0.6300096 0.6610826 :EIG00046: 0.7265485 0.7983279 0.7983279 0.8242705 0.9734598 :EIG00051: 1.0542298 1.1097737 1.1259193 1.1259193 1.1567240 :EIG00056: 1.1567240 1.2010047 1.2391453 1.2898966 1.4046585 :EIG00061: 1.4046585 1.4630285 1.4630285 1.4714192 1.5007063 :EIG00066: 1.5787461 1.5993646 1.6442165 1.6442165 1.7027504 :EIG00071: 1.7306000 1.8856464 1.9289891 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083759 0.136411 2.00000000 :BAN00031: 31 0.107260 0.179194 2.00000000 :BAN00032: 32 0.126090 0.179194 2.00000000 :BAN00033: 33 0.158747 0.211993 2.00000000 :BAN00034: 34 0.182423 0.247000 2.00000000 :BAN00035: 35 0.188115 0.283981 2.00000000 :BAN00036: 36 0.189294 0.286690 2.00000000 :BAN00037: 37 0.238320 0.315205 1.92244356 :BAN00038: 38 0.238320 0.315642 1.89224860 :BAN00039: 39 0.268043 0.406205 0.10463092 :BAN00040: 40 0.268238 0.429825 0.08067692 :BAN00041: 41 0.351491 0.512881 0.00000000 :BAN00042: 42 0.351491 0.516307 0.00000000 :BAN00043: 43 0.515079 0.681190 0.00000000 :BAN00044: 44 0.538909 0.751352 0.00000000 :BAN00045: 45 0.615223 0.784019 0.00000000 Energy to separate low and high energystates: -0.07268 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79248 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2159 0.0277 2.1324 4.3183 0.0000 1.3390 1.2579 1.2025 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1466 0.2254 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.175336 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.745520 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490034 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990149571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492598729 Ry :2S 001: 2S -59.416286526 Ry :2PP001: 2P* -51.118548734 Ry :2P 001: 2P -50.201121714 Ry :3S 001: 3S -6.085665496 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.188 0.000 0.000 427.188 :1S 002: 1S -860.325456714 Ry :2S 002: 2S -108.457583824 Ry :2PP002: 2P* -96.814173930 Ry :2P 002: 2P -94.126884476 Ry :3S 002: 3S -13.214179590 Ry :3PP002: 3P* -9.303120399 Ry :3P 002: 3P -8.934059719 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.624 0.000 0.000 58.624 :1S 003: 1S -75.265911215 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839659 0.000000 14883.121234 14888.960893 :RTO002: 2 39.080998 0.000000 34991.584601 35030.665599 :RTO003: 3 50.242979 0.000000 823.004882 873.247860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479537 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000855 :DIS : CHARGE DISTANCE ( 0.0006509 for atom 1 spin 1) 0.0003285 :BIG check (qbig,qrms,qtot) 0.217D-03 0.287D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000609 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001533 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.1566 Expected 0.1823 Next 0.1601 All 1.1938 :INFO : Bounds 0.402D-01 0.200D+00 0.624D+00 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 1.157 PRED 0.182 NEXT 0.160 :INFO : DMIXM and Projections 0.402D-01 0.160D+00 :DIRP : |BROYD|= 0.464D-04 |PRATT|= 0.480D-04 ANGLE= 142.3 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.307D-03 ANGLE= 124.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.675 0.000 0.000 -118.675 partial forces :FOR003: 3.ATOM 97.711 0.000 0.000 -97.711 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.675 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.711 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.711000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.19936 *10**21 V / m**2 V20 TOT/SRF= 0.17265 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09968 0.00000 0.00000 -0.09968 0.00000 0.00000 0.00000 -0.09968 0.00000 0.00000 -0.09968 0.00000 0.00000 0.00000 0.19936 0.00000 0.00000 0.19936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73628 *10**21 V / m**2 V20 TOT/SRF= -1.50366 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86814 0.00000 0.00000 0.86814 0.00000 0.00000 0.00000 0.86814 0.00000 0.00000 0.86814 0.00000 0.00000 0.00000 -1.73628 0.00000 0.00000 -1.73628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40417E+00 :EFG003: EFG = -0.51229 *10**21 V / m**2 V20 TOT/SRF= -0.44366 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25615 0.00000 0.00000 0.25615 0.00000 0.00000 0.00000 0.25615 0.00000 0.00000 0.25615 0.00000 0.00000 0.00000 -0.51229 0.00000 0.00000 -0.51229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.994 0.000 0.000 -545.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.323 0.000 0.000 -156.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274155E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274155E-01 :DEN : DENSITY INTEGRALS = -6269.131440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41209 -0.56209 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41209 -0.39357 v5,v5c,v5x -1.31627 -0.56209 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973391 -3.5973391 -3.5921369 -3.5921369 -3.5871981 :EIG00006: -3.5860639 -3.4737748 -3.4734936 -2.2206795 -2.2205645 :EIG00011: -2.2199705 -2.2199491 -2.2199288 -2.2199288 -2.2198386 :EIG00016: -2.2198386 -2.2189436 -2.2189054 -1.4115754 -1.4115754 :EIG00021: -1.4103479 -1.4099880 -1.4099880 -1.4087048 -0.5270680 :EIG00026: -0.4353856 -0.0143657 0.0530810 0.0976629 0.0976629 :EIG00031: 0.1385472 0.1764805 0.1764805 0.2457312 0.2477189 :EIG00036: 0.2866795 0.3133958 0.3133958 0.3297677 0.4280978 :EIG00041: 0.4752821 0.5163039 0.5163039 0.6300075 0.6610794 :EIG00046: 0.7265470 0.7983289 0.7983289 0.8242693 0.9734599 :EIG00051: 1.0542303 1.1097740 1.1259173 1.1259173 1.1567247 :EIG00056: 1.1567247 1.2010054 1.2391453 1.2898991 1.4046587 :EIG00061: 1.4046587 1.4630279 1.4630279 1.4714187 1.5007026 :EIG00066: 1.5787461 1.5993623 1.6442178 1.6442178 1.7027501 :EIG00071: 1.7306000 1.8856458 1.9289895 1.9375122 1.9375122 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083756 0.136410 2.00000000 :BAN00031: 31 0.107254 0.179194 2.00000000 :BAN00032: 32 0.126085 0.179194 2.00000000 :BAN00033: 33 0.158744 0.211987 2.00000000 :BAN00034: 34 0.182416 0.246989 2.00000000 :BAN00035: 35 0.188107 0.283974 2.00000000 :BAN00036: 36 0.189285 0.286685 2.00000000 :BAN00037: 37 0.238311 0.315198 1.92245152 :BAN00038: 38 0.238311 0.315635 1.89225174 :BAN00039: 39 0.268040 0.406201 0.10462924 :BAN00040: 40 0.268227 0.429824 0.08066751 :BAN00041: 41 0.351484 0.512877 0.00000000 :BAN00042: 42 0.351484 0.516304 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751352 0.00000000 :BAN00045: 45 0.615222 0.784017 0.00000000 Energy to separate low and high energystates: -0.07269 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79248 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2159 0.0277 2.1324 4.3183 0.0000 1.3390 1.2579 1.2025 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0639 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1467 0.2254 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.172074 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6121 0.1003 0.0545 0.2118 0.0094 0.2261 :VZZ002: EFG INSIDE SPHERE 2 = -1.745636 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4619 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490008 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.990296387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492601854 Ry :2S 001: 2S -59.416292830 Ry :2PP001: 2P* -51.118554599 Ry :2P 001: 2P -50.201127620 Ry :3S 001: 3S -6.085674308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.257 0.000 0.000 427.257 :1S 002: 1S -860.325454315 Ry :2S 002: 2S -108.457581873 Ry :2PP002: 2P* -96.814171919 Ry :2P 002: 2P -94.126882471 Ry :3S 002: 3S -13.214177796 Ry :3PP002: 3P* -9.303118608 Ry :3P 002: 3P -8.934057928 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.623 0.000 0.000 58.623 :1S 003: 1S -75.265907854 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839697 0.000000 14883.121162 14888.960859 :RTO002: 2 39.080946 0.000000 34991.584590 35030.665536 :RTO003: 3 50.242931 0.000000 823.004888 873.247818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DIS : CHARGE DISTANCE ( 0.0007024 for atom 1 spin 1) 0.0003558 :BIG check (qbig,qrms,qtot) 0.234D-03 0.310D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000653 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001659 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 1.0773 Expected 0.1601 Next 0.0761 All 1.0819 :INFO : Bounds 0.371D-01 0.200D+00 0.131D+01 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 4.350 RED 1.077 PRED 0.160 NEXT 0.076 :INFO : DMIXM and Projections 0.371D-01 0.761D-01 :DIRP : |BROYD|= 0.376D-03 |PRATT|= 0.477D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.307D-03 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890797 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.737 0.000 0.000 -118.737 partial forces :FOR003: 3.ATOM 97.700 0.000 0.000 -97.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.737 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.700000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19381 *10**21 V / m**2 V20 TOT/SRF= 0.16784 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09690 0.00000 0.00000 -0.09690 0.00000 0.00000 0.00000 -0.09690 0.00000 0.00000 -0.09690 0.00000 0.00000 0.00000 0.19381 0.00000 0.00000 0.19381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73993 *10**21 V / m**2 V20 TOT/SRF= -1.50682 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86996 0.00000 0.00000 0.86996 0.00000 0.00000 0.00000 0.86996 0.00000 0.00000 0.86996 0.00000 0.00000 0.00000 -1.73993 0.00000 0.00000 -1.73993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51133 *10**21 V / m**2 V20 TOT/SRF= -0.44282 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 -0.51133 0.00000 0.00000 -0.51133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.198 0.000 0.000 -545.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.368 0.000 0.000 -156.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274199E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274199E-01 :DEN : DENSITY INTEGRALS = -6269.131822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41207 -0.39356 v5,v5c,v5x -1.31624 -0.56206 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63654 -0.60170 v5,v5c,v5x 0.03484 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973151 -3.5973151 -3.5921128 -3.5921128 -3.5871378 :EIG00006: -3.5860035 -3.4737954 -3.4735143 -2.2206883 -2.2205733 :EIG00011: -2.2199792 -2.2199578 -2.2199364 -2.2199364 -2.2198462 :EIG00016: -2.2198462 -2.2189511 -2.2189129 -1.4115961 -1.4115961 :EIG00021: -1.4103693 -1.4100086 -1.4100086 -1.4087262 -0.5270644 :EIG00026: -0.4353878 -0.0143605 0.0530943 0.0976883 0.0976883 :EIG00031: 0.1385682 0.1764981 0.1764981 0.2457731 0.2477493 :EIG00036: 0.2867008 0.3134234 0.3134234 0.3297878 0.4280964 :EIG00041: 0.4752787 0.5163141 0.5163141 0.6300171 0.6610910 :EIG00046: 0.7265496 0.7983242 0.7983242 0.8242747 0.9734603 :EIG00051: 1.0542280 1.1097698 1.1259257 1.1259257 1.1567211 :EIG00056: 1.1567211 1.2010005 1.2391428 1.2898856 1.4046547 :EIG00061: 1.4046547 1.4630293 1.4630293 1.4714175 1.5007211 :EIG00066: 1.5787467 1.5993723 1.6442118 1.6442118 1.7027514 :EIG00071: 1.7305990 1.8856493 1.9289855 1.9375102 1.9375102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083766 0.136415 2.00000000 :BAN00031: 31 0.107275 0.179196 2.00000000 :BAN00032: 32 0.126106 0.179196 2.00000000 :BAN00033: 33 0.158758 0.212015 2.00000000 :BAN00034: 34 0.182447 0.247031 2.00000000 :BAN00035: 35 0.188139 0.284001 2.00000000 :BAN00036: 36 0.189320 0.286707 2.00000000 :BAN00037: 37 0.238348 0.315226 1.92242259 :BAN00038: 38 0.238348 0.315662 1.89223964 :BAN00039: 39 0.268073 0.406215 0.10464151 :BAN00040: 40 0.268269 0.429825 0.08070615 :BAN00041: 41 0.351512 0.512887 0.00000000 :BAN00042: 42 0.351512 0.516314 0.00000000 :BAN00043: 43 0.515076 0.681184 0.00000000 :BAN00044: 44 0.538905 0.751353 0.00000000 :BAN00045: 45 0.615227 0.784024 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2157 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1465 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.183567 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.745258 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989851029 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492615048 Ry :2S 001: 2S -59.416279599 Ry :2PP001: 2P* -51.118545063 Ry :2P 001: 2P -50.201117740 Ry :3S 001: 3S -6.085638029 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.885 0.000 0.000 426.885 :1S 002: 1S -860.325454132 Ry :2S 002: 2S -108.457581063 Ry :2PP002: 2P* -96.814170957 Ry :2P 002: 2P -94.126881546 Ry :3S 002: 3S -13.214185783 Ry :3PP002: 3P* -9.303126665 Ry :3P 002: 3P -8.934066168 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.630 0.000 0.000 58.630 :1S 003: 1S -75.265945784 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839514 0.000000 14883.121573 14888.961087 :RTO002: 2 39.081247 0.000000 34991.584405 35030.665652 :RTO003: 3 50.243272 0.000000 823.004879 873.248151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001529 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0004771 for atom 1 spin 1) 0.0002294 :BIG check (qbig,qrms,qtot) 0.159D-03 0.206D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000406 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001121 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.6493 Expected 0.0761 Next 0.1111 All 0.6744 :INFO : Bounds 0.551D-01 0.200D+00 0.900D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 0.649 PRED 0.076 NEXT 0.111 :INFO : DMIXM and Projections 0.551D-01 0.111D+00 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.442D-04 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.516D-04 |PRATT|= 0.307D-03 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.313 0.000 0.000 -118.313 partial forces :FOR003: 3.ATOM 97.738 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.313 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.738000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19413 *10**21 V / m**2 V20 TOT/SRF= 0.16812 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09706 0.00000 0.00000 -0.09706 0.00000 0.00000 0.00000 -0.09706 0.00000 0.00000 -0.09706 0.00000 0.00000 0.00000 0.19413 0.00000 0.00000 0.19413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74012 *10**21 V / m**2 V20 TOT/SRF= -1.50699 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87006 0.00000 0.00000 0.87006 0.00000 0.00000 0.00000 0.87006 0.00000 0.00000 0.87006 0.00000 0.00000 0.00000 -1.74012 0.00000 0.00000 -1.74012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40416E+00 :EFG003: EFG = -0.51129 *10**21 V / m**2 V20 TOT/SRF= -0.44279 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51129 0.00000 0.00000 -0.51129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.206 0.000 0.000 -545.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.361 0.000 0.000 -156.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274214E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274214E-01 :DEN : DENSITY INTEGRALS = -6269.131835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41207 -0.39356 v5,v5c,v5x -1.31624 -0.56206 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63654 -0.60170 v5,v5c,v5x 0.03484 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5973143 -3.5973143 -3.5921121 -3.5921121 -3.5871366 :EIG00006: -3.5860023 -3.4737956 -3.4735145 -2.2206884 -2.2205734 :EIG00011: -2.2199793 -2.2199579 -2.2199364 -2.2199364 -2.2198462 :EIG00016: -2.2198462 -2.2189511 -2.2189129 -1.4115963 -1.4115963 :EIG00021: -1.4103697 -1.4100089 -1.4100089 -1.4087266 -0.5270647 :EIG00026: -0.4353881 -0.0143603 0.0530944 0.0976886 0.0976886 :EIG00031: 0.1385686 0.1764982 0.1764982 0.2457738 0.2477500 :EIG00036: 0.2867014 0.3134238 0.3134238 0.3297884 0.4280964 :EIG00041: 0.4752790 0.5163142 0.5163142 0.6300172 0.6610913 :EIG00046: 0.7265495 0.7983243 0.7983243 0.8242748 0.9734611 :EIG00051: 1.0542281 1.1097699 1.1259254 1.1259254 1.1567214 :EIG00056: 1.1567214 1.2010004 1.2391424 1.2898857 1.4046547 :EIG00061: 1.4046547 1.4630291 1.4630291 1.4714177 1.5007210 :EIG00066: 1.5787469 1.5993723 1.6442121 1.6442121 1.7027520 :EIG00071: 1.7305990 1.8856493 1.9289852 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083766 0.136415 2.00000000 :BAN00031: 31 0.107276 0.179196 2.00000000 :BAN00032: 32 0.126106 0.179196 2.00000000 :BAN00033: 33 0.158758 0.212015 2.00000000 :BAN00034: 34 0.182447 0.247032 2.00000000 :BAN00035: 35 0.188139 0.284001 2.00000000 :BAN00036: 36 0.189320 0.286707 2.00000000 :BAN00037: 37 0.238349 0.315226 1.92242129 :BAN00038: 38 0.238349 0.315663 1.89223830 :BAN00039: 39 0.268074 0.406215 0.10464035 :BAN00040: 40 0.268270 0.429825 0.08070604 :BAN00041: 41 0.351513 0.512887 0.00000000 :BAN00042: 42 0.351513 0.516314 0.00000000 :BAN00043: 43 0.515076 0.681185 0.00000000 :BAN00044: 44 0.538905 0.751353 0.00000000 :BAN00045: 45 0.615227 0.784024 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2157 0.0277 2.1324 4.3183 0.0000 1.3389 1.2579 1.2025 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1464 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.183731 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.745244 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989838920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492616458 Ry :2S 001: 2S -59.416279498 Ry :2PP001: 2P* -51.118545163 Ry :2P 001: 2P -50.201117822 Ry :3S 001: 3S -6.085637046 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.893 0.000 0.000 426.893 :1S 002: 1S -860.325453638 Ry :2S 002: 2S -108.457580577 Ry :2PP002: 2P* -96.814170459 Ry :2P 002: 2P -94.126881050 Ry :3S 002: 3S -13.214185797 Ry :3PP002: 3P* -9.303126686 Ry :3P 002: 3P -8.934066199 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.630 0.000 0.000 58.630 :1S 003: 1S -75.265947075 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839515 0.000000 14883.121563 14888.961077 :RTO002: 2 39.081255 0.000000 34991.584399 35030.665654 :RTO003: 3 50.243279 0.000000 823.004879 873.248159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477631 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DIS : CHARGE DISTANCE ( 0.0004694 for atom 1 spin 1) 0.0002260 :BIG check (qbig,qrms,qtot) 0.156D-03 0.203D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000397 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001105 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9816 Expected 0.1111 Next 0.0677 All 0.9856 :INFO : Bounds 0.559D-01 0.200D+00 0.148D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 0.982 PRED 0.111 NEXT 0.068 :INFO : DMIXM and Projections 0.559D-01 0.677D-01 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.441D-04 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.307D-03 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890737 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.313 0.000 0.000 -118.313 partial forces :FOR003: 3.ATOM 97.731 0.000 0.000 -97.731 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.313 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.731000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.18756 *10**21 V / m**2 V20 TOT/SRF= 0.16243 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09378 0.00000 0.00000 -0.09378 0.00000 0.00000 0.00000 -0.09378 0.00000 0.00000 -0.09378 0.00000 0.00000 0.00000 0.18756 0.00000 0.00000 0.18756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74517 *10**21 V / m**2 V20 TOT/SRF= -1.51136 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87258 0.00000 0.00000 0.87258 0.00000 0.00000 0.00000 0.87258 0.00000 0.00000 0.87258 0.00000 0.00000 0.00000 -1.74517 0.00000 0.00000 -1.74517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.198 0.000 0.000 -545.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.297 0.000 0.000 -156.297 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274442E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274442E-01 :DEN : DENSITY INTEGRALS = -6269.132848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41206 -0.39354 v5,v5c,v5x -1.31623 -0.56205 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972930 -3.5972930 -3.5920906 -3.5920906 -3.5870698 :EIG00006: -3.5859354 -3.4737999 -3.4735188 -2.2206937 -2.2205788 :EIG00011: -2.2199844 -2.2199631 -2.2199404 -2.2199404 -2.2198502 :EIG00016: -2.2198502 -2.2189547 -2.2189166 -1.4116004 -1.4116004 :EIG00021: -1.4103740 -1.4100130 -1.4100130 -1.4087310 -0.5270631 :EIG00026: -0.4353873 -0.0143519 0.0531012 0.0977125 0.0977125 :EIG00031: 0.1385803 0.1765139 0.1765139 0.2458179 0.2477863 :EIG00036: 0.2867161 0.3134500 0.3134500 0.3298028 0.4281004 :EIG00041: 0.4752829 0.5163298 0.5163298 0.6300224 0.6611075 :EIG00046: 0.7265563 0.7983245 0.7983245 0.8242804 0.9734738 :EIG00051: 1.0542289 1.1097743 1.1259275 1.1259275 1.1567242 :EIG00056: 1.1567242 1.2009992 1.2391401 1.2898832 1.4046573 :EIG00061: 1.4046573 1.4630295 1.4630295 1.4714253 1.5007264 :EIG00066: 1.5787504 1.5993774 1.6442134 1.6442134 1.7027622 :EIG00071: 1.7306008 1.8856502 1.9289825 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083770 0.136421 2.00000000 :BAN00031: 31 0.107295 0.179197 2.00000000 :BAN00032: 32 0.126123 0.179197 2.00000000 :BAN00033: 33 0.158770 0.212037 2.00000000 :BAN00034: 34 0.182473 0.247076 2.00000000 :BAN00035: 35 0.188164 0.284035 2.00000000 :BAN00036: 36 0.189353 0.286722 2.00000000 :BAN00037: 37 0.238387 0.315252 1.92239012 :BAN00038: 38 0.238387 0.315688 1.89222939 :BAN00039: 39 0.268115 0.406233 0.10463873 :BAN00040: 40 0.268311 0.429831 0.08074176 :BAN00041: 41 0.351540 0.512903 0.00000000 :BAN00042: 42 0.351540 0.516330 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538912 0.751354 0.00000000 :BAN00045: 45 0.615236 0.784030 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2155 0.0277 2.1324 4.3183 0.0000 1.3388 1.2580 1.2026 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5533 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3868 0.0991 6.1462 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.197746 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1004 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.744798 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490191 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989088535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492607083 Ry :2S 001: 2S -59.416251714 Ry :2PP001: 2P* -51.118519784 Ry :2P 001: 2P -50.201092225 Ry :3S 001: 3S -6.085599447 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.876 0.000 0.000 426.876 :1S 002: 1S -860.325466657 Ry :2S 002: 2S -108.457590675 Ry :2PP002: 2P* -96.814181085 Ry :2P 002: 2P -94.126891616 Ry :3S 002: 3S -13.214190471 Ry :3PP002: 3P* -9.303131346 Ry :3P 002: 3P -8.934070776 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.626 0.000 0.000 58.626 :1S 003: 1S -75.265946941 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839440 0.000000 14883.121571 14888.961011 :RTO002: 2 39.081398 0.000000 34991.584674 35030.666072 :RTO003: 3 50.243348 0.000000 823.004834 873.248182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478323 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000801 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0002438 for atom 1 spin 1) 0.0001205 :BIG check (qbig,qrms,qtot) 0.813D-04 0.106D-03 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000211 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000563 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.5200 Expected 0.0677 Next 0.1669 All 0.5099 :INFO : Bounds 0.110D+00 0.200D+00 0.599D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.183 RED 0.520 PRED 0.068 NEXT 0.167 :INFO : DMIXM and Projections 0.110D+00 0.167D+00 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.540D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.982D-03 |PRATT|= 0.309D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.322 0.000 0.000 -118.322 partial forces :FOR003: 3.ATOM 97.671 0.000 0.000 -97.671 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.322 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.322000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.671000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17772 *10**21 V / m**2 V20 TOT/SRF= 0.15391 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08886 0.00000 0.00000 -0.08886 0.00000 0.00000 0.00000 -0.08886 0.00000 0.00000 -0.08886 0.00000 0.00000 0.00000 0.17772 0.00000 0.00000 0.17772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74975 *10**21 V / m**2 V20 TOT/SRF= -1.51533 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87488 0.00000 0.00000 0.87488 0.00000 0.00000 0.00000 0.87488 0.00000 0.00000 0.87488 0.00000 0.00000 0.00000 -1.74975 0.00000 0.00000 -1.74975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.805 0.000 0.000 -544.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.313 0.000 0.000 -156.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274588E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274588E-01 :DEN : DENSITY INTEGRALS = -6269.134236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972640 -3.5972640 -3.5920615 -3.5920615 -3.5869912 :EIG00006: -3.5858567 -3.4738117 -3.4735306 -2.2206989 -2.2205840 :EIG00011: -2.2199895 -2.2199681 -2.2199445 -2.2199445 -2.2198542 :EIG00016: -2.2198542 -2.2189585 -2.2189204 -1.4116120 -1.4116120 :EIG00021: -1.4103853 -1.4100246 -1.4100246 -1.4087422 -0.5270563 :EIG00026: -0.4353837 -0.0143423 0.0531145 0.0977449 0.0977449 :EIG00031: 0.1386010 0.1765369 0.1765369 0.2458721 0.2478282 :EIG00036: 0.2867388 0.3134847 0.3134847 0.3298249 0.4281046 :EIG00041: 0.4752841 0.5163489 0.5163489 0.6300325 0.6611260 :EIG00046: 0.7265653 0.7983222 0.7983222 0.8242871 0.9734808 :EIG00051: 1.0542282 1.1097765 1.1259358 1.1259358 1.1567240 :EIG00056: 1.1567240 1.2009978 1.2391404 1.2898743 1.4046585 :EIG00061: 1.4046585 1.4630320 1.4630320 1.4714316 1.5007398 :EIG00066: 1.5787531 1.5993866 1.6442101 1.6442101 1.7027691 :EIG00071: 1.7306018 1.8856528 1.9289806 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083780 0.136431 2.00000000 :BAN00031: 31 0.107322 0.179201 2.00000000 :BAN00032: 32 0.126149 0.179201 2.00000000 :BAN00033: 33 0.158788 0.212068 2.00000000 :BAN00034: 34 0.182508 0.247131 2.00000000 :BAN00035: 35 0.188199 0.284074 2.00000000 :BAN00036: 36 0.189395 0.286745 2.00000000 :BAN00037: 37 0.238434 0.315286 1.92235278 :BAN00038: 38 0.238434 0.315723 1.89221516 :BAN00039: 39 0.268166 0.406254 0.10464309 :BAN00040: 40 0.268363 0.429838 0.08078559 :BAN00041: 41 0.351575 0.512922 0.00000000 :BAN00042: 42 0.351575 0.516349 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538912 0.751357 0.00000000 :BAN00045: 45 0.615245 0.784039 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2152 0.0277 2.1324 4.3183 0.0000 1.3386 1.2581 1.2027 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3869 0.0991 6.1460 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.213179 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6123 0.1004 0.0545 0.2119 0.0094 0.2262 :VZZ002: EFG INSIDE SPHERE 2 = -1.744239 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1283 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988162996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8427076459 = 26.1238064635 sum_i Sigma_oo(i)*n(i)/2= 81.6050985272 *n/2= 81.5936323526 :EORB -0.698373111956 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492584453 Ry :2S 001: 2S -59.416214626 Ry :2PP001: 2P* -51.118484610 Ry :2P 001: 2P -50.201056878 Ry :3S 001: 3S -6.085553149 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.636 0.000 0.000 426.636 :1S 002: 1S -860.325479355 Ry :2S 002: 2S -108.457600769 Ry :2PP002: 2P* -96.814191653 Ry :2P 002: 2P -94.126902127 Ry :3S 002: 3S -13.214195284 Ry :3PP002: 3P* -9.303136126 Ry :3P 002: 3P -8.934075465 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.631 0.000 0.000 58.631 :1S 003: 1S -75.265954062 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839291 0.000000 14883.121748 14888.961039 :RTO002: 2 39.081560 0.000000 34991.584894 35030.666454 :RTO003: 3 50.243520 0.000000 823.004794 873.248314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000444 for atom 1 spin 1) 0.0000199 :BIG check (qbig,qrms,qtot) 0.148D-04 0.187D-04 0.199D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00424 DISTAN 0.0000079 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000102 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.2944 Expected 0.1669 Next 0.5688 All 0.1896 :INFO : Bounds 0.219D+00 0.200D+00 0.176D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 4.964 RED 0.294 PRED 0.167 NEXT 0.569 :INFO : DMIXM and Projections 0.176D+00 0.569D+00 :DIRP : |BROYD|= 0.813D-04 |PRATT|= 0.311D-04 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.938D-04 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.169 0.000 0.000 -118.169 partial forces :FOR003: 3.ATOM 97.682 0.000 0.000 -97.682 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.169 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.169000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.682000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17777 *10**21 V / m**2 V20 TOT/SRF= 0.15395 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08889 0.00000 0.00000 -0.08889 0.00000 0.00000 0.00000 -0.08889 0.00000 0.00000 -0.08889 0.00000 0.00000 0.00000 0.17777 0.00000 0.00000 0.17777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74937 *10**21 V / m**2 V20 TOT/SRF= -1.51500 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87469 0.00000 0.00000 0.87469 0.00000 0.00000 0.00000 0.87469 0.00000 0.00000 0.87469 0.00000 0.00000 0.00000 -1.74937 0.00000 0.00000 -1.74937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51130 *10**21 V / m**2 V20 TOT/SRF= -0.44280 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 -0.51130 0.00000 0.00000 -0.51130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.608 0.000 0.000 -544.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.349 0.000 0.000 -156.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :DEN : DENSITY INTEGRALS = -6269.134345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31621 -0.56202 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972627 -3.5972627 -3.5920602 -3.5920602 -3.5869926 :EIG00006: -3.5858581 -3.4738152 -3.4735340 -2.2206960 -2.2205810 :EIG00011: -2.2199865 -2.2199652 -2.2199418 -2.2199418 -2.2198515 :EIG00016: -2.2198515 -2.2189559 -2.2189177 -1.4116157 -1.4116157 :EIG00021: -1.4103885 -1.4100283 -1.4100283 -1.4087454 -0.5270531 :EIG00026: -0.4353811 -0.0143416 0.0531171 0.0977470 0.0977470 :EIG00031: 0.1386040 0.1765394 0.1765394 0.2458724 0.2478276 :EIG00036: 0.2867410 0.3134863 0.3134863 0.3298271 0.4281052 :EIG00041: 0.4752842 0.5163497 0.5163497 0.6300341 0.6611268 :EIG00046: 0.7265667 0.7983218 0.7983218 0.8242879 0.9734804 :EIG00051: 1.0542278 1.1097763 1.1259387 1.1259387 1.1567238 :EIG00056: 1.1567238 1.2009981 1.2391422 1.2898715 1.4046579 :EIG00061: 1.4046579 1.4630328 1.4630328 1.4714317 1.5007422 :EIG00066: 1.5787531 1.5993879 1.6442087 1.6442087 1.7027694 :EIG00071: 1.7306015 1.8856538 1.9289812 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083783 0.136433 2.00000000 :BAN00031: 31 0.107324 0.179203 2.00000000 :BAN00032: 32 0.126152 0.179203 2.00000000 :BAN00033: 33 0.158790 0.212070 2.00000000 :BAN00034: 34 0.182510 0.247131 2.00000000 :BAN00035: 35 0.188201 0.284074 2.00000000 :BAN00036: 36 0.189396 0.286747 2.00000000 :BAN00037: 37 0.238435 0.315288 1.92235385 :BAN00038: 38 0.238435 0.315725 1.89221446 :BAN00039: 39 0.268167 0.406255 0.10464605 :BAN00040: 40 0.268363 0.429838 0.08078565 :BAN00041: 41 0.351576 0.512922 0.00000000 :BAN00042: 42 0.351576 0.516350 0.00000000 :BAN00043: 43 0.515081 0.681190 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615244 0.784041 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1470 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248466 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734763 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254777 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490558 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988441252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492585210 Ry :2S 001: 2S -59.416216912 Ry :2PP001: 2P* -51.118486717 Ry :2P 001: 2P -50.201059003 Ry :3S 001: 3S -6.085553023 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.497 0.000 0.000 426.497 :1S 002: 1S -860.325475914 Ry :2S 002: 2S -108.457598009 Ry :2PP002: 2P* -96.814188803 Ry :2P 002: 2P -94.126899286 Ry :3S 002: 3S -13.214192477 Ry :3PP002: 3P* -9.303133307 Ry :3P 002: 3P -8.934072636 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.637 0.000 0.000 58.637 :1S 003: 1S -75.265958054 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839344 0.000000 14883.121868 14888.961211 :RTO002: 2 39.079687 0.000000 34991.584886 35030.664573 :RTO003: 3 50.243368 0.000000 823.004797 873.248165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002765 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000768 :DIS : CHARGE DISTANCE ( 0.0007843 for atom 1 spin 1) 0.0003792 :BIG check (qbig,qrms,qtot) 0.261D-03 0.341D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001854 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 14.4248 Expected 0.5688 Next 0.0435 All 17.3887 :INFO : Bounds 0.879D-01 0.200D+00 0.230D+01 0.879D-01 :DIRM : MEMORY 8/8 RESCALE 5.018 RED 14.425 PRED 0.569 NEXT 0.043 :INFO : DMIXM and Projections 0.879D-01 0.435D-01 :DIRP : |BROYD|= 0.594D-04 |PRATT|= 0.146D-03 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.816D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.111 0.000 0.000 -118.111 partial forces :FOR003: 3.ATOM 97.712 0.000 0.000 -97.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.712000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17780 *10**21 V / m**2 V20 TOT/SRF= 0.15398 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08890 0.00000 0.00000 -0.08890 0.00000 0.00000 0.00000 -0.08890 0.00000 0.00000 -0.08890 0.00000 0.00000 0.00000 0.17780 0.00000 0.00000 0.17780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74938 *10**21 V / m**2 V20 TOT/SRF= -1.51501 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87469 0.00000 0.00000 0.87469 0.00000 0.00000 0.00000 0.87469 0.00000 0.00000 0.87469 0.00000 0.00000 0.00000 -1.74938 0.00000 0.00000 -1.74938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51117 *10**21 V / m**2 V20 TOT/SRF= -0.44269 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 -0.51117 0.00000 0.00000 -0.51117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.773 0.000 0.000 -544.773 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.326 0.000 0.000 -156.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901743E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274576E-01 :DEN : DENSITY INTEGRALS = -6269.134303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972638 -3.5972638 -3.5920613 -3.5920613 -3.5869938 :EIG00006: -3.5858593 -3.4738123 -3.4735312 -2.2206977 -2.2205828 :EIG00011: -2.2199883 -2.2199669 -2.2199434 -2.2199434 -2.2198532 :EIG00016: -2.2198532 -2.2189575 -2.2189193 -1.4116127 -1.4116127 :EIG00021: -1.4103858 -1.4100253 -1.4100253 -1.4087427 -0.5270554 :EIG00026: -0.4353828 -0.0143423 0.0531152 0.0977448 0.0977448 :EIG00031: 0.1386017 0.1765372 0.1765372 0.2458708 0.2478269 :EIG00036: 0.2867394 0.3134844 0.3134844 0.3298255 0.4281049 :EIG00041: 0.4752840 0.5163488 0.5163488 0.6300329 0.6611256 :EIG00046: 0.7265656 0.7983221 0.7983221 0.8242870 0.9734799 :EIG00051: 1.0542281 1.1097764 1.1259366 1.1259366 1.1567237 :EIG00056: 1.1567237 1.2009981 1.2391412 1.2898738 1.4046584 :EIG00061: 1.4046584 1.4630322 1.4630322 1.4714314 1.5007401 :EIG00066: 1.5787530 1.5993867 1.6442096 1.6442096 1.7027686 :EIG00071: 1.7306017 1.8856530 1.9289810 1.9375107 1.9375107 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083781 0.136432 2.00000000 :BAN00031: 31 0.107322 0.179202 2.00000000 :BAN00032: 32 0.126149 0.179202 2.00000000 :BAN00033: 33 0.158788 0.212068 2.00000000 :BAN00034: 34 0.182508 0.247129 2.00000000 :BAN00035: 35 0.188199 0.284073 2.00000000 :BAN00036: 36 0.189395 0.286745 2.00000000 :BAN00037: 37 0.238433 0.315286 1.92235545 :BAN00038: 38 0.238433 0.315723 1.89221676 :BAN00039: 39 0.268165 0.406254 0.10464519 :BAN00040: 40 0.268362 0.429838 0.08078504 :BAN00041: 41 0.351574 0.512921 0.00000000 :BAN00042: 42 0.351574 0.516349 0.00000000 :BAN00043: 43 0.515081 0.681190 0.00000000 :BAN00044: 44 0.538911 0.751358 0.00000000 :BAN00045: 45 0.615245 0.784039 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248399 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734765 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490540 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988493196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492581620 Ry :2S 001: 2S -59.416214211 Ry :2PP001: 2P* -51.118483870 Ry :2P 001: 2P -50.201056168 Ry :3S 001: 3S -6.085553995 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.610 0.000 0.000 426.610 :1S 002: 1S -860.325477926 Ry :2S 002: 2S -108.457599655 Ry :2PP002: 2P* -96.814190497 Ry :2P 002: 2P -94.126900975 Ry :3S 002: 3S -13.214194155 Ry :3PP002: 3P* -9.303134993 Ry :3P 002: 3P -8.934074328 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.632 0.000 0.000 58.632 :1S 003: 1S -75.265954363 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839367 0.000000 14883.121752 14888.961119 :RTO002: 2 39.079719 0.000000 34991.584880 35030.664599 :RTO003: 3 50.243326 0.000000 823.004798 873.248124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DIS : CHARGE DISTANCE ( 0.0007856 for atom 1 spin 1) 0.0003797 :BIG check (qbig,qrms,qtot) 0.262D-03 0.341D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000723 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001842 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9899 Expected 0.0435 Next 0.0210 All 0.9936 :INFO : Bounds 0.885D-01 0.200D+00 0.476D+01 0.885D-01 :DIRM : MEMORY 8/8 RESCALE 5.035 RED 0.990 PRED 0.043 NEXT 0.021 :INFO : DMIXM and Projections 0.885D-01 0.210D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.146D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.272D-03 |PRATT|= 0.816D-03 ANGLE= 117.7 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068878 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.163 0.000 0.000 -118.163 partial forces :FOR003: 3.ATOM 97.694 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.694000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17762 *10**21 V / m**2 V20 TOT/SRF= 0.15382 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08881 0.00000 0.00000 -0.08881 0.00000 0.00000 0.00000 -0.08881 0.00000 0.00000 -0.08881 0.00000 0.00000 0.00000 0.17762 0.00000 0.00000 0.17762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74931 *10**21 V / m**2 V20 TOT/SRF= -1.51495 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87466 0.00000 0.00000 0.87466 0.00000 0.00000 0.00000 0.87466 0.00000 0.00000 0.87466 0.00000 0.00000 0.00000 -1.74931 0.00000 0.00000 -1.74931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51144 *10**21 V / m**2 V20 TOT/SRF= -0.44292 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 -0.51144 0.00000 0.00000 -0.51144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.512 0.000 0.000 -544.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.359 0.000 0.000 -156.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901443E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :DEN : DENSITY INTEGRALS = -6269.134151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39353 v5,v5c,v5x -1.31621 -0.56202 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972669 -3.5972669 -3.5920644 -3.5920644 -3.5869967 :EIG00006: -3.5858623 -3.4738156 -3.4735345 -2.2206946 -2.2205796 :EIG00011: -2.2199852 -2.2199638 -2.2199405 -2.2199405 -2.2198503 :EIG00016: -2.2198503 -2.2189547 -2.2189165 -1.4116162 -1.4116162 :EIG00021: -1.4103888 -1.4100288 -1.4100288 -1.4087457 -0.5270521 :EIG00026: -0.4353802 -0.0143419 0.0531160 0.0977458 0.0977458 :EIG00031: 0.1386015 0.1765389 0.1765389 0.2458697 0.2478252 :EIG00036: 0.2867375 0.3134846 0.3134846 0.3298235 0.4281049 :EIG00041: 0.4752846 0.5163487 0.5163487 0.6300331 0.6611266 :EIG00046: 0.7265673 0.7983218 0.7983218 0.8242881 0.9734810 :EIG00051: 1.0542275 1.1097762 1.1259393 1.1259393 1.1567239 :EIG00056: 1.1567239 1.2009981 1.2391429 1.2898707 1.4046576 :EIG00061: 1.4046576 1.4630329 1.4630329 1.4714322 1.5007423 :EIG00066: 1.5787525 1.5993881 1.6442086 1.6442086 1.7027698 :EIG00071: 1.7306014 1.8856541 1.9289815 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083783 0.136433 2.00000000 :BAN00031: 31 0.107323 0.179203 2.00000000 :BAN00032: 32 0.126151 0.179203 2.00000000 :BAN00033: 33 0.158790 0.212068 2.00000000 :BAN00034: 34 0.182508 0.247128 2.00000000 :BAN00035: 35 0.188200 0.284072 2.00000000 :BAN00036: 36 0.189394 0.286743 2.00000000 :BAN00037: 37 0.238432 0.315286 1.92235141 :BAN00038: 38 0.238432 0.315723 1.89221085 :BAN00039: 39 0.268164 0.406253 0.10464269 :BAN00040: 40 0.268360 0.429838 0.08078202 :BAN00041: 41 0.351573 0.512921 0.00000000 :BAN00042: 42 0.351573 0.516349 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615243 0.784041 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248480 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734795 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490558 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988504870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492593721 Ry :2S 001: 2S -59.416225046 Ry :2PP001: 2P* -51.118494933 Ry :2P 001: 2P -50.201067213 Ry :3S 001: 3S -6.085557463 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.422 0.000 0.000 426.422 :1S 002: 1S -860.325474209 Ry :2S 002: 2S -108.457596717 Ry :2PP002: 2P* -96.814187456 Ry :2P 002: 2P -94.126897943 Ry :3S 002: 3S -13.214191197 Ry :3PP002: 3P* -9.303132018 Ry :3P 002: 3P -8.934071341 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265958619 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839339 0.000000 14883.121996 14888.961335 :RTO002: 2 39.079653 0.000000 34991.584888 35030.664541 :RTO003: 3 50.243372 0.000000 823.004795 873.248167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068878 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0008109 for atom 1 spin 1) 0.0003924 :BIG check (qbig,qrms,qtot) 0.270D-03 0.353D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001919 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0425 Expected 0.0210 Next 0.0207 All 1.0415 :INFO : Bounds 0.849D-01 0.200D+00 0.484D+01 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 5.056 RED 1.043 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.849D-01 0.207D-01 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.147D-03 ANGLE= 96.8 DEGREES :DIRB : |BROYD|= 0.467D-04 |PRATT|= 0.817D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.090 0.000 0.000 -118.090 partial forces :FOR003: 3.ATOM 97.720 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.720000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17812 *10**21 V / m**2 V20 TOT/SRF= 0.15426 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08906 0.00000 0.00000 -0.08906 0.00000 0.00000 0.00000 -0.08906 0.00000 0.00000 -0.08906 0.00000 0.00000 0.00000 0.17812 0.00000 0.00000 0.17812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74945 *10**21 V / m**2 V20 TOT/SRF= -1.51507 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87473 0.00000 0.00000 0.87473 0.00000 0.00000 0.00000 0.87473 0.00000 0.00000 0.87473 0.00000 0.00000 0.00000 -1.74945 0.00000 0.00000 -1.74945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51141 *10**21 V / m**2 V20 TOT/SRF= -0.44290 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 -0.51141 0.00000 0.00000 -0.51141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.536 0.000 0.000 -544.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.351 0.000 0.000 -156.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901433E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274643E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274643E-01 :DEN : DENSITY INTEGRALS = -6269.134170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39352 v5,v5c,v5x -1.31621 -0.56202 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972664 -3.5972664 -3.5920640 -3.5920640 -3.5869966 :EIG00006: -3.5858621 -3.4738155 -3.4735344 -2.2206945 -2.2205795 :EIG00011: -2.2199850 -2.2199636 -2.2199403 -2.2199403 -2.2198501 :EIG00016: -2.2198501 -2.2189545 -2.2189163 -1.4116161 -1.4116161 :EIG00021: -1.4103888 -1.4100287 -1.4100287 -1.4087457 -0.5270525 :EIG00026: -0.4353804 -0.0143418 0.0531160 0.0977456 0.0977456 :EIG00031: 0.1386016 0.1765386 0.1765386 0.2458696 0.2478254 :EIG00036: 0.2867378 0.3134845 0.3134845 0.3298239 0.4281049 :EIG00041: 0.4752849 0.5163487 0.5163487 0.6300330 0.6611267 :EIG00046: 0.7265671 0.7983220 0.7983220 0.8242882 0.9734819 :EIG00051: 1.0542277 1.1097765 1.1259388 1.1259388 1.1567243 :EIG00056: 1.1567243 1.2009981 1.2391425 1.2898711 1.4046576 :EIG00061: 1.4046576 1.4630327 1.4630327 1.4714323 1.5007418 :EIG00066: 1.5787528 1.5993879 1.6442090 1.6442090 1.7027705 :EIG00071: 1.7306014 1.8856541 1.9289813 1.9375113 1.9375113 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083782 0.136433 2.00000000 :BAN00031: 31 0.107323 0.179203 2.00000000 :BAN00032: 32 0.126150 0.179203 2.00000000 :BAN00033: 33 0.158789 0.212068 2.00000000 :BAN00034: 34 0.182508 0.247128 2.00000000 :BAN00035: 35 0.188200 0.284072 2.00000000 :BAN00036: 36 0.189394 0.286744 2.00000000 :BAN00037: 37 0.238432 0.315286 1.92235241 :BAN00038: 38 0.238432 0.315723 1.89221203 :BAN00039: 39 0.268164 0.406253 0.10464320 :BAN00040: 40 0.268360 0.429838 0.08078236 :BAN00041: 41 0.351573 0.512921 0.00000000 :BAN00042: 42 0.351573 0.516349 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615244 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248393 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734812 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490556 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000003 :SUM : SUM OF EIGENVALUES = -115.988497599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492594542 Ry :2S 001: 2S -59.416224938 Ry :2PP001: 2P* -51.118494945 Ry :2P 001: 2P -50.201067213 Ry :3S 001: 3S -6.085557080 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.437 0.000 0.000 426.437 :1S 002: 1S -860.325473455 Ry :2S 002: 2S -108.457596017 Ry :2PP002: 2P* -96.814186738 Ry :2P 002: 2P -94.126897228 Ry :3S 002: 3S -13.214190977 Ry :3PP002: 3P* -9.303131805 Ry :3P 002: 3P -8.934071139 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265959371 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839342 0.000000 14883.121968 14888.961310 :RTO002: 2 39.079655 0.000000 34991.584881 35030.664536 :RTO003: 3 50.243373 0.000000 823.004795 873.248169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DIS : CHARGE DISTANCE ( 0.0008082 for atom 1 spin 1) 0.0003914 :BIG check (qbig,qrms,qtot) 0.269D-03 0.351D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001913 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0004 Expected 0.0207 Next 0.0210 All 0.9974 :INFO : Bounds 0.852D-01 0.200D+00 0.476D+01 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 5.057 RED 1.000 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.852D-01 0.210D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.147D-03 ANGLE= 79.0 DEGREES :DIRB : |BROYD|= 0.386D-04 |PRATT|= 0.817D-03 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.099 0.000 0.000 -118.099 partial forces :FOR003: 3.ATOM 97.712 0.000 0.000 -97.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.099 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.712000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17771 *10**21 V / m**2 V20 TOT/SRF= 0.15390 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08885 0.00000 0.00000 -0.08885 0.00000 0.00000 0.00000 -0.08885 0.00000 0.00000 -0.08885 0.00000 0.00000 0.00000 0.17771 0.00000 0.00000 0.17771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74933 *10**21 V / m**2 V20 TOT/SRF= -1.51497 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87467 0.00000 0.00000 0.87467 0.00000 0.00000 0.00000 0.87467 0.00000 0.00000 0.87467 0.00000 0.00000 0.00000 -1.74933 0.00000 0.00000 -1.74933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51142 *10**21 V / m**2 V20 TOT/SRF= -0.44290 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 -0.51142 0.00000 0.00000 -0.51142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.521 0.000 0.000 -544.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.356 0.000 0.000 -156.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274627E-01 :DEN : DENSITY INTEGRALS = -6269.134111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39353 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972673 -3.5972673 -3.5920649 -3.5920649 -3.5869971 :EIG00006: -3.5858626 -3.4738154 -3.4735343 -2.2206948 -2.2205798 :EIG00011: -2.2199853 -2.2199640 -2.2199407 -2.2199407 -2.2198504 :EIG00016: -2.2198504 -2.2189548 -2.2189166 -1.4116160 -1.4116160 :EIG00021: -1.4103886 -1.4100286 -1.4100286 -1.4087456 -0.5270523 :EIG00026: -0.4353804 -0.0143419 0.0531158 0.0977454 0.0977454 :EIG00031: 0.1386010 0.1765386 0.1765386 0.2458693 0.2478250 :EIG00036: 0.2867371 0.3134842 0.3134842 0.3298231 0.4281048 :EIG00041: 0.4752846 0.5163485 0.5163485 0.6300329 0.6611265 :EIG00046: 0.7265672 0.7983218 0.7983218 0.8242880 0.9734811 :EIG00051: 1.0542275 1.1097762 1.1259390 1.1259390 1.1567239 :EIG00056: 1.1567239 1.2009980 1.2391427 1.2898709 1.4046576 :EIG00061: 1.4046576 1.4630328 1.4630328 1.4714321 1.5007421 :EIG00066: 1.5787525 1.5993880 1.6442087 1.6442087 1.7027698 :EIG00071: 1.7306014 1.8856541 1.9289814 1.9375111 1.9375111 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083782 0.136433 2.00000000 :BAN00031: 31 0.107323 0.179203 2.00000000 :BAN00032: 32 0.126150 0.179203 2.00000000 :BAN00033: 33 0.158789 0.212067 2.00000000 :BAN00034: 34 0.182507 0.247128 2.00000000 :BAN00035: 35 0.188199 0.284072 2.00000000 :BAN00036: 36 0.189394 0.286743 2.00000000 :BAN00037: 37 0.238431 0.315286 1.92235237 :BAN00038: 38 0.238431 0.315723 1.89221217 :BAN00039: 39 0.268164 0.406253 0.10464347 :BAN00040: 40 0.268360 0.429838 0.08078245 :BAN00041: 41 0.351572 0.512921 0.00000000 :BAN00042: 42 0.351572 0.516349 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615243 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248492 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734797 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490555 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988518656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492595104 Ry :2S 001: 2S -59.416225901 Ry :2PP001: 2P* -51.118495861 Ry :2P 001: 2P -50.201068133 Ry :3S 001: 3S -6.085557878 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.429 0.000 0.000 426.429 :1S 002: 1S -860.325474315 Ry :2S 002: 2S -108.457596793 Ry :2PP002: 2P* -96.814187534 Ry :2P 002: 2P -94.126898021 Ry :3S 002: 3S -13.214191356 Ry :3PP002: 3P* -9.303132178 Ry :3P 002: 3P -8.934071504 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265958696 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839341 0.000000 14883.122004 14888.961345 :RTO002: 2 39.079656 0.000000 34991.584889 35030.664545 :RTO003: 3 50.243370 0.000000 823.004795 873.248165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000798 :DIS : CHARGE DISTANCE ( 0.0008125 for atom 1 spin 1) 0.0003931 :BIG check (qbig,qrms,qtot) 0.271D-03 0.353D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001922 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 1.0005 Expected 0.0210 Next 0.0174 All 1.0042 :INFO : Bounds 0.848D-01 0.200D+00 0.575D+01 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 5.058 RED 1.001 PRED 0.021 NEXT 0.017 :INFO : DMIXM and Projections 0.848D-01 0.174D-01 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.146D-03 ANGLE= 110.6 DEGREES :DIRB : |BROYD|= 0.769D-04 |PRATT|= 0.817D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479147 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.092 0.000 0.000 -118.092 partial forces :FOR003: 3.ATOM 97.717 0.000 0.000 -97.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.092 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.717000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17752 *10**21 V / m**2 V20 TOT/SRF= 0.15374 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08876 0.00000 0.00000 -0.08876 0.00000 0.00000 0.00000 -0.08876 0.00000 0.00000 -0.08876 0.00000 0.00000 0.00000 0.17752 0.00000 0.00000 0.17752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74945 *10**21 V / m**2 V20 TOT/SRF= -1.51507 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87472 0.00000 0.00000 0.87472 0.00000 0.00000 0.00000 0.87472 0.00000 0.00000 0.87472 0.00000 0.00000 0.00000 -1.74945 0.00000 0.00000 -1.74945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51153 *10**21 V / m**2 V20 TOT/SRF= -0.44299 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 -0.51153 0.00000 0.00000 -0.51153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.536 0.000 0.000 -544.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.355 0.000 0.000 -156.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274644E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274644E-01 :DEN : DENSITY INTEGRALS = -6269.134278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39352 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972669 -3.5972669 -3.5920644 -3.5920644 -3.5869964 :EIG00006: -3.5858620 -3.4738150 -3.4735338 -2.2206938 -2.2205789 :EIG00011: -2.2199844 -2.2199630 -2.2199397 -2.2199397 -2.2198495 :EIG00016: -2.2198495 -2.2189539 -2.2189157 -1.4116156 -1.4116156 :EIG00021: -1.4103881 -1.4100281 -1.4100281 -1.4087450 -0.5270522 :EIG00026: -0.4353800 -0.0143418 0.0531157 0.0977457 0.0977457 :EIG00031: 0.1386011 0.1765388 0.1765388 0.2458697 0.2478255 :EIG00036: 0.2867372 0.3134845 0.3134845 0.3298233 0.4281051 :EIG00041: 0.4752850 0.5163490 0.5163490 0.6300328 0.6611269 :EIG00046: 0.7265676 0.7983219 0.7983219 0.8242881 0.9734819 :EIG00051: 1.0542276 1.1097767 1.1259390 1.1259390 1.1567242 :EIG00056: 1.1567242 1.2009982 1.2391429 1.2898710 1.4046578 :EIG00061: 1.4046578 1.4630328 1.4630328 1.4714327 1.5007415 :EIG00066: 1.5787527 1.5993878 1.6442089 1.6442089 1.7027705 :EIG00071: 1.7306014 1.8856540 1.9289814 1.9375112 1.9375112 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083782 0.136433 2.00000000 :BAN00031: 31 0.107323 0.179203 2.00000000 :BAN00032: 32 0.126150 0.179203 2.00000000 :BAN00033: 33 0.158790 0.212067 2.00000000 :BAN00034: 34 0.182507 0.247128 2.00000000 :BAN00035: 35 0.188200 0.284072 2.00000000 :BAN00036: 36 0.189394 0.286743 2.00000000 :BAN00037: 37 0.238432 0.315286 1.92235178 :BAN00038: 38 0.238432 0.315723 1.89221154 :BAN00039: 39 0.268164 0.406253 0.10464258 :BAN00040: 40 0.268360 0.429838 0.08078223 :BAN00041: 41 0.351573 0.512922 0.00000000 :BAN00042: 42 0.351573 0.516349 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615244 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248561 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734795 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490560 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988479661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492589187 Ry :2S 001: 2S -59.416222608 Ry :2PP001: 2P* -51.118492194 Ry :2P 001: 2P -50.201064501 Ry :3S 001: 3S -6.085557324 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.426 0.000 0.000 426.426 :1S 002: 1S -860.325472957 Ry :2S 002: 2S -108.457595718 Ry :2PP002: 2P* -96.814186420 Ry :2P 002: 2P -94.126896912 Ry :3S 002: 3S -13.214190383 Ry :3PP002: 3P* -9.303131205 Ry :3P 002: 3P -8.934070530 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265957116 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839344 0.000000 14883.121907 14888.961251 :RTO002: 2 39.079641 0.000000 34991.584864 35030.664504 :RTO003: 3 50.243362 0.000000 823.004791 873.248153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479147 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000804 :DIS : CHARGE DISTANCE ( 0.0008108 for atom 1 spin 1) 0.0003937 :BIG check (qbig,qrms,qtot) 0.270D-03 0.353D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000762 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001919 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 1.0040 Expected 0.0174 Next 0.0164 All 0.9989 :INFO : Bounds 0.849D-01 0.200D+00 0.609D+01 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 5.035 RED 1.004 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.849D-01 0.164D-01 :DIRP : |BROYD|= 0.755D-05 |PRATT|= 0.147D-03 ANGLE= 97.4 DEGREES :DIRB : |BROYD|= 0.151D-04 |PRATT|= 0.816D-03 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.110 0.000 0.000 -118.110 partial forces :FOR003: 3.ATOM 97.716 0.000 0.000 -97.716 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.110 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.110000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.716000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17741 *10**21 V / m**2 V20 TOT/SRF= 0.15364 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08870 0.00000 0.00000 -0.08870 0.00000 0.00000 0.00000 -0.08870 0.00000 0.00000 -0.08870 0.00000 0.00000 0.00000 0.17741 0.00000 0.00000 0.17741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74950 *10**21 V / m**2 V20 TOT/SRF= -1.51512 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87475 0.00000 0.00000 0.87475 0.00000 0.00000 0.00000 0.87475 0.00000 0.00000 0.87475 0.00000 0.00000 0.00000 -1.74950 0.00000 0.00000 -1.74950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51154 *10**21 V / m**2 V20 TOT/SRF= -0.44301 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25577 0.00000 0.00000 0.25577 0.00000 0.00000 0.00000 0.25577 0.00000 0.00000 0.25577 0.00000 0.00000 0.00000 -0.51154 0.00000 0.00000 -0.51154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.538 0.000 0.000 -544.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.354 0.000 0.000 -156.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274646E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274646E-01 :DEN : DENSITY INTEGRALS = -6269.134273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39352 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972673 -3.5972673 -3.5920649 -3.5920649 -3.5869966 :EIG00006: -3.5858621 -3.4738148 -3.4735337 -2.2206939 -2.2205790 :EIG00011: -2.2199845 -2.2199631 -2.2199398 -2.2199398 -2.2198496 :EIG00016: -2.2198496 -2.2189539 -2.2189158 -1.4116154 -1.4116154 :EIG00021: -1.4103879 -1.4100280 -1.4100280 -1.4087448 -0.5270523 :EIG00026: -0.4353801 -0.0143418 0.0531154 0.0977455 0.0977455 :EIG00031: 0.1386006 0.1765386 0.1765386 0.2458695 0.2478253 :EIG00036: 0.2867367 0.3134843 0.3134843 0.3298229 0.4281050 :EIG00041: 0.4752850 0.5163488 0.5163488 0.6300326 0.6611269 :EIG00046: 0.7265675 0.7983219 0.7983219 0.8242881 0.9734821 :EIG00051: 1.0542275 1.1097766 1.1259388 1.1259388 1.1567242 :EIG00056: 1.1567242 1.2009982 1.2391428 1.2898710 1.4046577 :EIG00061: 1.4046577 1.4630327 1.4630327 1.4714328 1.5007412 :EIG00066: 1.5787526 1.5993876 1.6442090 1.6442090 1.7027705 :EIG00071: 1.7306014 1.8856539 1.9289814 1.9375111 1.9375111 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083782 0.136433 2.00000000 :BAN00031: 31 0.107323 0.179203 2.00000000 :BAN00032: 32 0.126150 0.179203 2.00000000 :BAN00033: 33 0.158789 0.212067 2.00000000 :BAN00034: 34 0.182507 0.247128 2.00000000 :BAN00035: 35 0.188199 0.284072 2.00000000 :BAN00036: 36 0.189394 0.286743 2.00000000 :BAN00037: 37 0.238432 0.315286 1.92235225 :BAN00038: 38 0.238432 0.315723 1.89221234 :BAN00039: 39 0.268164 0.406253 0.10464306 :BAN00040: 40 0.268360 0.429838 0.08078260 :BAN00041: 41 0.351572 0.512921 0.00000000 :BAN00042: 42 0.351572 0.516349 0.00000000 :BAN00043: 43 0.515082 0.681192 0.00000000 :BAN00044: 44 0.538911 0.751359 0.00000000 :BAN00045: 45 0.615243 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248647 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734789 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490560 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988490262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492588526 Ry :2S 001: 2S -59.416222486 Ry :2PP001: 2P* -51.118491996 Ry :2P 001: 2P -50.201064311 Ry :3S 001: 3S -6.085557685 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.425 0.000 0.000 426.425 :1S 002: 1S -860.325472787 Ry :2S 002: 2S -108.457595615 Ry :2PP002: 2P* -96.814186303 Ry :2P 002: 2P -94.126896797 Ry :3S 002: 3S -13.214190467 Ry :3PP002: 3P* -9.303131289 Ry :3P 002: 3P -8.934070617 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265957011 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839344 0.000000 14883.121880 14888.961225 :RTO002: 2 39.079642 0.000000 34991.584851 35030.664493 :RTO003: 3 50.243360 0.000000 823.004790 873.248149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0008128 for atom 1 spin 1) 0.0003946 :BIG check (qbig,qrms,qtot) 0.271D-03 0.354D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000763 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001923 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.0016 Expected 0.0164 Next 0.0098 All 1.0020 :INFO : Bounds 0.847D-01 0.200D+00 0.102D+02 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 5.010 RED 1.002 PRED 0.016 NEXT 0.010 :INFO : DMIXM and Projections 0.847D-01 0.984D-02 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.146D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.816D-03 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.113 0.000 0.000 -118.113 partial forces :FOR003: 3.ATOM 97.715 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.113 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.113000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.715000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17705 *10**21 V / m**2 V20 TOT/SRF= 0.15333 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08853 0.00000 0.00000 -0.08853 0.00000 0.00000 0.00000 -0.08853 0.00000 0.00000 -0.08853 0.00000 0.00000 0.00000 0.17705 0.00000 0.00000 0.17705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74978 *10**21 V / m**2 V20 TOT/SRF= -1.51536 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87489 0.00000 0.00000 0.87489 0.00000 0.00000 0.00000 0.87489 0.00000 0.00000 0.87489 0.00000 0.00000 0.00000 -1.74978 0.00000 0.00000 -1.74978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51156 *10**21 V / m**2 V20 TOT/SRF= -0.44303 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 -0.51156 0.00000 0.00000 -0.51156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.503 0.000 0.000 -544.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.354 0.000 0.000 -156.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901255E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901255E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :DEN : DENSITY INTEGRALS = -6269.134205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39352 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972688 -3.5972688 -3.5920663 -3.5920663 -3.5869973 :EIG00006: -3.5858629 -3.4738155 -3.4735344 -2.2206949 -2.2205800 :EIG00011: -2.2199855 -2.2199641 -2.2199407 -2.2199407 -2.2198504 :EIG00016: -2.2198504 -2.2189548 -2.2189166 -1.4116162 -1.4116162 :EIG00021: -1.4103886 -1.4100288 -1.4100288 -1.4087455 -0.5270531 :EIG00026: -0.4353811 -0.0143423 0.0531146 0.0977446 0.0977446 :EIG00031: 0.1385995 0.1765378 0.1765378 0.2458688 0.2478247 :EIG00036: 0.2867354 0.3134835 0.3134835 0.3298216 0.4281042 :EIG00041: 0.4752846 0.5163478 0.5163478 0.6300319 0.6611265 :EIG00046: 0.7265670 0.7983216 0.7983216 0.8242878 0.9734823 :EIG00051: 1.0542273 1.1097761 1.1259385 1.1259385 1.1567238 :EIG00056: 1.1567238 1.2009976 1.2391422 1.2898703 1.4046571 :EIG00061: 1.4046571 1.4630324 1.4630324 1.4714325 1.5007410 :EIG00066: 1.5787522 1.5993873 1.6442089 1.6442089 1.7027704 :EIG00071: 1.7306011 1.8856538 1.9289810 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083781 0.136432 2.00000000 :BAN00031: 31 0.107322 0.179202 2.00000000 :BAN00032: 32 0.126149 0.179202 2.00000000 :BAN00033: 33 0.158788 0.212066 2.00000000 :BAN00034: 34 0.182506 0.247127 2.00000000 :BAN00035: 35 0.188199 0.284071 2.00000000 :BAN00036: 36 0.189393 0.286741 2.00000000 :BAN00037: 37 0.238431 0.315285 1.92235370 :BAN00038: 38 0.238431 0.315722 1.89221473 :BAN00039: 39 0.268163 0.406252 0.10464531 :BAN00040: 40 0.268359 0.429837 0.08078413 :BAN00041: 41 0.351571 0.512920 0.00000000 :BAN00042: 42 0.351571 0.516348 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751358 0.00000000 :BAN00045: 45 0.615243 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.248850 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734776 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490559 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988557889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492586815 Ry :2S 001: 2S -59.416222382 Ry :2PP001: 2P* -51.118491675 Ry :2P 001: 2P -50.201064009 Ry :3S 001: 3S -6.085558920 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.404 0.000 0.000 426.404 :1S 002: 1S -860.325471646 Ry :2S 002: 2S -108.457594825 Ry :2PP002: 2P* -96.814185421 Ry :2P 002: 2P -94.126895926 Ry :3S 002: 3S -13.214191353 Ry :3PP002: 3P* -9.303132182 Ry :3P 002: 3P -8.934071539 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265959620 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839341 0.000000 14883.121754 14888.961095 :RTO002: 2 39.079665 0.000000 34991.584770 35030.664434 :RTO003: 3 50.243373 0.000000 823.004784 873.248157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002861 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000830 :DIS : CHARGE DISTANCE ( 0.0008186 for atom 1 spin 1) 0.0003959 :BIG check (qbig,qrms,qtot) 0.273D-03 0.356D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000759 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001932 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9997 Expected 0.0098 Next 0.0086 All 1.0044 :INFO : Bounds 0.844D-01 0.200D+00 0.116D+02 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 4.998 RED 1.000 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.844D-01 0.865D-02 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.145D-03 ANGLE= 124.3 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.816D-03 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.099 0.000 0.000 -118.099 partial forces :FOR003: 3.ATOM 97.715 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.099 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.715000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17659 *10**21 V / m**2 V20 TOT/SRF= 0.15293 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08829 0.00000 0.00000 -0.08829 0.00000 0.00000 0.00000 -0.08829 0.00000 0.00000 -0.08829 0.00000 0.00000 0.00000 0.17659 0.00000 0.00000 0.17659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74997 *10**21 V / m**2 V20 TOT/SRF= -1.51552 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87499 0.00000 0.00000 0.87499 0.00000 0.00000 0.00000 0.87499 0.00000 0.00000 0.87499 0.00000 0.00000 0.00000 -1.74997 0.00000 0.00000 -1.74997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51157 *10**21 V / m**2 V20 TOT/SRF= -0.44304 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 -0.51157 0.00000 0.00000 -0.51157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.494 0.000 0.000 -544.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.352 0.000 0.000 -156.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :DEN : DENSITY INTEGRALS = -6269.134195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41203 -0.39352 v5,v5c,v5x -1.31621 -0.56203 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972699 -3.5972699 -3.5920674 -3.5920674 -3.5869966 :EIG00006: -3.5858621 -3.4738154 -3.4735342 -2.2206949 -2.2205799 :EIG00011: -2.2199854 -2.2199641 -2.2199406 -2.2199406 -2.2198503 :EIG00016: -2.2198503 -2.2189547 -2.2189165 -1.4116161 -1.4116161 :EIG00021: -1.4103884 -1.4100286 -1.4100286 -1.4087454 -0.5270531 :EIG00026: -0.4353811 -0.0143424 0.0531141 0.0977446 0.0977446 :EIG00031: 0.1385985 0.1765377 0.1765377 0.2458690 0.2478249 :EIG00036: 0.2867342 0.3134834 0.3134834 0.3298203 0.4281040 :EIG00041: 0.4752847 0.5163478 0.5163478 0.6300315 0.6611267 :EIG00046: 0.7265672 0.7983215 0.7983215 0.8242879 0.9734825 :EIG00051: 1.0542272 1.1097761 1.1259384 1.1259384 1.1567238 :EIG00056: 1.1567238 1.2009975 1.2391422 1.2898703 1.4046571 :EIG00061: 1.4046571 1.4630324 1.4630324 1.4714328 1.5007409 :EIG00066: 1.5787520 1.5993873 1.6442089 1.6442089 1.7027705 :EIG00071: 1.7306011 1.8856537 1.9289809 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083781 0.136432 2.00000000 :BAN00031: 31 0.107322 0.179202 2.00000000 :BAN00032: 32 0.126149 0.179202 2.00000000 :BAN00033: 33 0.158788 0.212065 2.00000000 :BAN00034: 34 0.182506 0.247127 2.00000000 :BAN00035: 35 0.188199 0.284071 2.00000000 :BAN00036: 36 0.189393 0.286740 2.00000000 :BAN00037: 37 0.238431 0.315285 1.92235226 :BAN00038: 38 0.238431 0.315722 1.89221400 :BAN00039: 39 0.268163 0.406252 0.10464437 :BAN00040: 40 0.268359 0.429837 0.08078437 :BAN00041: 41 0.351571 0.512920 0.00000000 :BAN00042: 42 0.351571 0.516348 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538911 0.751358 0.00000000 :BAN00045: 45 0.615243 0.784040 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2163 0.0277 2.1323 4.3182 0.0000 1.3395 1.2594 1.2026 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1471 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.249393 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6120 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.734769 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490559 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988566049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492587229 Ry :2S 001: 2S -59.416222948 Ry :2PP001: 2P* -51.118492222 Ry :2P 001: 2P -50.201064558 Ry :3S 001: 3S -6.085559434 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.396 0.000 0.000 426.396 :1S 002: 1S -860.325471256 Ry :2S 002: 2S -108.457594502 Ry :2PP002: 2P* -96.814185084 Ry :2P 002: 2P -94.126895591 Ry :3S 002: 3S -13.214191253 Ry :3PP002: 3P* -9.303132084 Ry :3P 002: 3P -8.934071445 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265959323 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839341 0.000000 14883.121755 14888.961096 :RTO002: 2 39.079664 0.000000 34991.584757 35030.664421 :RTO003: 3 50.243370 0.000000 823.004782 873.248152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0008211 for atom 1 spin 1) 0.0003970 :BIG check (qbig,qrms,qtot) 0.274D-03 0.357D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000763 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001939 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0045 Expected 0.0086 Next 0.3880 All 1.0040 :INFO : Bounds 0.840D-01 0.200D+00 0.258D+00 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 5.258 RED 1.005 PRED 0.009 NEXT 0.388 :INFO : DMIXM and Projections 0.840D-01 0.388D+00 :DIRP : |BROYD|= 0.867D-03 |PRATT|= 0.152D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.208D-02 |PRATT|= 0.818D-03 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.098 0.000 0.000 -118.098 partial forces :FOR003: 3.ATOM 97.713 0.000 0.000 -97.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.098 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.713000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.20182 *10**21 V / m**2 V20 TOT/SRF= 0.17478 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10091 0.00000 0.00000 -0.10091 0.00000 0.00000 0.00000 -0.10091 0.00000 0.00000 -0.10091 0.00000 0.00000 0.00000 0.20182 0.00000 0.00000 0.20182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74243 *10**21 V / m**2 V20 TOT/SRF= -1.50899 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87122 0.00000 0.00000 0.87122 0.00000 0.00000 0.00000 0.87122 0.00000 0.00000 0.87122 0.00000 0.00000 0.00000 -1.74243 0.00000 0.00000 -1.74243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51044 *10**21 V / m**2 V20 TOT/SRF= -0.44206 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25522 0.00000 0.00000 0.25522 0.00000 0.00000 0.00000 0.25522 0.00000 0.00000 0.25522 0.00000 0.00000 0.00000 -0.51044 0.00000 0.00000 -0.51044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.371 0.000 0.000 -544.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.538 0.000 0.000 -156.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :DEN : DENSITY INTEGRALS = -6269.139869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39351 v5,v5c,v5x -1.31610 -0.56191 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970988 -3.5970988 -3.5918957 -3.5918957 -3.5869089 :EIG00006: -3.5857743 -3.4738555 -3.4735744 -2.2207005 -2.2205855 :EIG00011: -2.2199911 -2.2199698 -2.2199475 -2.2199475 -2.2198573 :EIG00016: -2.2198573 -2.2189623 -2.2189241 -1.4116560 -1.4116560 :EIG00021: -1.4104287 -1.4100686 -1.4100686 -1.4087856 -0.5270332 :EIG00026: -0.4353708 -0.0143226 0.0531992 0.0978128 0.0978128 :EIG00031: 0.1387452 0.1765906 0.1765906 0.2459512 0.2478840 :EIG00036: 0.2869008 0.3135617 0.3135617 0.3299899 0.4281280 :EIG00041: 0.4752814 0.5163893 0.5163893 0.6300931 0.6611464 :EIG00046: 0.7265692 0.7983238 0.7983238 0.8242956 0.9734735 :EIG00051: 1.0542329 1.1097784 1.1259645 1.1259645 1.1567252 :EIG00056: 1.1567252 1.2010059 1.2391459 1.2898497 1.4046584 :EIG00061: 1.4046584 1.4630390 1.4630390 1.4714233 1.5007796 :EIG00066: 1.5787775 1.5993996 1.6441968 1.6441968 1.7027766 :EIG00071: 1.7306013 1.8856645 1.9289799 1.9375135 1.9375135 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136477 2.00000000 :BAN00031: 31 0.107390 0.179221 2.00000000 :BAN00032: 32 0.126231 0.179221 2.00000000 :BAN00033: 33 0.158851 0.212196 2.00000000 :BAN00034: 34 0.182607 0.247214 2.00000000 :BAN00035: 35 0.188276 0.284130 2.00000000 :BAN00036: 36 0.189490 0.286907 2.00000000 :BAN00037: 37 0.238525 0.315363 1.92235513 :BAN00038: 38 0.238525 0.315800 1.89216879 :BAN00039: 39 0.268271 0.406311 0.10467413 :BAN00040: 40 0.268467 0.429871 0.08080195 :BAN00041: 41 0.351688 0.512961 0.00000000 :BAN00042: 42 0.351688 0.516389 0.00000000 :BAN00043: 43 0.515081 0.681176 0.00000000 :BAN00044: 44 0.538903 0.751368 0.00000000 :BAN00045: 45 0.615261 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3395 1.2590 1.2024 2.4146 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1463 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.225483 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734359 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985685362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8394782486 = 26.1227953511 sum_i Sigma_oo(i)*n(i)/2= 81.5987561588 *n/2= 81.5945732005 :EORB -0.698986126754 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492445889 Ry :2S 001: 2S -59.416060233 Ry :2PP001: 2P* -51.118332062 Ry :2P 001: 2P -50.200904166 Ry :3S 001: 3S -6.085412189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.562 0.000 0.000 426.562 :1S 002: 1S -860.325497515 Ry :2S 002: 2S -108.457614644 Ry :2PP002: 2P* -96.814206341 Ry :2P 002: 2P -94.126916718 Ry :3S 002: 3S -13.214198526 Ry :3PP002: 3P* -9.303139300 Ry :3P 002: 3P -8.934078454 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.687 0.000 0.000 58.687 :1S 003: 1S -75.266011072 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839037 0.000000 14883.120955 14888.959993 :RTO002: 2 39.079959 0.000000 34991.585507 35030.665466 :RTO003: 3 50.244021 0.000000 823.004920 873.248940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000525 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DIS : CHARGE DISTANCE ( 0.0001818 for atom 1 spin 1) 0.0000904 :BIG check (qbig,qrms,qtot) 0.606D-04 0.787D-04 0.904D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000392 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000664 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.4368 Expected 0.3880 Next 0.9927 All 0.3494 :INFO : Bounds 0.168D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.119 RED 0.437 PRED 0.388 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.914D-04 ANGLE= 47.6 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.342D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.809 0.000 0.000 -117.809 partial forces :FOR003: 3.ATOM 97.851 0.000 0.000 -97.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.809 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.851 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.809000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.851000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.20074 *10**21 V / m**2 V20 TOT/SRF= 0.17384 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10037 0.00000 0.00000 -0.10037 0.00000 0.00000 0.00000 -0.10037 0.00000 0.00000 -0.10037 0.00000 0.00000 0.00000 0.20074 0.00000 0.00000 0.20074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74225 *10**21 V / m**2 V20 TOT/SRF= -1.50883 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87112 0.00000 0.00000 0.87112 0.00000 0.00000 0.00000 0.87112 0.00000 0.00000 0.87112 0.00000 0.00000 0.00000 -1.74225 0.00000 0.00000 -1.74225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51090 *10**21 V / m**2 V20 TOT/SRF= -0.44245 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 -0.51090 0.00000 0.00000 -0.51090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.127 0.000 0.000 -544.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.565 0.000 0.000 -156.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903189E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903189E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :DEN : DENSITY INTEGRALS = -6269.139661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41197 -0.39350 v5,v5c,v5x -1.31609 -0.56190 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971009 -3.5971009 -3.5918979 -3.5918979 -3.5869077 :EIG00006: -3.5857732 -3.4738557 -3.4735746 -2.2207012 -2.2205863 :EIG00011: -2.2199919 -2.2199706 -2.2199485 -2.2199485 -2.2198583 :EIG00016: -2.2198583 -2.2189633 -2.2189251 -1.4116565 -1.4116565 :EIG00021: -1.4104283 -1.4100691 -1.4100691 -1.4087852 -0.5270323 :EIG00026: -0.4353708 -0.0143229 0.0531993 0.0978142 0.0978142 :EIG00031: 0.1387448 0.1765916 0.1765916 0.2459534 0.2478849 :EIG00036: 0.2868994 0.3135627 0.3135627 0.3299881 0.4281268 :EIG00041: 0.4752815 0.5163886 0.5163886 0.6300928 0.6611484 :EIG00046: 0.7265716 0.7983228 0.7983228 0.8242960 0.9734759 :EIG00051: 1.0542322 1.1097777 1.1259664 1.1259664 1.1567246 :EIG00056: 1.1567246 1.2010049 1.2391463 1.2898454 1.4046566 :EIG00061: 1.4046566 1.4630394 1.4630394 1.4714252 1.5007809 :EIG00066: 1.5787765 1.5994007 1.6441962 1.6441962 1.7027786 :EIG00071: 1.7306006 1.8856655 1.9289795 1.9375129 1.9375129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136477 2.00000000 :BAN00031: 31 0.107392 0.179221 2.00000000 :BAN00032: 32 0.126232 0.179221 2.00000000 :BAN00033: 33 0.158852 0.212196 2.00000000 :BAN00034: 34 0.182608 0.247216 2.00000000 :BAN00035: 35 0.188278 0.284131 2.00000000 :BAN00036: 36 0.189492 0.286905 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92235316 :BAN00038: 38 0.238526 0.315801 1.89216851 :BAN00039: 39 0.268272 0.406311 0.10467548 :BAN00040: 40 0.268468 0.429870 0.08080438 :BAN00041: 41 0.351687 0.512960 0.00000000 :BAN00042: 42 0.351687 0.516389 0.00000000 :BAN00043: 43 0.515081 0.681176 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3379 1.2585 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.275200 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729875 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490267 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986046551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492458720 Ry :2S 001: 2S -59.416070756 Ry :2PP001: 2P* -51.118342937 Ry :2P 001: 2P -50.200915012 Ry :3S 001: 3S -6.085413607 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.367 0.000 0.000 426.367 :1S 002: 1S -860.325494049 Ry :2S 002: 2S -108.457612724 Ry :2PP002: 2P* -96.814204132 Ry :2P 002: 2P -94.126914542 Ry :3S 002: 3S -13.214199478 Ry :3PP002: 3P* -9.303140236 Ry :3P 002: 3P -8.934079424 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.695 0.000 0.000 58.695 :1S 003: 1S -75.266008855 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838751 0.000000 14883.121146 14888.959897 :RTO002: 2 39.079357 0.000000 34991.585370 35030.664727 :RTO003: 3 50.243846 0.000000 823.004896 873.248742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000552 :DIS : CHARGE DISTANCE ( 0.0004840 for atom 1 spin 1) 0.0002488 :BIG check (qbig,qrms,qtot) 0.161D-03 0.216D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00429 DISTAN 0.0000486 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001218 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.5650 Expected 0.9927 Next 0.3325 All 1.7982 :INFO : Bounds 0.560D-01 0.200D+00 0.301D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 5.115 RED 1.565 PRED 0.993 NEXT 0.333 :INFO : DMIXM and Projections 0.560D-01 0.333D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.629D-04 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.342D-03 ANGLE= 65.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.760 0.000 0.000 -117.760 partial forces :FOR003: 3.ATOM 97.870 0.000 0.000 -97.870 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.760 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.870 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.760000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.870000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.20519 *10**21 V / m**2 V20 TOT/SRF= 0.17770 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10260 0.00000 0.00000 -0.10260 0.00000 0.00000 0.00000 -0.10260 0.00000 0.00000 -0.10260 0.00000 0.00000 0.00000 0.20519 0.00000 0.00000 0.20519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74112 *10**21 V / m**2 V20 TOT/SRF= -1.50786 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87056 0.00000 0.00000 0.87056 0.00000 0.00000 0.00000 0.87056 0.00000 0.00000 0.87056 0.00000 0.00000 0.00000 -1.74112 0.00000 0.00000 -1.74112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51060 *10**21 V / m**2 V20 TOT/SRF= -0.44219 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25530 0.00000 0.00000 0.25530 0.00000 0.00000 0.00000 0.25530 0.00000 0.00000 0.25530 0.00000 0.00000 0.00000 -0.51060 0.00000 0.00000 -0.51060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.186 0.000 0.000 -544.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.586 0.000 0.000 -156.586 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274781E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274781E-01 :DEN : DENSITY INTEGRALS = -6269.140859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31607 -0.56188 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970672 -3.5970672 -3.5918640 -3.5918640 -3.5868896 :EIG00006: -3.5857551 -3.4738620 -3.4735809 -2.2207034 -2.2205885 :EIG00011: -2.2199942 -2.2199728 -2.2199509 -2.2199509 -2.2198606 :EIG00016: -2.2198606 -2.2189658 -2.2189276 -1.4116627 -1.4116627 :EIG00021: -1.4104347 -1.4100753 -1.4100753 -1.4087916 -0.5270296 :EIG00026: -0.4353698 -0.0143193 0.0532152 0.0978271 0.0978271 :EIG00031: 0.1387730 0.1766013 0.1766013 0.2459693 0.2478967 :EIG00036: 0.2869317 0.3135777 0.3135777 0.3300213 0.4281314 :EIG00041: 0.4752806 0.5163967 0.5163967 0.6301043 0.6611517 :EIG00046: 0.7265711 0.7983234 0.7983234 0.8242970 0.9734738 :EIG00051: 1.0542334 1.1097781 1.1259705 1.1259705 1.1567248 :EIG00056: 1.1567248 1.2010066 1.2391464 1.2898426 1.4046573 :EIG00061: 1.4046573 1.4630403 1.4630403 1.4714231 1.5007873 :EIG00066: 1.5787817 1.5994023 1.6441943 1.6441943 1.7027791 :EIG00071: 1.7306007 1.8856670 1.9289793 1.9375133 1.9375133 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136485 2.00000000 :BAN00031: 31 0.107404 0.179224 2.00000000 :BAN00032: 32 0.126247 0.179224 2.00000000 :BAN00033: 33 0.158863 0.212221 2.00000000 :BAN00034: 34 0.182627 0.247233 2.00000000 :BAN00035: 35 0.188292 0.284142 2.00000000 :BAN00036: 36 0.189511 0.286938 2.00000000 :BAN00037: 37 0.238545 0.315379 1.92235297 :BAN00038: 38 0.238545 0.315816 1.89215880 :BAN00039: 39 0.268293 0.406322 0.10468022 :BAN00040: 40 0.268489 0.429877 0.08080801 :BAN00041: 41 0.351710 0.512968 0.00000000 :BAN00042: 42 0.351710 0.516397 0.00000000 :BAN00043: 43 0.515081 0.681173 0.00000000 :BAN00044: 44 0.538901 0.751369 0.00000000 :BAN00045: 45 0.615264 0.784075 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2159 0.0277 2.1323 4.3182 0.0000 1.3379 1.2585 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.270718 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848434 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729798 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985487815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492423990 Ry :2S 001: 2S -59.416033971 Ry :2PP001: 2P* -51.118306334 Ry :2P 001: 2P -50.200878392 Ry :3S 001: 3S -6.085384190 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.455 0.000 0.000 426.455 :1S 002: 1S -860.325500104 Ry :2S 002: 2S -108.457617403 Ry :2PP002: 2P* -96.814209047 Ry :2P 002: 2P -94.126919430 Ry :3S 002: 3S -13.214201911 Ry :3PP002: 3P* -9.303142665 Ry :3P 002: 3P -8.934081820 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.701 0.000 0.000 58.701 :1S 003: 1S -75.266016236 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838702 0.000000 14883.120889 14888.959591 :RTO002: 2 39.079438 0.000000 34991.585487 35030.664925 :RTO003: 3 50.243949 0.000000 823.004918 873.248866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478909 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0003582 for atom 1 spin 1) 0.0001859 :BIG check (qbig,qrms,qtot) 0.119D-03 0.161D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00430 DISTAN 0.0000442 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000996 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.8646 Expected 0.3325 Next 0.2781 All 0.8213 :INFO : Bounds 0.682D-01 0.200D+00 0.360D+00 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 5.081 RED 0.865 PRED 0.333 NEXT 0.278 :INFO : DMIXM and Projections 0.682D-01 0.278D+00 :DIRP : |BROYD|= 0.408D-03 |PRATT|= 0.692D-04 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.342D-03 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.731 0.000 0.000 -117.731 partial forces :FOR003: 3.ATOM 97.885 0.000 0.000 -97.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.731 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.731000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.885000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.20675 *10**21 V / m**2 V20 TOT/SRF= 0.17905 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10337 0.00000 0.00000 -0.10337 0.00000 0.00000 0.00000 -0.10337 0.00000 0.00000 -0.10337 0.00000 0.00000 0.00000 0.20675 0.00000 0.00000 0.20675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73919 *10**21 V / m**2 V20 TOT/SRF= -1.50619 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86960 0.00000 0.00000 0.86960 0.00000 0.00000 0.00000 0.86960 0.00000 0.00000 0.86960 0.00000 0.00000 0.00000 -1.73919 0.00000 0.00000 -1.73919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51130 *10**21 V / m**2 V20 TOT/SRF= -0.44280 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 -0.51130 0.00000 0.00000 -0.51130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.619 0.000 0.000 -543.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.672 0.000 0.000 -156.672 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274971E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274971E-01 :DEN : DENSITY INTEGRALS = -6269.139943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41194 -0.39349 v5,v5c,v5x -1.31606 -0.56187 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970799 -3.5970799 -3.5918769 -3.5918769 -3.5869008 :EIG00006: -3.5857663 -3.4738701 -3.4735890 -2.2206964 -2.2205814 :EIG00011: -2.2199870 -2.2199657 -2.2199446 -2.2199446 -2.2198544 :EIG00016: -2.2198544 -2.2189597 -2.2189216 -1.4116715 -1.4116715 :EIG00021: -1.4104421 -1.4100841 -1.4100841 -1.4087991 -0.5270234 :EIG00026: -0.4353646 -0.0143192 0.0532147 0.0978257 0.0978257 :EIG00031: 0.1387668 0.1766021 0.1766021 0.2459654 0.2478917 :EIG00036: 0.2869231 0.3135741 0.3135741 0.3300101 0.4281298 :EIG00041: 0.4752826 0.5163938 0.5163938 0.6301038 0.6611544 :EIG00046: 0.7265772 0.7983220 0.7983220 0.8242998 0.9734779 :EIG00051: 1.0542324 1.1097780 1.1259751 1.1259751 1.1567253 :EIG00056: 1.1567253 1.2010056 1.2391495 1.2898349 1.4046536 :EIG00061: 1.4046536 1.4630420 1.4630420 1.4714257 1.5007920 :EIG00066: 1.5787788 1.5994068 1.6441919 1.6441919 1.7027844 :EIG00071: 1.7306003 1.8856706 1.9289788 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136488 2.00000000 :BAN00031: 31 0.107403 0.179227 2.00000000 :BAN00032: 32 0.126246 0.179227 2.00000000 :BAN00033: 33 0.158864 0.212214 2.00000000 :BAN00034: 34 0.182623 0.247228 2.00000000 :BAN00035: 35 0.188291 0.284138 2.00000000 :BAN00036: 36 0.189506 0.286929 2.00000000 :BAN00037: 37 0.238539 0.315376 1.92235435 :BAN00038: 38 0.238539 0.315813 1.89216228 :BAN00039: 39 0.268285 0.406319 0.10468075 :BAN00040: 40 0.268481 0.429874 0.08080262 :BAN00041: 41 0.351702 0.512965 0.00000000 :BAN00042: 42 0.351702 0.516394 0.00000000 :BAN00043: 43 0.515083 0.681176 0.00000000 :BAN00044: 44 0.538900 0.751371 0.00000000 :BAN00045: 45 0.615259 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3379 1.2585 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.270951 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729790 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490376 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985673033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475464 Ry :2S 001: 2S -59.416075012 Ry :2PP001: 2P* -51.118348995 Ry :2P 001: 2P -50.200920911 Ry :3S 001: 3S -6.085397583 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.056 0.000 0.000 426.056 :1S 002: 1S -860.325490838 Ry :2S 002: 2S -108.457610268 Ry :2PP002: 2P* -96.814201608 Ry :2P 002: 2P -94.126912025 Ry :3S 002: 3S -13.214195384 Ry :3PP002: 3P* -9.303136100 Ry :3P 002: 3P -8.934075237 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.726 0.000 0.000 58.726 :1S 003: 1S -75.266033974 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838646 0.000000 14883.121371 14888.960017 :RTO002: 2 39.079279 0.000000 34991.585562 35030.664841 :RTO003: 3 50.244083 0.000000 823.004941 873.249023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000612 :DIS : CHARGE DISTANCE ( 0.0003920 for atom 1 spin 1) 0.0002159 :BIG check (qbig,qrms,qtot) 0.131D-03 0.180D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000561 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001275 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.2745 Expected 0.2781 Next 0.2201 All 1.2793 :INFO : Bounds 0.533D-01 0.200D+00 0.454D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 5.052 RED 1.275 PRED 0.278 NEXT 0.220 :INFO : DMIXM and Projections 0.533D-01 0.220D+00 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.682D-04 ANGLE= 138.6 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.342D-03 ANGLE= 137.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.563 0.000 0.000 -117.563 partial forces :FOR003: 3.ATOM 97.946 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.946000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.20720 *10**21 V / m**2 V20 TOT/SRF= 0.17944 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10360 0.00000 0.00000 -0.10360 0.00000 0.00000 0.00000 -0.10360 0.00000 0.00000 -0.10360 0.00000 0.00000 0.00000 0.20720 0.00000 0.00000 0.20720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73880 *10**21 V / m**2 V20 TOT/SRF= -1.50584 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86940 0.00000 0.00000 0.86940 0.00000 0.00000 0.00000 0.86940 0.00000 0.00000 0.86940 0.00000 0.00000 0.00000 -1.73880 0.00000 0.00000 -1.73880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51133 *10**21 V / m**2 V20 TOT/SRF= -0.44282 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 -0.51133 0.00000 0.00000 -0.51133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.635 0.000 0.000 -543.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.668 0.000 0.000 -156.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274997E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274997E-01 :DEN : DENSITY INTEGRALS = -6269.139715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41194 -0.39349 v5,v5c,v5x -1.31606 -0.56187 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970850 -3.5970850 -3.5918820 -3.5918820 -3.5869049 :EIG00006: -3.5857704 -3.4738698 -3.4735887 -2.2206955 -2.2205805 :EIG00011: -2.2199861 -2.2199647 -2.2199438 -2.2199438 -2.2198536 :EIG00016: -2.2198536 -2.2189589 -2.2189208 -1.4116712 -1.4116712 :EIG00021: -1.4104419 -1.4100838 -1.4100838 -1.4087988 -0.5270239 :EIG00026: -0.4353647 -0.0143198 0.0532123 0.0978229 0.0978229 :EIG00031: 0.1387621 0.1766000 0.1766000 0.2459625 0.2478896 :EIG00036: 0.2869185 0.3135710 0.3135710 0.3300048 0.4281291 :EIG00041: 0.4752832 0.5163923 0.5163923 0.6301024 0.6611540 :EIG00046: 0.7265776 0.7983221 0.7983221 0.8243000 0.9734788 :EIG00051: 1.0542326 1.1097783 1.1259740 1.1259740 1.1567257 :EIG00056: 1.1567257 1.2010054 1.2391493 1.2898357 1.4046533 :EIG00061: 1.4046533 1.4630419 1.4630419 1.4714260 1.5007909 :EIG00066: 1.5787781 1.5994068 1.6441924 1.6441924 1.7027853 :EIG00071: 1.7306006 1.8856708 1.9289785 1.9375140 1.9375140 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136486 2.00000000 :BAN00031: 31 0.107401 0.179226 2.00000000 :BAN00032: 32 0.126243 0.179226 2.00000000 :BAN00033: 33 0.158862 0.212210 2.00000000 :BAN00034: 34 0.182619 0.247225 2.00000000 :BAN00035: 35 0.188288 0.284136 2.00000000 :BAN00036: 36 0.189503 0.286925 2.00000000 :BAN00037: 37 0.238535 0.315373 1.92235573 :BAN00038: 38 0.238535 0.315809 1.89216509 :BAN00039: 39 0.268280 0.406317 0.10467911 :BAN00040: 40 0.268476 0.429873 0.08080006 :BAN00041: 41 0.351698 0.512963 0.00000000 :BAN00042: 42 0.351698 0.516392 0.00000000 :BAN00043: 43 0.515083 0.681177 0.00000000 :BAN00044: 44 0.538900 0.751371 0.00000000 :BAN00045: 45 0.615258 0.784075 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3379 1.2585 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.271122 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729786 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1282 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490369 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985773781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492482779 Ry :2S 001: 2S -59.416081534 Ry :2PP001: 2P* -51.118355645 Ry :2P 001: 2P -50.200927550 Ry :3S 001: 3S -6.085402401 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.066 0.000 0.000 426.066 :1S 002: 1S -860.325489855 Ry :2S 002: 2S -108.457609427 Ry :2PP002: 2P* -96.814200750 Ry :2P 002: 2P -94.126911170 Ry :3S 002: 3S -13.214194498 Ry :3PP002: 3P* -9.303135215 Ry :3P 002: 3P -8.934074351 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.728 0.000 0.000 58.728 :1S 003: 1S -75.266036648 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838663 0.000000 14883.121312 14888.959974 :RTO002: 2 39.079251 0.000000 34991.585594 35030.664845 :RTO003: 3 50.244085 0.000000 823.004952 873.249037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0004155 for atom 1 spin 1) 0.0002299 :BIG check (qbig,qrms,qtot) 0.139D-03 0.191D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000604 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001370 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0758 Expected 0.2201 Next 0.1552 All 1.0746 :INFO : Bounds 0.496D-01 0.200D+00 0.645D+00 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.021 RED 1.076 PRED 0.220 NEXT 0.155 :INFO : DMIXM and Projections 0.496D-01 0.155D+00 :DIRP : |BROYD|= 0.475D-03 |PRATT|= 0.680D-04 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.342D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478920 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.569 0.000 0.000 -117.569 partial forces :FOR003: 3.ATOM 97.940 0.000 0.000 -97.940 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.569 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.940 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.940000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.20720 *10**21 V / m**2 V20 TOT/SRF= 0.17944 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10360 0.00000 0.00000 -0.10360 0.00000 0.00000 0.00000 -0.10360 0.00000 0.00000 -0.10360 0.00000 0.00000 0.00000 0.20720 0.00000 0.00000 0.20720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10478E+00 :EFG002: EFG = -1.73921 *10**21 V / m**2 V20 TOT/SRF= -1.50620 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86961 0.00000 0.00000 0.86961 0.00000 0.00000 0.00000 0.86961 0.00000 0.00000 0.86961 0.00000 0.00000 0.00000 -1.73921 0.00000 0.00000 -1.73921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51181 *10**21 V / m**2 V20 TOT/SRF= -0.44324 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51181 0.00000 0.00000 -0.51181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.975 0.000 0.000 -542.975 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.784 0.000 0.000 -156.784 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902870E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274992E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274992E-01 :DEN : DENSITY INTEGRALS = -6269.140488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41192 -0.39349 v5,v5c,v5x -1.31602 -0.56184 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970549 -3.5970549 -3.5918518 -3.5918518 -3.5868871 :EIG00006: -3.5857527 -3.4738807 -3.4735996 -2.2206959 -2.2205810 :EIG00011: -2.2199867 -2.2199653 -2.2199447 -2.2199447 -2.2198545 :EIG00016: -2.2198545 -2.2189600 -2.2189218 -1.4116822 -1.4116822 :EIG00021: -1.4104515 -1.4100947 -1.4100947 -1.4088084 -0.5270135 :EIG00026: -0.4353590 -0.0143155 0.0532321 0.0978431 0.0978431 :EIG00031: 0.1387952 0.1766171 0.1766171 0.2459804 0.2479000 :EIG00036: 0.2869495 0.3135916 0.3135916 0.3300383 0.4281330 :EIG00041: 0.4752807 0.5164009 0.5164009 0.6301144 0.6611596 :EIG00046: 0.7265805 0.7983204 0.7983204 0.8243015 0.9734761 :EIG00051: 1.0542304 1.1097757 1.1259874 1.1259874 1.1567233 :EIG00056: 1.1567233 1.2010061 1.2391540 1.2898223 1.4046515 :EIG00061: 1.4046515 1.4630444 1.4630444 1.4714257 1.5008040 :EIG00066: 1.5787815 1.5994114 1.6441865 1.6441865 1.7027847 :EIG00071: 1.7305979 1.8856737 1.9289805 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136499 2.00000000 :BAN00031: 31 0.107420 0.179232 2.00000000 :BAN00032: 32 0.126265 0.179232 2.00000000 :BAN00033: 33 0.158879 0.212239 2.00000000 :BAN00034: 34 0.182645 0.247244 2.00000000 :BAN00035: 35 0.188310 0.284147 2.00000000 :BAN00036: 36 0.189524 0.286956 2.00000000 :BAN00037: 37 0.238555 0.315394 1.92234926 :BAN00038: 38 0.238555 0.315830 1.89214647 :BAN00039: 39 0.268306 0.406328 0.10469260 :BAN00040: 40 0.268502 0.429880 0.08081167 :BAN00041: 41 0.351721 0.512972 0.00000000 :BAN00042: 42 0.351721 0.516401 0.00000000 :BAN00043: 43 0.515082 0.681170 0.00000000 :BAN00044: 44 0.538894 0.751375 0.00000000 :BAN00045: 45 0.615259 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2159 0.0277 2.1323 4.3182 0.0000 1.3379 1.2584 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1467 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.268056 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729773 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490477 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985161785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492482796 Ry :2S 001: 2S -59.416074146 Ry :2PP001: 2P* -51.118349314 Ry :2P 001: 2P -50.200921128 Ry :3S 001: 3S -6.085377048 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.609 0.000 0.000 425.609 :1S 002: 1S -860.325489291 Ry :2S 002: 2S -108.457609840 Ry :2PP002: 2P* -96.814201000 Ry :2P 002: 2P -94.126911429 Ry :3S 002: 3S -13.214195540 Ry :3PP002: 3P* -9.303136210 Ry :3P 002: 3P -8.934075330 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.742 0.000 0.000 58.742 :1S 003: 1S -75.266034503 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838472 0.000000 14883.122318 14888.960790 :RTO002: 2 39.079318 0.000000 34991.585454 35030.664773 :RTO003: 3 50.244206 0.000000 823.004895 873.249101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477327 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478920 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001506 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0002842 for atom 1 spin 1) 0.0001570 :BIG check (qbig,qrms,qtot) 0.947D-04 0.132D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000431 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000956 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.7059 Expected 0.1552 Next 0.2091 All 0.6982 :INFO : Bounds 0.711D-01 0.200D+00 0.478D+00 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 4.986 RED 0.706 PRED 0.155 NEXT 0.209 :INFO : DMIXM and Projections 0.711D-01 0.209D+00 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.690D-04 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.342D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478860 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.366 0.000 0.000 -117.366 partial forces :FOR003: 3.ATOM 98.042 0.000 0.000 -98.042 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.366 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.042 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.366000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.042000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.20863 *10**21 V / m**2 V20 TOT/SRF= 0.18068 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10431 0.00000 0.00000 -0.10431 0.00000 0.00000 0.00000 -0.10431 0.00000 0.00000 -0.10431 0.00000 0.00000 0.00000 0.20863 0.00000 0.00000 0.20863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73889 *10**21 V / m**2 V20 TOT/SRF= -1.50592 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86944 0.00000 0.00000 0.86944 0.00000 0.00000 0.00000 0.86944 0.00000 0.00000 0.86944 0.00000 0.00000 0.00000 -1.73889 0.00000 0.00000 -1.73889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44326 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.074 0.000 0.000 -543.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.771 0.000 0.000 -156.771 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274960E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274960E-01 :DEN : DENSITY INTEGRALS = -6269.140434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41192 -0.39349 v5,v5c,v5x -1.31602 -0.56184 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970491 -3.5970491 -3.5918461 -3.5918461 -3.5868900 :EIG00006: -3.5857555 -3.4738781 -3.4735969 -2.2206991 -2.2205842 :EIG00011: -2.2199900 -2.2199686 -2.2199480 -2.2199480 -2.2198578 :EIG00016: -2.2198578 -2.2189633 -2.2189251 -1.4116794 -1.4116794 :EIG00021: -1.4104488 -1.4100920 -1.4100920 -1.4088057 -0.5270149 :EIG00026: -0.4353607 -0.0143159 0.0532341 0.0978432 0.0978432 :EIG00031: 0.1388007 0.1766169 0.1766169 0.2459791 0.2478990 :EIG00036: 0.2869553 0.3135922 0.3135922 0.3300450 0.4281334 :EIG00041: 0.4752800 0.5164006 0.5164006 0.6301152 0.6611584 :EIG00046: 0.7265790 0.7983210 0.7983210 0.8243000 0.9734755 :EIG00051: 1.0542305 1.1097752 1.1259873 1.1259873 1.1567231 :EIG00056: 1.1567231 1.2010063 1.2391534 1.2898227 1.4046518 :EIG00061: 1.4046518 1.4630439 1.4630439 1.4714253 1.5008030 :EIG00066: 1.5787827 1.5994098 1.6441871 1.6441871 1.7027838 :EIG00071: 1.7305974 1.8856731 1.9289810 1.9375128 1.9375128 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083865 0.136499 2.00000000 :BAN00031: 31 0.107421 0.179232 2.00000000 :BAN00032: 32 0.126266 0.179232 2.00000000 :BAN00033: 33 0.158880 0.212243 2.00000000 :BAN00034: 34 0.182646 0.247243 2.00000000 :BAN00035: 35 0.188310 0.284146 2.00000000 :BAN00036: 36 0.189525 0.286961 2.00000000 :BAN00037: 37 0.238556 0.315394 1.92235222 :BAN00038: 38 0.238556 0.315831 1.89214426 :BAN00039: 39 0.268307 0.406329 0.10469364 :BAN00040: 40 0.268503 0.429880 0.08080988 :BAN00041: 41 0.351724 0.512971 0.00000000 :BAN00042: 42 0.351724 0.516401 0.00000000 :BAN00043: 43 0.515082 0.681169 0.00000000 :BAN00044: 44 0.538894 0.751374 0.00000000 :BAN00045: 45 0.615259 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2159 0.0277 2.1323 4.3182 0.0000 1.3379 1.2584 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1467 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.265530 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729857 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490475 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985130730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492485744 Ry :2S 001: 2S -59.416074118 Ry :2PP001: 2P* -51.118349665 Ry :2P 001: 2P -50.200921445 Ry :3S 001: 3S -6.085374129 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.658 0.000 0.000 425.658 :1S 002: 1S -860.325492006 Ry :2S 002: 2S -108.457612548 Ry :2PP002: 2P* -96.814203685 Ry :2P 002: 2P -94.126914116 Ry :3S 002: 3S -13.214198890 Ry :3PP002: 3P* -9.303139556 Ry :3P 002: 3P -8.934078686 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266026910 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838460 0.000000 14883.122521 14888.960981 :RTO002: 2 39.079388 0.000000 34991.585409 35030.664796 :RTO003: 3 50.244157 0.000000 823.004880 873.249037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478860 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002609 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0002609 for atom 1 spin 1) 0.0001411 :BIG check (qbig,qrms,qtot) 0.870D-04 0.120D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00431 DISTAN 0.0000377 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000845 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.8790 Expected 0.2091 Next 0.1707 All 0.8838 :INFO : Bounds 0.804D-01 0.200D+00 0.586D+00 0.804D-01 :DIRM : MEMORY 8/8 RESCALE 4.956 RED 0.879 PRED 0.209 NEXT 0.171 :INFO : DMIXM and Projections 0.804D-01 0.171D+00 :DIRP : |BROYD|= 0.451D-03 |PRATT|= 0.678D-04 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.342D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.416 0.000 0.000 -117.416 partial forces :FOR003: 3.ATOM 98.032 0.000 0.000 -98.032 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.416 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.032 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.032000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.21542 *10**21 V / m**2 V20 TOT/SRF= 0.18656 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 0.00000 0.00000 0.00000 0.21542 0.00000 0.00000 0.21542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73718 *10**21 V / m**2 V20 TOT/SRF= -1.50444 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86859 0.00000 0.00000 0.86859 0.00000 0.00000 0.00000 0.86859 0.00000 0.00000 0.86859 0.00000 0.00000 0.00000 -1.73718 0.00000 0.00000 -1.73718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51172 *10**21 V / m**2 V20 TOT/SRF= -0.44317 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51172 0.00000 0.00000 -0.51172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.574 0.000 0.000 -543.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.707 0.000 0.000 -156.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903582E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903582E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274834E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274834E-01 :DEN : DENSITY INTEGRALS = -6269.140686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41193 -0.39351 v5,v5c,v5x -1.31600 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03484 0.63652 -0.60169 v5,v5c,v5x 0.03484 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970165 -3.5970165 -3.5918134 -3.5918134 -3.5868943 :EIG00006: -3.5857598 -3.4738691 -3.4735880 -2.2207125 -2.2205976 :EIG00011: -2.2200036 -2.2199822 -2.2199617 -2.2199617 -2.2198715 :EIG00016: -2.2198715 -2.2189770 -2.2189388 -1.4116701 -1.4116701 :EIG00021: -1.4104397 -1.4100826 -1.4100826 -1.4087965 -0.5270212 :EIG00026: -0.4353679 -0.0143167 0.0532456 0.0978469 0.0978469 :EIG00031: 0.1388290 0.1766179 0.1766179 0.2459793 0.2478997 :EIG00036: 0.2869866 0.3135986 0.3135986 0.3300804 0.4281363 :EIG00041: 0.4752771 0.5164017 0.5164017 0.6301215 0.6611548 :EIG00046: 0.7265727 0.7983235 0.7983235 0.8242943 0.9734732 :EIG00051: 1.0542317 1.1097737 1.1259865 1.1259865 1.1567228 :EIG00056: 1.1567228 1.2010079 1.2391506 1.2898249 1.4046533 :EIG00061: 1.4046533 1.4630420 1.4630420 1.4714231 1.5007994 :EIG00066: 1.5787892 1.5994035 1.6441894 1.6441894 1.7027810 :EIG00071: 1.7305956 1.8856704 1.9289823 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083870 0.136502 2.00000000 :BAN00031: 31 0.107426 0.179230 2.00000000 :BAN00032: 32 0.126275 0.179230 2.00000000 :BAN00033: 33 0.158885 0.212265 2.00000000 :BAN00034: 34 0.182658 0.247245 2.00000000 :BAN00035: 35 0.188315 0.284147 2.00000000 :BAN00036: 36 0.189533 0.286993 2.00000000 :BAN00037: 37 0.238562 0.315400 1.92236379 :BAN00038: 38 0.238562 0.315837 1.89213396 :BAN00039: 39 0.268318 0.406334 0.10469795 :BAN00040: 40 0.268514 0.429885 0.08080429 :BAN00041: 41 0.351740 0.512973 0.00000000 :BAN00042: 42 0.351740 0.516402 0.00000000 :BAN00043: 43 0.515079 0.681166 0.00000000 :BAN00044: 44 0.538894 0.751372 0.00000000 :BAN00045: 45 0.615262 0.784085 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3380 1.2583 1.2035 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.254724 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730056 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490482 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984849685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492480887 Ry :2S 001: 2S -59.416058113 Ry :2PP001: 2P* -51.118335013 Ry :2P 001: 2P -50.200906672 Ry :3S 001: 3S -6.085353150 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.945 0.000 0.000 425.945 :1S 002: 1S -860.325503761 Ry :2S 002: 2S -108.457623816 Ry :2PP002: 2P* -96.814214926 Ry :2P 002: 2P -94.126925358 Ry :3S 002: 3S -13.214212743 Ry :3PP002: 3P* -9.303153405 Ry :3P 002: 3P -8.934092580 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.726 0.000 0.000 58.726 :1S 003: 1S -75.266001189 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838416 0.000000 14883.123046 14888.961462 :RTO002: 2 39.079694 0.000000 34991.585247 35030.664941 :RTO003: 3 50.243998 0.000000 823.004833 873.248831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773190 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0001186 for atom 1 spin 1) 0.0000601 :BIG check (qbig,qrms,qtot) 0.395D-04 0.537D-04 0.601D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000176 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000357 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.4460 Expected 0.1707 Next 0.3566 All 0.4245 :INFO : Bounds 0.161D+00 0.200D+00 0.280D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 4.895 RED 0.446 PRED 0.171 NEXT 0.357 :INFO : DMIXM and Projections 0.161D+00 0.357D+00 :DIRP : |BROYD|= 0.717D-04 |PRATT|= 0.627D-04 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.290D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.629 0.000 0.000 -117.629 partial forces :FOR003: 3.ATOM 97.981 0.000 0.000 -97.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.629 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.629000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.981000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21557 *10**21 V / m**2 V20 TOT/SRF= 0.18669 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10779 0.00000 0.00000 -0.10779 0.00000 0.00000 0.00000 -0.10779 0.00000 0.00000 -0.10779 0.00000 0.00000 0.00000 0.21557 0.00000 0.00000 0.21557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73674 *10**21 V / m**2 V20 TOT/SRF= -1.50406 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86837 0.00000 0.00000 0.86837 0.00000 0.00000 0.00000 0.86837 0.00000 0.00000 0.86837 0.00000 0.00000 0.00000 -1.73674 0.00000 0.00000 -1.73674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51173 *10**21 V / m**2 V20 TOT/SRF= -0.44317 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51173 0.00000 0.00000 -0.51173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.727 0.000 0.000 -543.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.673 0.000 0.000 -156.673 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274832E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274832E-01 :DEN : DENSITY INTEGRALS = -6269.140684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41194 -0.39351 v5,v5c,v5x -1.31601 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03484 0.63652 -0.60169 v5,v5c,v5x 0.03484 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970149 -3.5970149 -3.5918116 -3.5918116 -3.5868949 :EIG00006: -3.5857604 -3.4738663 -3.4735852 -2.2207147 -2.2205998 :EIG00011: -2.2200058 -2.2199845 -2.2199639 -2.2199639 -2.2198737 :EIG00016: -2.2198737 -2.2189792 -2.2189410 -1.4116673 -1.4116673 :EIG00021: -1.4104369 -1.4100798 -1.4100798 -1.4087938 -0.5270243 :EIG00026: -0.4353706 -0.0143176 0.0532442 0.0978455 0.0978455 :EIG00031: 0.1388292 0.1766159 0.1766159 0.2459784 0.2478998 :EIG00036: 0.2869874 0.3135976 0.3135976 0.3300819 0.4281359 :EIG00041: 0.4752770 0.5164010 0.5164010 0.6301203 0.6611541 :EIG00046: 0.7265715 0.7983240 0.7983240 0.8242929 0.9734744 :EIG00051: 1.0542319 1.1097736 1.1259841 1.1259841 1.1567231 :EIG00056: 1.1567231 1.2010080 1.2391491 1.2898266 1.4046538 :EIG00061: 1.4046538 1.4630411 1.4630411 1.4714236 1.5007962 :EIG00066: 1.5787899 1.5994014 1.6441908 1.6441908 1.7027812 :EIG00071: 1.7305953 1.8856692 1.9289821 1.9375121 1.9375121 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083869 0.136500 2.00000000 :BAN00031: 31 0.107425 0.179228 2.00000000 :BAN00032: 32 0.126274 0.179228 2.00000000 :BAN00033: 33 0.158883 0.212265 2.00000000 :BAN00034: 34 0.182657 0.247244 2.00000000 :BAN00035: 35 0.188313 0.284146 2.00000000 :BAN00036: 36 0.189532 0.286993 2.00000000 :BAN00037: 37 0.238561 0.315399 1.92236512 :BAN00038: 38 0.238561 0.315836 1.89213411 :BAN00039: 39 0.268318 0.406334 0.10469676 :BAN00040: 40 0.268514 0.429884 0.08080402 :BAN00041: 41 0.351741 0.512972 0.00000000 :BAN00042: 42 0.351741 0.516401 0.00000000 :BAN00043: 43 0.515078 0.681167 0.00000000 :BAN00044: 44 0.538895 0.751370 0.00000000 :BAN00045: 45 0.615262 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3380 1.2582 1.2035 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.254027 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730126 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490473 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984871669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492481058 Ry :2S 001: 2S -59.416056443 Ry :2PP001: 2P* -51.118333530 Ry :2P 001: 2P -50.200905173 Ry :3S 001: 3S -6.085351998 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.026 0.000 0.000 426.026 :1S 002: 1S -860.325502812 Ry :2S 002: 2S -108.457623250 Ry :2PP002: 2P* -96.814214237 Ry :2P 002: 2P -94.126924685 Ry :3S 002: 3S -13.214214868 Ry :3PP002: 3P* -9.303155549 Ry :3P 002: 3P -8.934094776 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.265997923 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838428 0.000000 14883.123023 14888.961451 :RTO002: 2 39.079759 0.000000 34991.585137 35030.664897 :RTO003: 3 50.243960 0.000000 823.004823 873.248783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000981 for atom 1 spin 1) 0.0000487 :BIG check (qbig,qrms,qtot) 0.327D-04 0.438D-04 0.487D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00424 DISTAN 0.0000141 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000285 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.7983 Expected 0.3566 Next 0.1008 All 0.7992 :INFO : Bounds 0.200D+00 0.200D+00 0.992D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.836 RED 0.798 PRED 0.357 NEXT 0.101 :INFO : DMIXM and Projections 0.200D+00 0.101D+00 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.614D-04 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.409D-03 |PRATT|= 0.288D-03 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.701 0.000 0.000 -117.701 partial forces :FOR003: 3.ATOM 97.951 0.000 0.000 -97.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.951000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21399 *10**21 V / m**2 V20 TOT/SRF= 0.18532 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10700 0.00000 0.00000 -0.10700 0.00000 0.00000 0.00000 -0.10700 0.00000 0.00000 -0.10700 0.00000 0.00000 0.00000 0.21399 0.00000 0.00000 0.21399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73589 *10**21 V / m**2 V20 TOT/SRF= -1.50332 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 -1.73589 0.00000 0.00000 -1.73589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51185 *10**21 V / m**2 V20 TOT/SRF= -0.44327 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 -0.51185 0.00000 0.00000 -0.51185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.771 0.000 0.000 -543.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.633 0.000 0.000 -156.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903489E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903489E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274908E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274908E-01 :DEN : DENSITY INTEGRALS = -6269.141004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31600 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970102 -3.5970102 -3.5918070 -3.5918070 -3.5868860 :EIG00006: -3.5857515 -3.4738669 -3.4735858 -2.2207155 -2.2206005 :EIG00011: -2.2200067 -2.2199853 -2.2199647 -2.2199647 -2.2198745 :EIG00016: -2.2198745 -2.2189800 -2.2189418 -1.4116680 -1.4116680 :EIG00021: -1.4104375 -1.4100805 -1.4100805 -1.4087944 -0.5270276 :EIG00026: -0.4353735 -0.0143181 0.0532431 0.0978471 0.0978471 :EIG00031: 0.1388307 0.1766158 0.1766158 0.2459841 0.2479050 :EIG00036: 0.2869897 0.3136002 0.3136002 0.3300851 0.4281353 :EIG00041: 0.4752775 0.5164021 0.5164021 0.6301195 0.6611559 :EIG00046: 0.7265717 0.7983240 0.7983240 0.8242923 0.9734788 :EIG00051: 1.0542316 1.1097735 1.1259815 1.1259815 1.1567238 :EIG00056: 1.1567238 1.2010076 1.2391472 1.2898262 1.4046537 :EIG00061: 1.4046537 1.4630400 1.4630400 1.4714256 1.5007933 :EIG00066: 1.5787912 1.5993997 1.6441921 1.6441921 1.7027839 :EIG00071: 1.7305947 1.8856678 1.9289809 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083867 0.136499 2.00000000 :BAN00031: 31 0.107426 0.179226 2.00000000 :BAN00032: 32 0.126274 0.179226 2.00000000 :BAN00033: 33 0.158883 0.212268 2.00000000 :BAN00034: 34 0.182659 0.247250 2.00000000 :BAN00035: 35 0.188314 0.284151 2.00000000 :BAN00036: 36 0.189536 0.286996 2.00000000 :BAN00037: 37 0.238566 0.315402 1.92236200 :BAN00038: 38 0.238566 0.315838 1.89213315 :BAN00039: 39 0.268323 0.406336 0.10469547 :BAN00040: 40 0.268519 0.429884 0.08080938 :BAN00041: 41 0.351745 0.512973 0.00000000 :BAN00042: 42 0.351745 0.516402 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538898 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784083 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3380 1.2583 1.2035 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.255370 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730137 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984801634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475248 Ry :2S 001: 2S -59.416048143 Ry :2PP001: 2P* -51.118325440 Ry :2P 001: 2P -50.200897066 Ry :3S 001: 3S -6.085345462 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.032 0.000 0.000 426.032 :1S 002: 1S -860.325496646 Ry :2S 002: 2S -108.457617930 Ry :2PP002: 2P* -96.814208652 Ry :2P 002: 2P -94.126919135 Ry :3S 002: 3S -13.214215413 Ry :3PP002: 3P* -9.303156142 Ry :3P 002: 3P -8.934095485 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.725 0.000 0.000 58.725 :1S 003: 1S -75.266003772 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838430 0.000000 14883.122770 14888.961201 :RTO002: 2 39.079833 0.000000 34991.584902 35030.664735 :RTO003: 3 50.243987 0.000000 823.004809 873.248796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000175 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DIS : CHARGE DISTANCE ( 0.0000426 for atom 1 spin 1) 0.0000219 :BIG check (qbig,qrms,qtot) 0.142D-04 0.189D-04 0.219D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000082 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000179 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.6051 Expected 0.1008 Next 0.2424 All 0.6266 :INFO : Bounds 0.319D+00 0.200D+00 0.413D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.917 RED 0.605 PRED 0.101 NEXT 0.242 :INFO : DMIXM and Projections 0.200D+00 0.242D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.363D-04 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.181D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.739 0.000 0.000 -117.739 partial forces :FOR003: 3.ATOM 97.908 0.000 0.000 -97.908 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.739 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.908 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.908000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21559 *10**21 V / m**2 V20 TOT/SRF= 0.18671 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 0.00000 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 0.00000 0.00000 0.00000 0.21559 0.00000 0.00000 0.21559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73560 *10**21 V / m**2 V20 TOT/SRF= -1.50307 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 -1.73560 0.00000 0.00000 -1.73560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51185 *10**21 V / m**2 V20 TOT/SRF= -0.44328 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51185 0.00000 0.00000 -0.51185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.754 0.000 0.000 -543.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.634 0.000 0.000 -156.634 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274901E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274901E-01 :DEN : DENSITY INTEGRALS = -6269.141265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41194 -0.39350 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60168 v5,v5c,v5x 0.03483 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969970 -3.5969970 -3.5917937 -3.5917937 -3.5868834 :EIG00006: -3.5857489 -3.4738681 -3.4735870 -2.2207181 -2.2206032 :EIG00011: -2.2200094 -2.2199880 -2.2199674 -2.2199674 -2.2198772 :EIG00016: -2.2198772 -2.2189827 -2.2189445 -1.4116692 -1.4116692 :EIG00021: -1.4104386 -1.4100817 -1.4100817 -1.4087955 -0.5270270 :EIG00026: -0.4353740 -0.0143173 0.0532494 0.0978515 0.0978515 :EIG00031: 0.1388433 0.1766191 0.1766191 0.2459873 0.2479071 :EIG00036: 0.2870027 0.3136054 0.3136054 0.3300995 0.4281367 :EIG00041: 0.4752766 0.5164040 0.5164040 0.6301231 0.6611560 :EIG00046: 0.7265703 0.7983243 0.7983243 0.8242916 0.9734783 :EIG00051: 1.0542314 1.1097728 1.1259834 1.1259834 1.1567235 :EIG00056: 1.1567235 1.2010080 1.2391470 1.2898242 1.4046536 :EIG00061: 1.4046536 1.4630397 1.4630397 1.4714247 1.5007948 :EIG00066: 1.5787935 1.5993989 1.6441915 1.6441915 1.7027835 :EIG00071: 1.7305938 1.8856678 1.9289812 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136502 2.00000000 :BAN00031: 31 0.107430 0.179226 2.00000000 :BAN00032: 32 0.126280 0.179226 2.00000000 :BAN00033: 33 0.158890 0.212278 2.00000000 :BAN00034: 34 0.182666 0.247254 2.00000000 :BAN00035: 35 0.188319 0.284153 2.00000000 :BAN00036: 36 0.189542 0.287009 2.00000000 :BAN00037: 37 0.238571 0.315407 1.92236341 :BAN00038: 38 0.238571 0.315844 1.89212736 :BAN00039: 39 0.268330 0.406339 0.10469900 :BAN00040: 40 0.268526 0.429886 0.08081022 :BAN00041: 41 0.351753 0.512975 0.00000000 :BAN00042: 42 0.351753 0.516404 0.00000000 :BAN00043: 43 0.515078 0.681167 0.00000000 :BAN00044: 44 0.538897 0.751368 0.00000000 :BAN00045: 45 0.615264 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2156 0.0277 2.1323 4.3182 0.0000 1.3380 1.2582 1.2034 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1464 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.252359 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730149 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490514 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984631153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8379559129 = 26.1225584591 sum_i Sigma_oo(i)*n(i)/2= 81.5973179799 *n/2= 81.6341001687 :EORB -0.705020263652 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492469757 Ry :2S 001: 2S -59.416040033 Ry :2PP001: 2P* -51.118317641 Ry :2P 001: 2P -50.200889240 Ry :3S 001: 3S -6.085335625 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.017 0.000 0.000 426.017 :1S 002: 1S -860.325499428 Ry :2S 002: 2S -108.457620280 Ry :2PP002: 2P* -96.814211040 Ry :2P 002: 2P -94.126921518 Ry :3S 002: 3S -13.214218161 Ry :3PP002: 3P* -9.303158890 Ry :3P 002: 3P -8.934098241 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.725 0.000 0.000 58.725 :1S 003: 1S -75.266001341 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838391 0.000000 14883.122894 14888.961285 :RTO002: 2 39.079900 0.000000 34991.584841 35030.664741 :RTO003: 3 50.243997 0.000000 823.004789 873.248786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478533 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000162 for atom 1 spin 1) 0.0000102 :BIG check (qbig,qrms,qtot) 0.540D-05 0.795D-05 0.102D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000044 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.4129 Expected 0.2424 Next 0.4090 All 0.2451 :INFO : Bounds 0.400D+00 0.200D+00 0.245D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.554 RED 0.413 PRED 0.242 NEXT 0.409 :INFO : DMIXM and Projections 0.200D+00 0.409D+00 :DIRP : |BROYD|= 0.474D-04 |PRATT|= 0.181D-04 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.807D-04 |PRATT|= 0.442D-04 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.897677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.737 0.000 0.000 -117.737 partial forces :FOR003: 3.ATOM 97.909 0.000 0.000 -97.909 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.737 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.909 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.909000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21605 *10**21 V / m**2 V20 TOT/SRF= 0.18710 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10802 0.00000 0.00000 -0.10802 0.00000 0.00000 0.00000 -0.10802 0.00000 0.00000 -0.10802 0.00000 0.00000 0.00000 0.21605 0.00000 0.00000 0.21605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73565 *10**21 V / m**2 V20 TOT/SRF= -1.50311 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 -1.73565 0.00000 0.00000 -1.73565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.704 0.000 0.000 -543.704 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.636 0.000 0.000 -156.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274935E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274935E-01 :DEN : DENSITY INTEGRALS = -6269.141158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41193 -0.39350 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60168 v5,v5c,v5x 0.03483 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969990 -3.5969990 -3.5917957 -3.5917957 -3.5868867 :EIG00006: -3.5857522 -3.4738696 -3.4735885 -2.2207172 -2.2206023 :EIG00011: -2.2200085 -2.2199871 -2.2199664 -2.2199664 -2.2198762 :EIG00016: -2.2198762 -2.2189816 -2.2189434 -1.4116707 -1.4116707 :EIG00021: -1.4104402 -1.4100832 -1.4100832 -1.4087971 -0.5270263 :EIG00026: -0.4353733 -0.0143173 0.0532492 0.0978504 0.0978504 :EIG00031: 0.1388423 0.1766186 0.1766186 0.2459849 0.2479051 :EIG00036: 0.2870012 0.3136040 0.3136040 0.3300979 0.4281365 :EIG00041: 0.4752770 0.5164032 0.5164032 0.6301228 0.6611555 :EIG00046: 0.7265698 0.7983243 0.7983243 0.8242920 0.9734789 :EIG00051: 1.0542312 1.1097727 1.1259835 1.1259835 1.1567238 :EIG00056: 1.1567238 1.2010077 1.2391471 1.2898235 1.4046530 :EIG00061: 1.4046530 1.4630395 1.4630395 1.4714242 1.5007951 :EIG00066: 1.5787934 1.5993989 1.6441913 1.6441913 1.7027839 :EIG00071: 1.7305936 1.8856681 1.9289809 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136501 2.00000000 :BAN00031: 31 0.107430 0.179227 2.00000000 :BAN00032: 32 0.126280 0.179227 2.00000000 :BAN00033: 33 0.158889 0.212277 2.00000000 :BAN00034: 34 0.182665 0.247251 2.00000000 :BAN00035: 35 0.188318 0.284151 2.00000000 :BAN00036: 36 0.189540 0.287007 2.00000000 :BAN00037: 37 0.238569 0.315406 1.92236442 :BAN00038: 38 0.238569 0.315842 1.89212764 :BAN00039: 39 0.268328 0.406338 0.10469942 :BAN00040: 40 0.268524 0.429886 0.08080852 :BAN00041: 41 0.351751 0.512974 0.00000000 :BAN00042: 42 0.351751 0.516403 0.00000000 :BAN00043: 43 0.515078 0.681167 0.00000000 :BAN00044: 44 0.538897 0.751369 0.00000000 :BAN00045: 45 0.615263 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2577 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.193665 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736083 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490777 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984356483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470970 Ry :2S 001: 2S -59.416042264 Ry :2PP001: 2P* -51.118319750 Ry :2P 001: 2P -50.200891359 Ry :3S 001: 3S -6.085338191 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.994 0.000 0.000 425.994 :1S 002: 1S -860.325500162 Ry :2S 002: 2S -108.457620413 Ry :2PP002: 2P* -96.814211280 Ry :2P 002: 2P -94.126921745 Ry :3S 002: 3S -13.214217202 Ry :3PP002: 3P* -9.303157930 Ry :3P 002: 3P -8.934097266 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.728 0.000 0.000 58.728 :1S 003: 1S -75.266004987 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838443 0.000000 14883.122761 14888.961204 :RTO002: 2 39.080891 0.000000 34991.584868 35030.665759 :RTO003: 3 50.244253 0.000000 823.004789 873.249042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000826 :DIS : CHARGE DISTANCE ( 0.0005304 for atom 1 spin 1) 0.0002701 :BIG check (qbig,qrms,qtot) 0.177D-03 0.233D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000418 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001256 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 22.7474 Expected 0.4090 Next 0.0298 All 28.2594 :INFO : Bounds 0.100D+00 0.200D+00 0.335D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.609 RED 22.747 PRED 0.409 NEXT 0.030 :INFO : DMIXM and Projections 0.100D+00 0.298D-01 :DIRP : |BROYD|= 0.548D-04 |PRATT|= 0.870D-04 ANGLE= 91.9 DEGREES :DIRB : |BROYD|= 0.895D-04 |PRATT|= 0.625D-03 ANGLE= 109.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.710 0.000 0.000 -117.710 partial forces :FOR003: 3.ATOM 97.908 0.000 0.000 -97.908 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.710 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.908 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.908000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21603 *10**21 V / m**2 V20 TOT/SRF= 0.18709 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10802 0.00000 0.00000 -0.10802 0.00000 0.00000 0.00000 -0.10802 0.00000 0.00000 -0.10802 0.00000 0.00000 0.00000 0.21603 0.00000 0.00000 0.21603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73554 *10**21 V / m**2 V20 TOT/SRF= -1.50302 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86777 0.00000 0.00000 0.86777 0.00000 0.00000 0.00000 0.86777 0.00000 0.00000 0.86777 0.00000 0.00000 0.00000 -1.73554 0.00000 0.00000 -1.73554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51185 *10**21 V / m**2 V20 TOT/SRF= -0.44327 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 -0.51185 0.00000 0.00000 -0.51185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.764 0.000 0.000 -543.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.635 0.000 0.000 -156.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :DEN : DENSITY INTEGRALS = -6269.141240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41194 -0.39350 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60168 v5,v5c,v5x 0.03483 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969964 -3.5969964 -3.5917931 -3.5917931 -3.5868845 :EIG00006: -3.5857500 -3.4738680 -3.4735869 -2.2207183 -2.2206034 :EIG00011: -2.2200096 -2.2199882 -2.2199676 -2.2199676 -2.2198774 :EIG00016: -2.2198774 -2.2189829 -2.2189447 -1.4116691 -1.4116691 :EIG00021: -1.4104385 -1.4100816 -1.4100816 -1.4087954 -0.5270270 :EIG00026: -0.4353740 -0.0143173 0.0532498 0.0978514 0.0978514 :EIG00031: 0.1388441 0.1766191 0.1766191 0.2459868 0.2479066 :EIG00036: 0.2870035 0.3136053 0.3136053 0.3301003 0.4281368 :EIG00041: 0.4752766 0.5164039 0.5164039 0.6301234 0.6611558 :EIG00046: 0.7265701 0.7983244 0.7983244 0.8242915 0.9734781 :EIG00051: 1.0542315 1.1097728 1.1259836 1.1259836 1.1567235 :EIG00056: 1.1567235 1.2010080 1.2391471 1.2898241 1.4046535 :EIG00061: 1.4046535 1.4630397 1.4630397 1.4714245 1.5007949 :EIG00066: 1.5787936 1.5993989 1.6441915 1.6441915 1.7027834 :EIG00071: 1.7305937 1.8856678 1.9289813 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136502 2.00000000 :BAN00031: 31 0.107430 0.179227 2.00000000 :BAN00032: 32 0.126281 0.179227 2.00000000 :BAN00033: 33 0.158891 0.212279 2.00000000 :BAN00034: 34 0.182666 0.247253 2.00000000 :BAN00035: 35 0.188319 0.284152 2.00000000 :BAN00036: 36 0.189542 0.287009 2.00000000 :BAN00037: 37 0.238571 0.315407 1.92236417 :BAN00038: 38 0.238571 0.315844 1.89212718 :BAN00039: 39 0.268330 0.406339 0.10469921 :BAN00040: 40 0.268526 0.429886 0.08080944 :BAN00041: 41 0.351753 0.512975 0.00000000 :BAN00042: 42 0.351753 0.516404 0.00000000 :BAN00043: 43 0.515078 0.681167 0.00000000 :BAN00044: 44 0.538897 0.751368 0.00000000 :BAN00045: 45 0.615264 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2577 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.193560 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736099 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490779 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984300868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470805 Ry :2S 001: 2S -59.416040699 Ry :2PP001: 2P* -51.118318365 Ry :2P 001: 2P -50.200889959 Ry :3S 001: 3S -6.085335625 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.023 0.000 0.000 426.023 :1S 002: 1S -860.325499900 Ry :2S 002: 2S -108.457620714 Ry :2PP002: 2P* -96.814211485 Ry :2P 002: 2P -94.126921961 Ry :3S 002: 3S -13.214218378 Ry :3PP002: 3P* -9.303159103 Ry :3P 002: 3P -8.934098450 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.725 0.000 0.000 58.725 :1S 003: 1S -75.266000773 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838438 0.000000 14883.122921 14888.961359 :RTO002: 2 39.080932 0.000000 34991.584850 35030.665783 :RTO003: 3 50.244226 0.000000 823.004789 873.249016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DIS : CHARGE DISTANCE ( 0.0005479 for atom 1 spin 1) 0.0002799 :BIG check (qbig,qrms,qtot) 0.183D-03 0.242D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000426 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001291 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 1.0242 Expected 0.0298 Next 0.0088 All 1.0275 :INFO : Bounds 0.973D-01 0.200D+00 0.113D+02 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 4.664 RED 1.024 PRED 0.030 NEXT 0.009 :INFO : DMIXM and Projections 0.973D-01 0.884D-02 :DIRP : |BROYD|= 0.802D-04 |PRATT|= 0.875D-04 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.625D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.741 0.000 0.000 -117.741 partial forces :FOR003: 3.ATOM 97.910 0.000 0.000 -97.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.741 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.910000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21572 *10**21 V / m**2 V20 TOT/SRF= 0.18682 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10786 0.00000 0.00000 -0.10786 0.00000 0.00000 0.00000 -0.10786 0.00000 0.00000 -0.10786 0.00000 0.00000 0.00000 0.21572 0.00000 0.00000 0.21572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73569 *10**21 V / m**2 V20 TOT/SRF= -1.50316 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86785 0.00000 0.00000 0.86785 0.00000 0.00000 0.00000 0.86785 0.00000 0.00000 0.86785 0.00000 0.00000 0.00000 -1.73569 0.00000 0.00000 -1.73569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.705 0.000 0.000 -543.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.631 0.000 0.000 -156.631 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903436E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274950E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274950E-01 :DEN : DENSITY INTEGRALS = -6269.141103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41193 -0.39350 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60168 v5,v5c,v5x 0.03483 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970012 -3.5970012 -3.5917979 -3.5917979 -3.5868875 :EIG00006: -3.5857530 -3.4738693 -3.4735882 -2.2207171 -2.2206021 :EIG00011: -2.2200083 -2.2199870 -2.2199662 -2.2199662 -2.2198760 :EIG00016: -2.2198760 -2.2189814 -2.2189432 -1.4116704 -1.4116704 :EIG00021: -1.4104399 -1.4100829 -1.4100829 -1.4087968 -0.5270266 :EIG00026: -0.4353735 -0.0143175 0.0532479 0.0978495 0.0978495 :EIG00031: 0.1388402 0.1766178 0.1766178 0.2459840 0.2479045 :EIG00036: 0.2869989 0.3136030 0.3136030 0.3300956 0.4281361 :EIG00041: 0.4752772 0.5164027 0.5164027 0.6301219 0.6611554 :EIG00046: 0.7265697 0.7983243 0.7983243 0.8242921 0.9734795 :EIG00051: 1.0542312 1.1097728 1.1259829 1.1259829 1.1567240 :EIG00056: 1.1567240 1.2010076 1.2391469 1.2898237 1.4046529 :EIG00061: 1.4046529 1.4630393 1.4630393 1.4714244 1.5007945 :EIG00066: 1.5787932 1.5993987 1.6441915 1.6441915 1.7027842 :EIG00071: 1.7305937 1.8856680 1.9289807 1.9375118 1.9375118 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083870 0.136501 2.00000000 :BAN00031: 31 0.107429 0.179227 2.00000000 :BAN00032: 32 0.126278 0.179227 2.00000000 :BAN00033: 33 0.158887 0.212275 2.00000000 :BAN00034: 34 0.182664 0.247250 2.00000000 :BAN00035: 35 0.188317 0.284150 2.00000000 :BAN00036: 36 0.189539 0.287005 2.00000000 :BAN00037: 37 0.238568 0.315405 1.92236425 :BAN00038: 38 0.238568 0.315841 1.89212839 :BAN00039: 39 0.268326 0.406337 0.10469892 :BAN00040: 40 0.268523 0.429885 0.08080843 :BAN00041: 41 0.351750 0.512974 0.00000000 :BAN00042: 42 0.351750 0.516403 0.00000000 :BAN00043: 43 0.515078 0.681168 0.00000000 :BAN00044: 44 0.538898 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2577 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.194090 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736080 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254926 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490775 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984394788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492471238 Ry :2S 001: 2S -59.416043151 Ry :2PP001: 2P* -51.118320549 Ry :2P 001: 2P -50.200892166 Ry :3S 001: 3S -6.085339883 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.995 0.000 0.000 425.995 :1S 002: 1S -860.325500213 Ry :2S 002: 2S -108.457620327 Ry :2PP002: 2P* -96.814211215 Ry :2P 002: 2P -94.126921677 Ry :3S 002: 3S -13.214217034 Ry :3PP002: 3P* -9.303157764 Ry :3P 002: 3P -8.934097101 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.728 0.000 0.000 58.728 :1S 003: 1S -75.266005372 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838450 0.000000 14883.122686 14888.961135 :RTO002: 2 39.080883 0.000000 34991.584866 35030.665749 :RTO003: 3 50.244250 0.000000 823.004787 873.249038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480587 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0005213 for atom 1 spin 1) 0.0002651 :BIG check (qbig,qrms,qtot) 0.174D-03 0.229D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000412 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001236 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9616 Expected 0.0088 Next 0.0085 All 0.9576 :INFO : Bounds 0.102D+00 0.200D+00 0.118D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.721 RED 0.962 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.102D+00 0.850D-02 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.893D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.849D-04 |PRATT|= 0.625D-03 ANGLE= 66.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.710 0.000 0.000 -117.710 partial forces :FOR003: 3.ATOM 97.903 0.000 0.000 -97.903 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.710 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.903 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.903000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21505 *10**21 V / m**2 V20 TOT/SRF= 0.18624 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 0.00000 0.00000 0.00000 0.21505 0.00000 0.00000 0.21505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73581 *10**21 V / m**2 V20 TOT/SRF= -1.50326 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86791 0.00000 0.00000 0.86791 0.00000 0.00000 0.00000 0.86791 0.00000 0.00000 0.86791 0.00000 0.00000 0.00000 -1.73581 0.00000 0.00000 -1.73581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.755 0.000 0.000 -543.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.619 0.000 0.000 -156.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274952E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274952E-01 :DEN : DENSITY INTEGRALS = -6269.140994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31600 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970052 -3.5970052 -3.5918020 -3.5918020 -3.5868885 :EIG00006: -3.5857540 -3.4738672 -3.4735861 -2.2207176 -2.2206026 :EIG00011: -2.2200088 -2.2199874 -2.2199667 -2.2199667 -2.2198764 :EIG00016: -2.2198764 -2.2189819 -2.2189437 -1.4116683 -1.4116683 :EIG00021: -1.4104379 -1.4100808 -1.4100808 -1.4087948 -0.5270278 :EIG00026: -0.4353742 -0.0143181 0.0532453 0.0978475 0.0978475 :EIG00031: 0.1388360 0.1766161 0.1766161 0.2459825 0.2479037 :EIG00036: 0.2869946 0.3136010 0.3136010 0.3300912 0.4281355 :EIG00041: 0.4752775 0.5164018 0.5164018 0.6301202 0.6611550 :EIG00046: 0.7265696 0.7983244 0.7983244 0.8242920 0.9734801 :EIG00051: 1.0542312 1.1097729 1.1259816 1.1259816 1.1567242 :EIG00056: 1.1567242 1.2010074 1.2391465 1.2898249 1.4046531 :EIG00061: 1.4046531 1.4630391 1.4630391 1.4714247 1.5007931 :EIG00066: 1.5787927 1.5993983 1.6441922 1.6441922 1.7027843 :EIG00071: 1.7305938 1.8856676 1.9289806 1.9375118 1.9375118 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083868 0.136499 2.00000000 :BAN00031: 31 0.107427 0.179226 2.00000000 :BAN00032: 32 0.126276 0.179226 2.00000000 :BAN00033: 33 0.158884 0.212271 2.00000000 :BAN00034: 34 0.182661 0.247249 2.00000000 :BAN00035: 35 0.188315 0.284149 2.00000000 :BAN00036: 36 0.189537 0.287001 2.00000000 :BAN00037: 37 0.238566 0.315403 1.92236400 :BAN00038: 38 0.238566 0.315839 1.89213014 :BAN00039: 39 0.268324 0.406336 0.10469754 :BAN00040: 40 0.268520 0.429884 0.08080831 :BAN00041: 41 0.351747 0.512973 0.00000000 :BAN00042: 42 0.351747 0.516402 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538898 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784083 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.194951 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736102 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490763 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984461518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492471724 Ry :2S 001: 2S -59.416044563 Ry :2PP001: 2P* -51.118321828 Ry :2P 001: 2P -50.200893457 Ry :3S 001: 3S -6.085342898 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.026 0.000 0.000 426.026 :1S 002: 1S -860.325500967 Ry :2S 002: 2S -108.457620992 Ry :2PP002: 2P* -96.814211897 Ry :2P 002: 2P -94.126922358 Ry :3S 002: 3S -13.214217502 Ry :3PP002: 3P* -9.303158232 Ry :3P 002: 3P -8.934097566 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.727 0.000 0.000 58.727 :1S 003: 1S -75.266002849 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838466 0.000000 14883.122610 14888.961076 :RTO002: 2 39.080882 0.000000 34991.584874 35030.665756 :RTO003: 3 50.244220 0.000000 823.004786 873.249006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000769 :DIS : CHARGE DISTANCE ( 0.0005059 for atom 1 spin 1) 0.0002570 :BIG check (qbig,qrms,qtot) 0.169D-03 0.223D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000400 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001200 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9712 Expected 0.0085 Next 0.0082 All 0.9715 :INFO : Bounds 0.105D+00 0.200D+00 0.122D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.786 RED 0.971 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.105D+00 0.818D-02 :DIRP : |BROYD|= 0.545D-05 |PRATT|= 0.905D-04 ANGLE= 121.3 DEGREES :DIRB : |BROYD|= 0.248D-04 |PRATT|= 0.626D-03 ANGLE= 118.5 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070981 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.729 0.000 0.000 -117.729 partial forces :FOR003: 3.ATOM 97.892 0.000 0.000 -97.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.729 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.892 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.729000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.892000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21528 *10**21 V / m**2 V20 TOT/SRF= 0.18644 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 0.00000 0.00000 0.00000 0.21528 0.00000 0.00000 0.21528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73577 *10**21 V / m**2 V20 TOT/SRF= -1.50322 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86788 0.00000 0.00000 0.86788 0.00000 0.00000 0.00000 0.86788 0.00000 0.00000 0.86788 0.00000 0.00000 0.00000 -1.73577 0.00000 0.00000 -1.73577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.741 0.000 0.000 -543.741 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.623 0.000 0.000 -156.623 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903428E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274952E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274952E-01 :DEN : DENSITY INTEGRALS = -6269.141033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970039 -3.5970039 -3.5918006 -3.5918006 -3.5868881 :EIG00006: -3.5857536 -3.4738679 -3.4735868 -2.2207175 -2.2206025 :EIG00011: -2.2200087 -2.2199873 -2.2199665 -2.2199665 -2.2198763 :EIG00016: -2.2198763 -2.2189818 -2.2189436 -1.4116690 -1.4116690 :EIG00021: -1.4104385 -1.4100815 -1.4100815 -1.4087954 -0.5270275 :EIG00026: -0.4353740 -0.0143179 0.0532461 0.0978482 0.0978482 :EIG00031: 0.1388374 0.1766167 0.1766167 0.2459830 0.2479040 :EIG00036: 0.2869960 0.3136017 0.3136017 0.3300927 0.4281357 :EIG00041: 0.4752774 0.5164021 0.5164021 0.6301208 0.6611551 :EIG00046: 0.7265696 0.7983244 0.7983244 0.8242920 0.9734799 :EIG00051: 1.0542312 1.1097729 1.1259819 1.1259819 1.1567241 :EIG00056: 1.1567241 1.2010075 1.2391466 1.2898245 1.4046530 :EIG00061: 1.4046530 1.4630391 1.4630391 1.4714246 1.5007935 :EIG00066: 1.5787929 1.5993984 1.6441920 1.6441920 1.7027843 :EIG00071: 1.7305938 1.8856677 1.9289806 1.9375118 1.9375118 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083869 0.136500 2.00000000 :BAN00031: 31 0.107427 0.179226 2.00000000 :BAN00032: 32 0.126277 0.179226 2.00000000 :BAN00033: 33 0.158885 0.212273 2.00000000 :BAN00034: 34 0.182662 0.247249 2.00000000 :BAN00035: 35 0.188316 0.284150 2.00000000 :BAN00036: 36 0.189538 0.287002 2.00000000 :BAN00037: 37 0.238567 0.315403 1.92236409 :BAN00038: 38 0.238567 0.315840 1.89212959 :BAN00039: 39 0.268325 0.406336 0.10469797 :BAN00040: 40 0.268521 0.429885 0.08080835 :BAN00041: 41 0.351748 0.512973 0.00000000 :BAN00042: 42 0.351748 0.516402 0.00000000 :BAN00043: 43 0.515078 0.681168 0.00000000 :BAN00044: 44 0.538898 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784083 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.194673 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736099 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490765 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984439764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492471266 Ry :2S 001: 2S -59.416043853 Ry :2PP001: 2P* -51.118321154 Ry :2P 001: 2P -50.200892780 Ry :3S 001: 3S -6.085341850 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.018 0.000 0.000 426.018 :1S 002: 1S -860.325500791 Ry :2S 002: 2S -108.457620819 Ry :2PP002: 2P* -96.814211722 Ry :2P 002: 2P -94.126922183 Ry :3S 002: 3S -13.214217380 Ry :3PP002: 3P* -9.303158111 Ry :3P 002: 3P -8.934097446 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.727 0.000 0.000 58.727 :1S 003: 1S -75.266003718 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838462 0.000000 14883.122626 14888.961088 :RTO002: 2 39.080883 0.000000 34991.584871 35030.665754 :RTO003: 3 50.244230 0.000000 823.004787 873.249016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070981 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000779 :DIS : CHARGE DISTANCE ( 0.0005111 for atom 1 spin 1) 0.0002597 :BIG check (qbig,qrms,qtot) 0.170D-03 0.225D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000404 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001212 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.0102 Expected 0.0082 Next 0.0083 All 1.0100 :INFO : Bounds 0.104D+00 0.200D+00 0.121D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.850 RED 1.010 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.104D+00 0.829D-02 :DIRP : |BROYD|= 0.319D-04 |PRATT|= 0.917D-04 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.626D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478492 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.723 0.000 0.000 -117.723 partial forces :FOR003: 3.ATOM 97.896 0.000 0.000 -97.896 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.723 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.896 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.896000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.21392 *10**21 V / m**2 V20 TOT/SRF= 0.18526 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10696 0.00000 0.00000 -0.10696 0.00000 0.00000 0.00000 -0.10696 0.00000 0.00000 -0.10696 0.00000 0.00000 0.00000 0.21392 0.00000 0.00000 0.21392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73608 *10**21 V / m**2 V20 TOT/SRF= -1.50349 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86804 0.00000 0.00000 0.86804 0.00000 0.00000 0.00000 0.86804 0.00000 0.00000 0.86804 0.00000 0.00000 0.00000 -1.73608 0.00000 0.00000 -1.73608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.751 0.000 0.000 -543.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.615 0.000 0.000 -156.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179752E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903356E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274953E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274953E-01 :DEN : DENSITY INTEGRALS = -6269.140849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31600 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970111 -3.5970111 -3.5918079 -3.5918079 -3.5868897 :EIG00006: -3.5857552 -3.4738660 -3.4735849 -2.2207171 -2.2206022 :EIG00011: -2.2200083 -2.2199870 -2.2199662 -2.2199662 -2.2198759 :EIG00016: -2.2198759 -2.2189814 -2.2189432 -1.4116671 -1.4116671 :EIG00021: -1.4104368 -1.4100797 -1.4100797 -1.4087936 -0.5270282 :EIG00026: -0.4353743 -0.0143185 0.0532423 0.0978457 0.0978457 :EIG00031: 0.1388307 0.1766147 0.1766147 0.2459808 0.2479026 :EIG00036: 0.2869887 0.3135988 0.3135988 0.3300850 0.4281347 :EIG00041: 0.4752777 0.5164009 0.5164009 0.6301183 0.6611548 :EIG00046: 0.7265699 0.7983242 0.7983242 0.8242921 0.9734805 :EIG00051: 1.0542311 1.1097730 1.1259807 1.1259807 1.1567242 :EIG00056: 1.1567242 1.2010072 1.2391464 1.2898256 1.4046531 :EIG00061: 1.4046531 1.4630390 1.4630390 1.4714251 1.5007920 :EIG00066: 1.5787917 1.5993983 1.6441926 1.6441926 1.7027844 :EIG00071: 1.7305940 1.8856674 1.9289805 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083866 0.136498 2.00000000 :BAN00031: 31 0.107425 0.179225 2.00000000 :BAN00032: 32 0.126273 0.179225 2.00000000 :BAN00033: 33 0.158882 0.212267 2.00000000 :BAN00034: 34 0.182658 0.247247 2.00000000 :BAN00035: 35 0.188313 0.284148 2.00000000 :BAN00036: 36 0.189534 0.286995 2.00000000 :BAN00037: 37 0.238564 0.315400 1.92236310 :BAN00038: 38 0.238564 0.315837 1.89213204 :BAN00039: 39 0.268321 0.406334 0.10469633 :BAN00040: 40 0.268517 0.429883 0.08080853 :BAN00041: 41 0.351743 0.512972 0.00000000 :BAN00042: 42 0.351743 0.516401 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538899 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1457 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.196303 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736106 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490751 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984542893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474473 Ry :2S 001: 2S -59.416048445 Ry :2PP001: 2P* -51.118325568 Ry :2P 001: 2P -50.200897210 Ry :3S 001: 3S -6.085347292 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.021 0.000 0.000 426.021 :1S 002: 1S -860.325500502 Ry :2S 002: 2S -108.457620614 Ry :2PP002: 2P* -96.814211512 Ry :2P 002: 2P -94.126921974 Ry :3S 002: 3S -13.214217004 Ry :3PP002: 3P* -9.303157733 Ry :3P 002: 3P -8.934097064 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.725 0.000 0.000 58.725 :1S 003: 1S -75.266001816 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838481 0.000000 14883.122561 14888.961042 :RTO002: 2 39.080864 0.000000 34991.584884 35030.665748 :RTO003: 3 50.244203 0.000000 823.004786 873.248989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478492 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000734 :DIS : CHARGE DISTANCE ( 0.0004813 for atom 1 spin 1) 0.0002445 :BIG check (qbig,qrms,qtot) 0.160D-03 0.212D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000381 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001141 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.9416 Expected 0.0083 Next 0.0085 All 0.9410 :INFO : Bounds 0.110D+00 0.200D+00 0.118D+02 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.946 RED 0.942 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.110D+00 0.847D-02 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.936D-04 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.922D-04 |PRATT|= 0.626D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.730 0.000 0.000 -117.730 partial forces :FOR003: 3.ATOM 97.890 0.000 0.000 -97.890 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.730 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.890 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.730000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.890000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.21292 *10**21 V / m**2 V20 TOT/SRF= 0.18439 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10646 0.00000 0.00000 -0.10646 0.00000 0.00000 0.00000 -0.10646 0.00000 0.00000 -0.10646 0.00000 0.00000 0.00000 0.21292 0.00000 0.00000 0.21292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73633 *10**21 V / m**2 V20 TOT/SRF= -1.50371 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86817 0.00000 0.00000 0.86817 0.00000 0.00000 0.00000 0.86817 0.00000 0.00000 0.86817 0.00000 0.00000 0.00000 -1.73633 0.00000 0.00000 -1.73633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.756 0.000 0.000 -543.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.609 0.000 0.000 -156.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274950E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274950E-01 :DEN : DENSITY INTEGRALS = -6269.140748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31600 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970158 -3.5970158 -3.5918125 -3.5918125 -3.5868903 :EIG00006: -3.5857558 -3.4738649 -3.4735838 -2.2207169 -2.2206019 :EIG00011: -2.2200080 -2.2199867 -2.2199658 -2.2199658 -2.2198756 :EIG00016: -2.2198756 -2.2189811 -2.2189429 -1.4116660 -1.4116660 :EIG00021: -1.4104357 -1.4100785 -1.4100785 -1.4087926 -0.5270288 :EIG00026: -0.4353744 -0.0143189 0.0532399 0.0978441 0.0978441 :EIG00031: 0.1388262 0.1766134 0.1766134 0.2459796 0.2479019 :EIG00036: 0.2869840 0.3135970 0.3135970 0.3300800 0.4281341 :EIG00041: 0.4752779 0.5164001 0.5164001 0.6301167 0.6611546 :EIG00046: 0.7265701 0.7983241 0.7983241 0.8242921 0.9734808 :EIG00051: 1.0542310 1.1097731 1.1259798 1.1259798 1.1567242 :EIG00056: 1.1567242 1.2010070 1.2391463 1.2898264 1.4046532 :EIG00061: 1.4046532 1.4630389 1.4630389 1.4714254 1.5007911 :EIG00066: 1.5787910 1.5993982 1.6441929 1.6441929 1.7027843 :EIG00071: 1.7305942 1.8856672 1.9289804 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136497 2.00000000 :BAN00031: 31 0.107423 0.179225 2.00000000 :BAN00032: 32 0.126271 0.179225 2.00000000 :BAN00033: 33 0.158880 0.212263 2.00000000 :BAN00034: 34 0.182655 0.247245 2.00000000 :BAN00035: 35 0.188311 0.284147 2.00000000 :BAN00036: 36 0.189532 0.286990 2.00000000 :BAN00037: 37 0.238562 0.315399 1.92236224 :BAN00038: 38 0.238562 0.315835 1.89213362 :BAN00039: 39 0.268319 0.406333 0.10469525 :BAN00040: 40 0.268515 0.429882 0.08080889 :BAN00041: 41 0.351740 0.512971 0.00000000 :BAN00042: 42 0.351740 0.516400 0.00000000 :BAN00043: 43 0.515078 0.681170 0.00000000 :BAN00044: 44 0.538899 0.751368 0.00000000 :BAN00045: 45 0.615262 0.784081 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2150 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1458 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.197475 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736102 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490743 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984605857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475778 Ry :2S 001: 2S -59.416050838 Ry :2PP001: 2P* -51.118327818 Ry :2P 001: 2P -50.200899473 Ry :3S 001: 3S -6.085350631 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.023 0.000 0.000 426.023 :1S 002: 1S -860.325500271 Ry :2S 002: 2S -108.457620422 Ry :2PP002: 2P* -96.814211320 Ry :2P 002: 2P -94.126921782 Ry :3S 002: 3S -13.214216690 Ry :3PP002: 3P* -9.303157420 Ry :3P 002: 3P -8.934096749 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.724 0.000 0.000 58.724 :1S 003: 1S -75.266000777 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838493 0.000000 14883.122523 14888.961016 :RTO002: 2 39.080851 0.000000 34991.584889 35030.665740 :RTO003: 3 50.244187 0.000000 823.004786 873.248972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000708 :DIS : CHARGE DISTANCE ( 0.0004630 for atom 1 spin 1) 0.0002351 :BIG check (qbig,qrms,qtot) 0.154D-03 0.204D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000365 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001096 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9604 Expected 0.0085 Next 0.0098 All 0.9609 :INFO : Bounds 0.115D+00 0.200D+00 0.102D+02 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 5.047 RED 0.960 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.115D+00 0.976D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.954D-04 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.474D-04 |PRATT|= 0.626D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896850 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.733 0.000 0.000 -117.733 partial forces :FOR003: 3.ATOM 97.885 0.000 0.000 -97.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.733 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.733000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.885000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.21229 *10**21 V / m**2 V20 TOT/SRF= 0.18385 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10614 0.00000 0.00000 -0.10614 0.00000 0.00000 0.00000 -0.10614 0.00000 0.00000 -0.10614 0.00000 0.00000 0.00000 0.21229 0.00000 0.00000 0.21229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73648 *10**21 V / m**2 V20 TOT/SRF= -1.50384 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86824 0.00000 0.00000 0.86824 0.00000 0.00000 0.00000 0.86824 0.00000 0.00000 0.86824 0.00000 0.00000 0.00000 -1.73648 0.00000 0.00000 -1.73648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.756 0.000 0.000 -543.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.605 0.000 0.000 -156.605 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274948E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274948E-01 :DEN : DENSITY INTEGRALS = -6269.140690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970185 -3.5970185 -3.5918153 -3.5918153 -3.5868906 :EIG00006: -3.5857561 -3.4738644 -3.4735833 -2.2207166 -2.2206017 :EIG00011: -2.2200078 -2.2199865 -2.2199656 -2.2199656 -2.2198754 :EIG00016: -2.2198754 -2.2189808 -2.2189426 -1.4116655 -1.4116655 :EIG00021: -1.4104352 -1.4100780 -1.4100780 -1.4087921 -0.5270291 :EIG00026: -0.4353745 -0.0143192 0.0532384 0.0978432 0.0978432 :EIG00031: 0.1388236 0.1766127 0.1766127 0.2459789 0.2479015 :EIG00036: 0.2869811 0.3135960 0.3135960 0.3300771 0.4281337 :EIG00041: 0.4752780 0.5163997 0.5163997 0.6301157 0.6611545 :EIG00046: 0.7265702 0.7983240 0.7983240 0.8242921 0.9734809 :EIG00051: 1.0542310 1.1097731 1.1259793 1.1259793 1.1567242 :EIG00056: 1.1567242 1.2010068 1.2391462 1.2898269 1.4046532 :EIG00061: 1.4046532 1.4630389 1.4630389 1.4714256 1.5007905 :EIG00066: 1.5787906 1.5993981 1.6441931 1.6441931 1.7027843 :EIG00071: 1.7305942 1.8856670 1.9289804 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083863 0.136496 2.00000000 :BAN00031: 31 0.107422 0.179224 2.00000000 :BAN00032: 32 0.126270 0.179224 2.00000000 :BAN00033: 33 0.158879 0.212261 2.00000000 :BAN00034: 34 0.182654 0.247245 2.00000000 :BAN00035: 35 0.188310 0.284147 2.00000000 :BAN00036: 36 0.189531 0.286987 2.00000000 :BAN00037: 37 0.238561 0.315398 1.92236170 :BAN00038: 38 0.238561 0.315834 1.89213452 :BAN00039: 39 0.268317 0.406332 0.10469463 :BAN00040: 40 0.268514 0.429882 0.08080915 :BAN00041: 41 0.351739 0.512971 0.00000000 :BAN00042: 42 0.351739 0.516400 0.00000000 :BAN00043: 43 0.515078 0.681170 0.00000000 :BAN00044: 44 0.538899 0.751367 0.00000000 :BAN00045: 45 0.615262 0.784080 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2150 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1458 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.198181 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736110 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490737 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984643992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476693 Ry :2S 001: 2S -59.416052331 Ry :2PP001: 2P* -51.118329235 Ry :2P 001: 2P -50.200900896 Ry :3S 001: 3S -6.085352588 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.022 0.000 0.000 426.022 :1S 002: 1S -860.325499889 Ry :2S 002: 2S -108.457620089 Ry :2PP002: 2P* -96.814210980 Ry :2P 002: 2P -94.126921443 Ry :3S 002: 3S -13.214216427 Ry :3PP002: 3P* -9.303157159 Ry :3P 002: 3P -8.934096489 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.266000552 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838500 0.000000 14883.122504 14888.961004 :RTO002: 2 39.080845 0.000000 34991.584884 35030.665729 :RTO003: 3 50.244180 0.000000 823.004785 873.248965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001674 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000692 :DIS : CHARGE DISTANCE ( 0.0004525 for atom 1 spin 1) 0.0002297 :BIG check (qbig,qrms,qtot) 0.151D-03 0.199D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000357 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001071 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.513D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9769 Expected 0.0098 Next 0.0107 All 0.9765 :INFO : Bounds 0.117D+00 0.200D+00 0.936D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 5.128 RED 0.977 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.117D+00 0.107D-01 :DIRP : |BROYD|= 0.153D-05 |PRATT|= 0.970D-04 ANGLE= 105.2 DEGREES :DIRB : |BROYD|= 0.359D-05 |PRATT|= 0.627D-03 ANGLE= 105.4 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.734 0.000 0.000 -117.734 partial forces :FOR003: 3.ATOM 97.883 0.000 0.000 -97.883 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.734 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.883 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.883000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.21228 *10**21 V / m**2 V20 TOT/SRF= 0.18384 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10614 0.00000 0.00000 -0.10614 0.00000 0.00000 0.00000 -0.10614 0.00000 0.00000 -0.10614 0.00000 0.00000 0.00000 0.21228 0.00000 0.00000 0.21228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73648 *10**21 V / m**2 V20 TOT/SRF= -1.50383 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86824 0.00000 0.00000 0.86824 0.00000 0.00000 0.00000 0.86824 0.00000 0.00000 0.86824 0.00000 0.00000 0.00000 -1.73648 0.00000 0.00000 -1.73648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44326 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.755 0.000 0.000 -543.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.604 0.000 0.000 -156.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274947E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274947E-01 :DEN : DENSITY INTEGRALS = -6269.140694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41194 -0.39350 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970184 -3.5970184 -3.5918152 -3.5918152 -3.5868906 :EIG00006: -3.5857561 -3.4738645 -3.4735834 -2.2207166 -2.2206016 :EIG00011: -2.2200078 -2.2199864 -2.2199656 -2.2199656 -2.2198753 :EIG00016: -2.2198753 -2.2189807 -2.2189426 -1.4116656 -1.4116656 :EIG00021: -1.4104353 -1.4100781 -1.4100781 -1.4087922 -0.5270291 :EIG00026: -0.4353746 -0.0143191 0.0532384 0.0978433 0.0978433 :EIG00031: 0.1388237 0.1766127 0.1766127 0.2459790 0.2479015 :EIG00036: 0.2869812 0.3135961 0.3135961 0.3300772 0.4281337 :EIG00041: 0.4752780 0.5163997 0.5163997 0.6301157 0.6611545 :EIG00046: 0.7265702 0.7983240 0.7983240 0.8242921 0.9734809 :EIG00051: 1.0542310 1.1097731 1.1259793 1.1259793 1.1567242 :EIG00056: 1.1567242 1.2010068 1.2391462 1.2898269 1.4046532 :EIG00061: 1.4046532 1.4630388 1.4630388 1.4714256 1.5007905 :EIG00066: 1.5787906 1.5993981 1.6441931 1.6441931 1.7027842 :EIG00071: 1.7305942 1.8856670 1.9289804 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083863 0.136496 2.00000000 :BAN00031: 31 0.107422 0.179224 2.00000000 :BAN00032: 32 0.126270 0.179224 2.00000000 :BAN00033: 33 0.158879 0.212261 2.00000000 :BAN00034: 34 0.182654 0.247245 2.00000000 :BAN00035: 35 0.188310 0.284147 2.00000000 :BAN00036: 36 0.189531 0.286987 2.00000000 :BAN00037: 37 0.238561 0.315398 1.92236169 :BAN00038: 38 0.238561 0.315834 1.89213449 :BAN00039: 39 0.268317 0.406332 0.10469464 :BAN00040: 40 0.268514 0.429882 0.08080918 :BAN00041: 41 0.351739 0.512971 0.00000000 :BAN00042: 42 0.351739 0.516400 0.00000000 :BAN00043: 43 0.515078 0.681170 0.00000000 :BAN00044: 44 0.538899 0.751367 0.00000000 :BAN00045: 45 0.615262 0.784080 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2150 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2027 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1458 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.198167 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736110 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490737 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999997 :SUM : SUM OF EIGENVALUES = -115.984643227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476728 Ry :2S 001: 2S -59.416052301 Ry :2PP001: 2P* -51.118329214 Ry :2P 001: 2P -50.200900874 Ry :3S 001: 3S -6.085352496 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.021 0.000 0.000 426.021 :1S 002: 1S -860.325499731 Ry :2S 002: 2S -108.457619952 Ry :2PP002: 2P* -96.814210838 Ry :2P 002: 2P -94.126921301 Ry :3S 002: 3S -13.214216380 Ry :3PP002: 3P* -9.303157112 Ry :3P 002: 3P -8.934096445 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.266000804 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838500 0.000000 14883.122509 14888.961009 :RTO002: 2 39.080845 0.000000 34991.584881 35030.665726 :RTO003: 3 50.244182 0.000000 823.004786 873.248967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001676 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DIS : CHARGE DISTANCE ( 0.0004537 for atom 1 spin 1) 0.0002302 :BIG check (qbig,qrms,qtot) 0.151D-03 0.199D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000358 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001073 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0021 Expected 0.0107 Next 0.0668 All 1.0020 :INFO : Bounds 0.117D+00 0.200D+00 0.150D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 5.724 RED 1.002 PRED 0.011 NEXT 0.067 :INFO : DMIXM and Projections 0.117D+00 0.668D-01 :DIRP : |BROYD|= 0.526D-03 |PRATT|= 0.108D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.628D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478778 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.734 0.000 0.000 -117.734 partial forces :FOR003: 3.ATOM 97.882 0.000 0.000 -97.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.734 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.882000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18928 *10**21 V / m**2 V20 TOT/SRF= 0.16392 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09464 0.00000 0.00000 -0.09464 0.00000 0.00000 0.00000 -0.09464 0.00000 0.00000 -0.09464 0.00000 0.00000 0.00000 0.18928 0.00000 0.00000 0.18928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74190 *10**21 V / m**2 V20 TOT/SRF= -1.50853 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 -1.74190 0.00000 0.00000 -1.74190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51193 *10**21 V / m**2 V20 TOT/SRF= -0.44334 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51193 0.00000 0.00000 -0.51193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.150 0.000 0.000 -544.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.423 0.000 0.000 -156.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178957E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178957E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274841E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274841E-01 :DEN : DENSITY INTEGRALS = -6269.137818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41199 -0.39351 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971353 -3.5971353 -3.5919324 -3.5919324 -3.5869147 :EIG00006: -3.5857802 -3.4738312 -3.4735501 -2.2207133 -2.2205984 :EIG00011: -2.2200042 -2.2199829 -2.2199614 -2.2199614 -2.2198712 :EIG00016: -2.2198712 -2.2189763 -2.2189381 -1.4116321 -1.4116321 :EIG00021: -1.4104032 -1.4100447 -1.4100447 -1.4087601 -0.5270462 :EIG00026: -0.4353821 -0.0143305 0.0531739 0.0978004 0.0978004 :EIG00031: 0.1387120 0.1765775 0.1765775 0.2459433 0.2478796 :EIG00036: 0.2868615 0.3135480 0.3135480 0.3299527 0.4281177 :EIG00041: 0.4752822 0.5163788 0.5163788 0.6300737 0.6611472 :EIG00046: 0.7265728 0.7983223 0.7983223 0.8242905 0.9734880 :EIG00051: 1.0542297 1.1097754 1.1259550 1.1259550 1.1567251 :EIG00056: 1.1567251 1.2010020 1.2391413 1.2898495 1.4046557 :EIG00061: 1.4046557 1.4630356 1.4630356 1.4714340 1.5007624 :EIG00066: 1.5787728 1.5993932 1.6442040 1.6442040 1.7027824 :EIG00071: 1.7305983 1.8856594 1.9289788 1.9375106 1.9375106 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083819 0.136463 2.00000000 :BAN00031: 31 0.107376 0.179208 2.00000000 :BAN00032: 32 0.126213 0.179208 2.00000000 :BAN00033: 33 0.158835 0.212169 2.00000000 :BAN00034: 34 0.182587 0.247205 2.00000000 :BAN00035: 35 0.188261 0.284123 2.00000000 :BAN00036: 36 0.189475 0.286867 2.00000000 :BAN00037: 37 0.238511 0.315349 1.92234621 :BAN00038: 38 0.238511 0.315786 1.89217570 :BAN00039: 39 0.268255 0.406298 0.10466560 :BAN00040: 40 0.268452 0.429859 0.08081249 :BAN00041: 41 0.351665 0.512951 0.00000000 :BAN00042: 42 0.351665 0.516379 0.00000000 :BAN00043: 43 0.515079 0.681185 0.00000000 :BAN00044: 44 0.538910 0.751360 0.00000000 :BAN00045: 45 0.615257 0.784059 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3386 1.2582 1.2030 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1463 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224969 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736316 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490476 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986343388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8264866759 = 26.1211416721 sum_i Sigma_oo(i)*n(i)/2= 81.5884300261 *n/2= 81.6191173247 :EORB -0.70450377291 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492520420 Ry :2S 001: 2S -59.416119142 Ry :2PP001: 2P* -51.118393014 Ry :2P 001: 2P -50.200964947 Ry :3S 001: 3S -6.085439382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.222 0.000 0.000 426.222 :1S 002: 1S -860.325495095 Ry :2S 002: 2S -108.457616831 Ry :2PP002: 2P* -96.814207586 Ry :2P 002: 2P -94.126918068 Ry :3S 002: 3S -13.214212135 Ry :3PP002: 3P* -9.303152880 Ry :3P 002: 3P -8.934092190 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.674 0.000 0.000 58.674 :1S 003: 1S -75.265966908 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838838 0.000000 14883.121685 14888.960523 :RTO002: 2 39.080611 0.000000 34991.584943 35030.665554 :RTO003: 3 50.243696 0.000000 823.004777 873.248473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478778 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0000235 for atom 1 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.783D-05 0.107D-04 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000090 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000057 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.1824 Expected 0.0668 Next 0.7910 All 0.0645 :INFO : Bounds 0.234D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.820 RED 0.182 PRED 0.067 NEXT 0.791 :INFO : DMIXM and Projections 0.126D+00 0.791D+00 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.249D-04 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.799D-04 |PRATT|= 0.436D-04 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478767 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.928 0.000 0.000 -117.928 partial forces :FOR003: 3.ATOM 97.749 0.000 0.000 -97.749 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.928 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.749000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18977 *10**21 V / m**2 V20 TOT/SRF= 0.16435 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09488 0.00000 0.00000 -0.09488 0.00000 0.00000 0.00000 -0.09488 0.00000 0.00000 -0.09488 0.00000 0.00000 0.00000 0.18977 0.00000 0.00000 0.18977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74175 *10**21 V / m**2 V20 TOT/SRF= -1.50840 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87087 0.00000 0.00000 0.87087 0.00000 0.00000 0.00000 0.87087 0.00000 0.00000 0.87087 0.00000 0.00000 0.00000 -1.74175 0.00000 0.00000 -1.74175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51191 *10**21 V / m**2 V20 TOT/SRF= -0.44332 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.223 0.000 0.000 -544.223 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.411 0.000 0.000 -156.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902455E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902455E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274797E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274797E-01 :DEN : DENSITY INTEGRALS = -6269.137755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39351 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971348 -3.5971348 -3.5919319 -3.5919319 -3.5869170 :EIG00006: -3.5857825 -3.4738307 -3.4735496 -2.2207139 -2.2205990 :EIG00011: -2.2200049 -2.2199835 -2.2199620 -2.2199620 -2.2198718 :EIG00016: -2.2198718 -2.2189769 -2.2189388 -1.4116316 -1.4116316 :EIG00021: -1.4104027 -1.4100441 -1.4100441 -1.4087596 -0.5270474 :EIG00026: -0.4353831 -0.0143310 0.0531735 0.0977992 0.0977992 :EIG00031: 0.1387122 0.1765764 0.1765764 0.2459417 0.2478786 :EIG00036: 0.2868620 0.3135469 0.3135469 0.3299534 0.4281177 :EIG00041: 0.4752817 0.5163782 0.5163782 0.6300733 0.6611462 :EIG00046: 0.7265720 0.7983225 0.7983225 0.8242895 0.9734870 :EIG00051: 1.0542298 1.1097753 1.1259542 1.1259542 1.1567248 :EIG00056: 1.1567248 1.2010021 1.2391409 1.2898509 1.4046561 :EIG00061: 1.4046561 1.4630352 1.4630352 1.4714337 1.5007611 :EIG00066: 1.5787728 1.5993922 1.6442043 1.6442043 1.7027814 :EIG00071: 1.7305984 1.8856586 1.9289791 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083819 0.136463 2.00000000 :BAN00031: 31 0.107375 0.179208 2.00000000 :BAN00032: 32 0.126212 0.179208 2.00000000 :BAN00033: 33 0.158834 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247203 2.00000000 :BAN00035: 35 0.188259 0.284122 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234785 :BAN00038: 38 0.238510 0.315785 1.89217610 :BAN00039: 39 0.268254 0.406298 0.10466513 :BAN00040: 40 0.268451 0.429859 0.08081092 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681184 0.00000000 :BAN00044: 44 0.538910 0.751360 0.00000000 :BAN00045: 45 0.615257 0.784059 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.296868 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729972 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489982 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986513997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492522378 Ry :2S 001: 2S -59.416120072 Ry :2PP001: 2P* -51.118394074 Ry :2P 001: 2P -50.200965996 Ry :3S 001: 3S -6.085439749 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.265 0.000 0.000 426.265 :1S 002: 1S -860.325494750 Ry :2S 002: 2S -108.457616693 Ry :2PP002: 2P* -96.814207403 Ry :2P 002: 2P -94.126917891 Ry :3S 002: 3S -13.214212726 Ry :3PP002: 3P* -9.303153478 Ry :3P 002: 3P -8.934092802 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.670 0.000 0.000 58.670 :1S 003: 1S -75.265967203 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839171 0.000000 14883.121810 14888.960981 :RTO002: 2 39.080150 0.000000 34991.584912 35030.665063 :RTO003: 3 50.243658 0.000000 823.004782 873.248441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478767 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000896 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0001618 for atom 1 spin 1) 0.0000877 :BIG check (qbig,qrms,qtot) 0.539D-04 0.757D-04 0.877D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000556 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001177 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 15.1327 Expected 0.7910 Next 0.0466 All 17.2741 :INFO : Bounds 0.632D-01 0.200D+00 0.215D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 4.741 RED 15.133 PRED 0.791 NEXT 0.047 :INFO : DMIXM and Projections 0.632D-01 0.466D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.753D-04 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.338D-04 |PRATT|= 0.374D-03 ANGLE= 104.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.958 0.000 0.000 -117.958 partial forces :FOR003: 3.ATOM 97.741 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.958 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.741000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18997 *10**21 V / m**2 V20 TOT/SRF= 0.16452 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09499 0.00000 0.00000 -0.09499 0.00000 0.00000 0.00000 -0.09499 0.00000 0.00000 -0.09499 0.00000 0.00000 0.00000 0.18997 0.00000 0.00000 0.18997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74172 *10**21 V / m**2 V20 TOT/SRF= -1.50837 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87086 0.00000 0.00000 0.87086 0.00000 0.00000 0.00000 0.87086 0.00000 0.00000 0.87086 0.00000 0.00000 0.00000 -1.74172 0.00000 0.00000 -1.74172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51191 *10**21 V / m**2 V20 TOT/SRF= -0.44333 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.175 0.000 0.000 -544.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.420 0.000 0.000 -156.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274827E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274827E-01 :DEN : DENSITY INTEGRALS = -6269.137835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39351 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971331 -3.5971331 -3.5919301 -3.5919301 -3.5869156 :EIG00006: -3.5857811 -3.4738317 -3.4735506 -2.2207136 -2.2205987 :EIG00011: -2.2200045 -2.2199832 -2.2199617 -2.2199617 -2.2198715 :EIG00016: -2.2198715 -2.2189766 -2.2189384 -1.4116326 -1.4116326 :EIG00021: -1.4104037 -1.4100452 -1.4100452 -1.4087606 -0.5270464 :EIG00026: -0.4353824 -0.0143306 0.0531748 0.0978006 0.0978006 :EIG00031: 0.1387141 0.1765776 0.1765776 0.2459430 0.2478794 :EIG00036: 0.2868638 0.3135482 0.3135482 0.3299552 0.4281180 :EIG00041: 0.4752819 0.5163788 0.5163788 0.6300742 0.6611469 :EIG00046: 0.7265724 0.7983224 0.7983224 0.8242901 0.9734876 :EIG00051: 1.0542297 1.1097753 1.1259550 1.1259550 1.1567250 :EIG00056: 1.1567250 1.2010021 1.2391412 1.2898496 1.4046558 :EIG00061: 1.4046558 1.4630355 1.4630355 1.4714337 1.5007623 :EIG00066: 1.5787731 1.5993928 1.6442040 1.6442040 1.7027821 :EIG00071: 1.7305982 1.8856592 1.9289789 1.9375105 1.9375105 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083820 0.136463 2.00000000 :BAN00031: 31 0.107377 0.179208 2.00000000 :BAN00032: 32 0.126213 0.179208 2.00000000 :BAN00033: 33 0.158835 0.212171 2.00000000 :BAN00034: 34 0.182588 0.247205 2.00000000 :BAN00035: 35 0.188261 0.284123 2.00000000 :BAN00036: 36 0.189475 0.286870 2.00000000 :BAN00037: 37 0.238511 0.315350 1.92234733 :BAN00038: 38 0.238511 0.315786 1.89217516 :BAN00039: 39 0.268256 0.406299 0.10466593 :BAN00040: 40 0.268452 0.429859 0.08081159 :BAN00041: 41 0.351666 0.512951 0.00000000 :BAN00042: 42 0.351666 0.516379 0.00000000 :BAN00043: 43 0.515079 0.681184 0.00000000 :BAN00044: 44 0.538910 0.751360 0.00000000 :BAN00045: 45 0.615257 0.784060 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.296778 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729983 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489992 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986470710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492520483 Ry :2S 001: 2S -59.416118382 Ry :2PP001: 2P* -51.118392359 Ry :2P 001: 2P -50.200964283 Ry :3S 001: 3S -6.085438108 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.238 0.000 0.000 426.238 :1S 002: 1S -860.325495098 Ry :2S 002: 2S -108.457616838 Ry :2PP002: 2P* -96.814207585 Ry :2P 002: 2P -94.126918068 Ry :3S 002: 3S -13.214212436 Ry :3PP002: 3P* -9.303153184 Ry :3P 002: 3P -8.934092501 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.673 0.000 0.000 58.673 :1S 003: 1S -75.265968036 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839162 0.000000 14883.121740 14888.960901 :RTO002: 2 39.080139 0.000000 34991.584929 35030.665068 :RTO003: 3 50.243672 0.000000 823.004779 873.248451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0001554 for atom 1 spin 1) 0.0000848 :BIG check (qbig,qrms,qtot) 0.518D-04 0.731D-04 0.848D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001173 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9978 Expected 0.0466 Next 0.0421 All 0.9971 :INFO : Bounds 0.634D-01 0.200D+00 0.238D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 4.667 RED 0.998 PRED 0.047 NEXT 0.042 :INFO : DMIXM and Projections 0.634D-01 0.421D-01 :DIRP : |BROYD|= 0.730D-04 |PRATT|= 0.742D-04 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.374D-03 ANGLE= 79.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.937 0.000 0.000 -117.937 partial forces :FOR003: 3.ATOM 97.747 0.000 0.000 -97.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.937 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.747000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19012 *10**21 V / m**2 V20 TOT/SRF= 0.16465 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09506 0.00000 0.00000 -0.09506 0.00000 0.00000 0.00000 -0.09506 0.00000 0.00000 -0.09506 0.00000 0.00000 0.00000 0.19012 0.00000 0.00000 0.19012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74162 *10**21 V / m**2 V20 TOT/SRF= -1.50829 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87081 0.00000 0.00000 0.87081 0.00000 0.00000 0.00000 0.87081 0.00000 0.00000 0.87081 0.00000 0.00000 0.00000 -1.74162 0.00000 0.00000 -1.74162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51189 *10**21 V / m**2 V20 TOT/SRF= -0.44331 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51189 0.00000 0.00000 -0.51189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.269 0.000 0.000 -544.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.406 0.000 0.000 -156.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179043E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274753E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274753E-01 :DEN : DENSITY INTEGRALS = -6269.137773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39352 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971329 -3.5971329 -3.5919299 -3.5919299 -3.5869173 :EIG00006: -3.5857828 -3.4738306 -3.4735495 -2.2207145 -2.2205995 :EIG00011: -2.2200054 -2.2199841 -2.2199626 -2.2199626 -2.2198724 :EIG00016: -2.2198724 -2.2189775 -2.2189393 -1.4116315 -1.4116315 :EIG00021: -1.4104027 -1.4100440 -1.4100440 -1.4087596 -0.5270481 :EIG00026: -0.4353837 -0.0143312 0.0531740 0.0977992 0.0977992 :EIG00031: 0.1387136 0.1765762 0.1765762 0.2459417 0.2478786 :EIG00036: 0.2868639 0.3135471 0.3135471 0.3299554 0.4281179 :EIG00041: 0.4752811 0.5163782 0.5163782 0.6300736 0.6611457 :EIG00046: 0.7265716 0.7983227 0.7983227 0.8242888 0.9734859 :EIG00051: 1.0542300 1.1097752 1.1259539 1.1259539 1.1567245 :EIG00056: 1.1567245 1.2010022 1.2391406 1.2898518 1.4046564 :EIG00061: 1.4046564 1.4630351 1.4630351 1.4714335 1.5007605 :EIG00066: 1.5787731 1.5993917 1.6442044 1.6442044 1.7027804 :EIG00071: 1.7305984 1.8856581 1.9289794 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083819 0.136463 2.00000000 :BAN00031: 31 0.107376 0.179208 2.00000000 :BAN00032: 32 0.126212 0.179208 2.00000000 :BAN00033: 33 0.158834 0.212170 2.00000000 :BAN00034: 34 0.182587 0.247203 2.00000000 :BAN00035: 35 0.188259 0.284122 2.00000000 :BAN00036: 36 0.189474 0.286870 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234875 :BAN00038: 38 0.238510 0.315785 1.89217586 :BAN00039: 39 0.268255 0.406298 0.10466505 :BAN00040: 40 0.268451 0.429859 0.08081034 :BAN00041: 41 0.351666 0.512950 0.00000000 :BAN00042: 42 0.351666 0.516378 0.00000000 :BAN00043: 43 0.515078 0.681183 0.00000000 :BAN00044: 44 0.538910 0.751359 0.00000000 :BAN00045: 45 0.615257 0.784059 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2600 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.296189 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729995 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489977 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986504487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492522559 Ry :2S 001: 2S -59.416119277 Ry :2PP001: 2P* -51.118393401 Ry :2P 001: 2P -50.200965312 Ry :3S 001: 3S -6.085438487 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.293 0.000 0.000 426.293 :1S 002: 1S -860.325494374 Ry :2S 002: 2S -108.457616569 Ry :2PP002: 2P* -96.814207230 Ry :2P 002: 2P -94.126917724 Ry :3S 002: 3S -13.214213256 Ry :3PP002: 3P* -9.303154012 Ry :3P 002: 3P -8.934093348 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.666 0.000 0.000 58.666 :1S 003: 1S -75.265967470 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839172 0.000000 14883.121945 14888.961117 :RTO002: 2 39.080173 0.000000 34991.584886 35030.665059 :RTO003: 3 50.243658 0.000000 823.004788 873.248447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477823 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0001517 for atom 1 spin 1) 0.0000822 :BIG check (qbig,qrms,qtot) 0.506D-04 0.710D-04 0.822D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001165 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.9931 Expected 0.0421 Next 0.0299 All 0.9930 :INFO : Bounds 0.638D-01 0.200D+00 0.335D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 4.596 RED 0.993 PRED 0.042 NEXT 0.030 :INFO : DMIXM and Projections 0.638D-01 0.299D-01 :DIRP : |BROYD|= 0.726D-04 |PRATT|= 0.731D-04 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.374D-03 ANGLE= 74.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.976 0.000 0.000 -117.976 partial forces :FOR003: 3.ATOM 97.740 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.740000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18908 *10**21 V / m**2 V20 TOT/SRF= 0.16375 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09454 0.00000 0.00000 -0.09454 0.00000 0.00000 0.00000 -0.09454 0.00000 0.00000 -0.09454 0.00000 0.00000 0.00000 0.18908 0.00000 0.00000 0.18908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74180 *10**21 V / m**2 V20 TOT/SRF= -1.50844 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87090 0.00000 0.00000 0.87090 0.00000 0.00000 0.00000 0.87090 0.00000 0.00000 0.87090 0.00000 0.00000 0.00000 -1.74180 0.00000 0.00000 -1.74180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51187 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51187 0.00000 0.00000 -0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.314 0.000 0.000 -544.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.398 0.000 0.000 -156.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :DEN : DENSITY INTEGRALS = -6269.137780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39352 v5,v5c,v5x -1.31612 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971339 -3.5971339 -3.5919309 -3.5919309 -3.5869157 :EIG00006: -3.5857812 -3.4738299 -3.4735488 -2.2207148 -2.2205999 :EIG00011: -2.2200058 -2.2199844 -2.2199630 -2.2199630 -2.2198728 :EIG00016: -2.2198728 -2.2189779 -2.2189397 -1.4116307 -1.4116307 :EIG00021: -1.4104020 -1.4100433 -1.4100433 -1.4087590 -0.5270493 :EIG00026: -0.4353846 -0.0143317 0.0531726 0.0977987 0.0977987 :EIG00031: 0.1387118 0.1765755 0.1765755 0.2459422 0.2478792 :EIG00036: 0.2868624 0.3135466 0.3135466 0.3299538 0.4281178 :EIG00041: 0.4752803 0.5163782 0.5163782 0.6300728 0.6611452 :EIG00046: 0.7265715 0.7983225 0.7983225 0.8242878 0.9734839 :EIG00051: 1.0542300 1.1097751 1.1259529 1.1259529 1.1567238 :EIG00056: 1.1567238 1.2010022 1.2391402 1.2898537 1.4046571 :EIG00061: 1.4046571 1.4630349 1.4630349 1.4714335 1.5007592 :EIG00066: 1.5787725 1.5993911 1.6442045 1.6442045 1.7027786 :EIG00071: 1.7305987 1.8856571 1.9289798 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136462 2.00000000 :BAN00031: 31 0.107375 0.179207 2.00000000 :BAN00032: 32 0.126211 0.179207 2.00000000 :BAN00033: 33 0.158833 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247204 2.00000000 :BAN00035: 35 0.188259 0.284123 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234799 :BAN00038: 38 0.238510 0.315784 1.89217671 :BAN00039: 39 0.268255 0.406298 0.10466404 :BAN00040: 40 0.268451 0.429859 0.08081126 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515077 0.681182 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.296925 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729994 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986522826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521517 Ry :2S 001: 2S -59.416118322 Ry :2PP001: 2P* -51.118392420 Ry :2P 001: 2P -50.200964334 Ry :3S 001: 3S -6.085438566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.319 0.000 0.000 426.319 :1S 002: 1S -860.325493470 Ry :2S 002: 2S -108.457616111 Ry :2PP002: 2P* -96.814206698 Ry :2P 002: 2P -94.126917200 Ry :3S 002: 3S -13.214213572 Ry :3PP002: 3P* -9.303154335 Ry :3P 002: 3P -8.934093684 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265967574 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839183 0.000000 14883.122119 14888.961302 :RTO002: 2 39.080198 0.000000 34991.584850 35030.665048 :RTO003: 3 50.243651 0.000000 823.004800 873.248451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0001474 for atom 1 spin 1) 0.0000797 :BIG check (qbig,qrms,qtot) 0.491D-04 0.691D-04 0.797D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001162 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0004 Expected 0.0299 Next 0.0281 All 0.9975 :INFO : Bounds 0.640D-01 0.200D+00 0.355D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.527 RED 1.000 PRED 0.030 NEXT 0.028 :INFO : DMIXM and Projections 0.640D-01 0.281D-01 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.724D-04 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.358D-04 |PRATT|= 0.374D-03 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.995 0.000 0.000 -117.995 partial forces :FOR003: 3.ATOM 97.740 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.995 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.740000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18878 *10**21 V / m**2 V20 TOT/SRF= 0.16349 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09439 0.00000 0.00000 -0.09439 0.00000 0.00000 0.00000 -0.09439 0.00000 0.00000 -0.09439 0.00000 0.00000 0.00000 0.18878 0.00000 0.00000 0.18878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74188 *10**21 V / m**2 V20 TOT/SRF= -1.50851 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87094 0.00000 0.00000 0.87094 0.00000 0.00000 0.00000 0.87094 0.00000 0.00000 0.87094 0.00000 0.00000 0.00000 -1.74188 0.00000 0.00000 -1.74188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51186 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51186 0.00000 0.00000 -0.51186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.302 0.000 0.000 -544.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.400 0.000 0.000 -156.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :DEN : DENSITY INTEGRALS = -6269.137785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56195 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31612 -0.56195 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971342 -3.5971342 -3.5919312 -3.5919312 -3.5869152 :EIG00006: -3.5857807 -3.4738300 -3.4735489 -2.2207147 -2.2205998 :EIG00011: -2.2200057 -2.2199843 -2.2199629 -2.2199629 -2.2198726 :EIG00016: -2.2198726 -2.2189778 -2.2189396 -1.4116309 -1.4116309 :EIG00021: -1.4104022 -1.4100435 -1.4100435 -1.4087591 -0.5270492 :EIG00026: -0.4353846 -0.0143317 0.0531725 0.0977988 0.0977988 :EIG00031: 0.1387115 0.1765755 0.1765755 0.2459425 0.2478794 :EIG00036: 0.2868621 0.3135467 0.3135467 0.3299534 0.4281177 :EIG00041: 0.4752800 0.5163782 0.5163782 0.6300728 0.6611452 :EIG00046: 0.7265715 0.7983224 0.7983224 0.8242878 0.9734834 :EIG00051: 1.0542300 1.1097750 1.1259530 1.1259530 1.1567235 :EIG00056: 1.1567235 1.2010021 1.2391402 1.2898538 1.4046572 :EIG00061: 1.4046572 1.4630349 1.4630349 1.4714334 1.5007593 :EIG00066: 1.5787723 1.5993912 1.6442044 1.6442044 1.7027782 :EIG00071: 1.7305988 1.8856570 1.9289799 1.9375097 1.9375097 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136462 2.00000000 :BAN00031: 31 0.107375 0.179207 2.00000000 :BAN00032: 32 0.126211 0.179207 2.00000000 :BAN00033: 33 0.158833 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247204 2.00000000 :BAN00035: 35 0.188259 0.284123 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234757 :BAN00038: 38 0.238510 0.315785 1.89217676 :BAN00039: 39 0.268255 0.406298 0.10466403 :BAN00040: 40 0.268451 0.429859 0.08081164 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515077 0.681182 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.297192 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729988 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489963 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986522798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521300 Ry :2S 001: 2S -59.416118277 Ry :2PP001: 2P* -51.118392355 Ry :2P 001: 2P -50.200964271 Ry :3S 001: 3S -6.085438600 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.313 0.000 0.000 426.313 :1S 002: 1S -860.325493298 Ry :2S 002: 2S -108.457615991 Ry :2PP002: 2P* -96.814206572 Ry :2P 002: 2P -94.126917075 Ry :3S 002: 3S -13.214213445 Ry :3PP002: 3P* -9.303154208 Ry :3P 002: 3P -8.934093557 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265967890 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839183 0.000000 14883.122153 14888.961336 :RTO002: 2 39.080198 0.000000 34991.584848 35030.665046 :RTO003: 3 50.243654 0.000000 823.004803 873.248456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071896 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000829 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0001477 for atom 1 spin 1) 0.0000797 :BIG check (qbig,qrms,qtot) 0.492D-04 0.692D-04 0.797D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000554 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001162 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 1.0003 Expected 0.0281 Next 0.0281 All 0.9997 :INFO : Bounds 0.640D-01 0.200D+00 0.355D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.460 RED 1.000 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.640D-01 0.281D-01 :DIRP : |BROYD|= 0.396D-06 |PRATT|= 0.715D-04 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.853D-06 |PRATT|= 0.373D-03 ANGLE= 110.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.989 0.000 0.000 -117.989 partial forces :FOR003: 3.ATOM 97.743 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.743000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18879 *10**21 V / m**2 V20 TOT/SRF= 0.16350 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09439 0.00000 0.00000 -0.09439 0.00000 0.00000 0.00000 -0.09439 0.00000 0.00000 -0.09439 0.00000 0.00000 0.00000 0.18879 0.00000 0.00000 0.18879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74187 *10**21 V / m**2 V20 TOT/SRF= -1.50851 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87094 0.00000 0.00000 0.87094 0.00000 0.00000 0.00000 0.87094 0.00000 0.00000 0.87094 0.00000 0.00000 0.00000 -1.74187 0.00000 0.00000 -1.74187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51186 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51186 0.00000 0.00000 -0.51186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.302 0.000 0.000 -544.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.400 0.000 0.000 -156.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :DEN : DENSITY INTEGRALS = -6269.137785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56195 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31612 -0.56195 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971342 -3.5971342 -3.5919312 -3.5919312 -3.5869152 :EIG00006: -3.5857807 -3.4738300 -3.4735489 -2.2207147 -2.2205998 :EIG00011: -2.2200057 -2.2199843 -2.2199629 -2.2199629 -2.2198726 :EIG00016: -2.2198726 -2.2189778 -2.2189396 -1.4116309 -1.4116309 :EIG00021: -1.4104022 -1.4100435 -1.4100435 -1.4087591 -0.5270492 :EIG00026: -0.4353846 -0.0143317 0.0531725 0.0977988 0.0977988 :EIG00031: 0.1387115 0.1765755 0.1765755 0.2459425 0.2478794 :EIG00036: 0.2868621 0.3135467 0.3135467 0.3299534 0.4281177 :EIG00041: 0.4752800 0.5163782 0.5163782 0.6300728 0.6611452 :EIG00046: 0.7265715 0.7983224 0.7983224 0.8242878 0.9734834 :EIG00051: 1.0542300 1.1097750 1.1259530 1.1259530 1.1567235 :EIG00056: 1.1567235 1.2010021 1.2391402 1.2898538 1.4046572 :EIG00061: 1.4046572 1.4630349 1.4630349 1.4714334 1.5007593 :EIG00066: 1.5787723 1.5993912 1.6442044 1.6442044 1.7027782 :EIG00071: 1.7305988 1.8856570 1.9289799 1.9375097 1.9375097 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136462 2.00000000 :BAN00031: 31 0.107375 0.179207 2.00000000 :BAN00032: 32 0.126211 0.179207 2.00000000 :BAN00033: 33 0.158833 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247204 2.00000000 :BAN00035: 35 0.188259 0.284123 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234758 :BAN00038: 38 0.238510 0.315785 1.89217676 :BAN00039: 39 0.268255 0.406298 0.10466403 :BAN00040: 40 0.268451 0.429859 0.08081163 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515077 0.681182 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.297190 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489964 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986522718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521296 Ry :2S 001: 2S -59.416118272 Ry :2PP001: 2P* -51.118392350 Ry :2P 001: 2P -50.200964265 Ry :3S 001: 3S -6.085438595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.313 0.000 0.000 426.313 :1S 002: 1S -860.325493301 Ry :2S 002: 2S -108.457615992 Ry :2PP002: 2P* -96.814206574 Ry :2P 002: 2P -94.126917076 Ry :3S 002: 3S -13.214213445 Ry :3PP002: 3P* -9.303154209 Ry :3P 002: 3P -8.934093558 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265967890 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839183 0.000000 14883.122152 14888.961335 :RTO002: 2 39.080198 0.000000 34991.584848 35030.665047 :RTO003: 3 50.243654 0.000000 823.004802 873.248456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000829 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0001478 for atom 1 spin 1) 0.0000797 :BIG check (qbig,qrms,qtot) 0.493D-04 0.693D-04 0.797D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000554 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001162 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 1.0001 Expected 0.0281 Next 0.0247 All 1.0002 :INFO : Bounds 0.640D-01 0.200D+00 0.404D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 1.000 PRED 0.028 NEXT 0.025 :INFO : DMIXM and Projections 0.640D-01 0.247D-01 :DIRP : |BROYD|= 0.702D-05 |PRATT|= 0.704D-04 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.141D-04 |PRATT|= 0.373D-03 ANGLE= 97.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.989 0.000 0.000 -117.989 partial forces :FOR003: 3.ATOM 97.743 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.743000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18861 *10**21 V / m**2 V20 TOT/SRF= 0.16334 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09431 0.00000 0.00000 -0.09431 0.00000 0.00000 0.00000 -0.09431 0.00000 0.00000 -0.09431 0.00000 0.00000 0.00000 0.18861 0.00000 0.00000 0.18861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74194 *10**21 V / m**2 V20 TOT/SRF= -1.50857 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87097 0.00000 0.00000 0.87097 0.00000 0.00000 0.00000 0.87097 0.00000 0.00000 0.87097 0.00000 0.00000 0.00000 -1.74194 0.00000 0.00000 -1.74194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51186 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51186 0.00000 0.00000 -0.51186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.267 0.000 0.000 -544.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.401 0.000 0.000 -156.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902631E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274642E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274642E-01 :DEN : DENSITY INTEGRALS = -6269.137848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31612 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971331 -3.5971331 -3.5919301 -3.5919301 -3.5869137 :EIG00006: -3.5857792 -3.4738306 -3.4735495 -2.2207146 -2.2205997 :EIG00011: -2.2200056 -2.2199842 -2.2199628 -2.2199628 -2.2198725 :EIG00016: -2.2198725 -2.2189777 -2.2189395 -1.4116315 -1.4116315 :EIG00021: -1.4104028 -1.4100440 -1.4100440 -1.4087597 -0.5270490 :EIG00026: -0.4353844 -0.0143315 0.0531730 0.0977996 0.0977996 :EIG00031: 0.1387124 0.1765761 0.1765761 0.2459435 0.2478801 :EIG00036: 0.2868631 0.3135475 0.3135475 0.3299544 0.4281179 :EIG00041: 0.4752799 0.5163786 0.5163786 0.6300732 0.6611454 :EIG00046: 0.7265715 0.7983223 0.7983223 0.8242879 0.9734831 :EIG00051: 1.0542299 1.1097749 1.1259533 1.1259533 1.1567234 :EIG00056: 1.1567234 1.2010021 1.2391402 1.2898536 1.4046572 :EIG00061: 1.4046572 1.4630349 1.4630349 1.4714334 1.5007596 :EIG00066: 1.5787724 1.5993913 1.6442042 1.6442042 1.7027780 :EIG00071: 1.7305988 1.8856570 1.9289799 1.9375096 1.9375096 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083818 0.136462 2.00000000 :BAN00031: 31 0.107376 0.179207 2.00000000 :BAN00032: 32 0.126212 0.179207 2.00000000 :BAN00033: 33 0.158834 0.212170 2.00000000 :BAN00034: 34 0.182587 0.247205 2.00000000 :BAN00035: 35 0.188259 0.284124 2.00000000 :BAN00036: 36 0.189475 0.286869 2.00000000 :BAN00037: 37 0.238511 0.315349 1.92234703 :BAN00038: 38 0.238511 0.315785 1.89217629 :BAN00039: 39 0.268256 0.406299 0.10466432 :BAN00040: 40 0.268452 0.429859 0.08081236 :BAN00041: 41 0.351666 0.512951 0.00000000 :BAN00042: 42 0.351666 0.516379 0.00000000 :BAN00043: 43 0.515077 0.681182 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784059 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.297300 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729987 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986498440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492519424 Ry :2S 001: 2S -59.416116560 Ry :2PP001: 2P* -51.118390611 Ry :2P 001: 2P -50.200962528 Ry :3S 001: 3S -6.085437351 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.291 0.000 0.000 426.291 :1S 002: 1S -860.325493179 Ry :2S 002: 2S -108.457615857 Ry :2PP002: 2P* -96.814206441 Ry :2P 002: 2P -94.126916943 Ry :3S 002: 3S -13.214213341 Ry :3PP002: 3P* -9.303154106 Ry :3P 002: 3P -8.934093456 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265968874 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839181 0.000000 14883.122236 14888.961417 :RTO002: 2 39.080200 0.000000 34991.584905 35030.665105 :RTO003: 3 50.243663 0.000000 823.004803 873.248466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0001410 for atom 1 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.470D-04 0.664D-04 0.764D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001159 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9980 Expected 0.0247 Next 0.0277 All 0.9974 :INFO : Bounds 0.642D-01 0.200D+00 0.361D+01 0.642D-01 :DIRM : MEMORY 8/8 RESCALE 4.336 RED 0.998 PRED 0.025 NEXT 0.028 :INFO : DMIXM and Projections 0.642D-01 0.277D-01 :DIRP : |BROYD|= 0.528D-05 |PRATT|= 0.695D-04 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.111D-04 |PRATT|= 0.373D-03 ANGLE= 94.6 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.976 0.000 0.000 -117.976 partial forces :FOR003: 3.ATOM 97.744 0.000 0.000 -97.744 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.744000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18875 *10**21 V / m**2 V20 TOT/SRF= 0.16346 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09438 0.00000 0.00000 -0.09438 0.00000 0.00000 0.00000 -0.09438 0.00000 0.00000 -0.09438 0.00000 0.00000 0.00000 0.18875 0.00000 0.00000 0.18875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74192 *10**21 V / m**2 V20 TOT/SRF= -1.50855 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87096 0.00000 0.00000 0.87096 0.00000 0.00000 0.00000 0.87096 0.00000 0.00000 0.87096 0.00000 0.00000 0.00000 -1.74192 0.00000 0.00000 -1.74192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51186 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51186 0.00000 0.00000 -0.51186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.284 0.000 0.000 -544.284 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.399 0.000 0.000 -156.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179043E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :DEN : DENSITY INTEGRALS = -6269.137790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56195 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31612 -0.56195 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971341 -3.5971341 -3.5919312 -3.5919312 -3.5869151 :EIG00006: -3.5857806 -3.4738302 -3.4735491 -2.2207147 -2.2205997 :EIG00011: -2.2200056 -2.2199843 -2.2199628 -2.2199628 -2.2198726 :EIG00016: -2.2198726 -2.2189777 -2.2189395 -1.4116310 -1.4116310 :EIG00021: -1.4104024 -1.4100436 -1.4100436 -1.4087593 -0.5270492 :EIG00026: -0.4353846 -0.0143317 0.0531725 0.0977989 0.0977989 :EIG00031: 0.1387116 0.1765756 0.1765756 0.2459425 0.2478794 :EIG00036: 0.2868622 0.3135468 0.3135468 0.3299535 0.4281177 :EIG00041: 0.4752800 0.5163782 0.5163782 0.6300728 0.6611451 :EIG00046: 0.7265714 0.7983224 0.7983224 0.8242878 0.9734833 :EIG00051: 1.0542299 1.1097750 1.1259530 1.1259530 1.1567235 :EIG00056: 1.1567235 1.2010021 1.2391402 1.2898538 1.4046571 :EIG00061: 1.4046571 1.4630349 1.4630349 1.4714334 1.5007593 :EIG00066: 1.5787723 1.5993911 1.6442043 1.6442043 1.7027781 :EIG00071: 1.7305988 1.8856569 1.9289798 1.9375097 1.9375097 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136462 2.00000000 :BAN00031: 31 0.107375 0.179207 2.00000000 :BAN00032: 32 0.126211 0.179207 2.00000000 :BAN00033: 33 0.158833 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247204 2.00000000 :BAN00035: 35 0.188259 0.284123 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92234752 :BAN00038: 38 0.238510 0.315785 1.89217668 :BAN00039: 39 0.268255 0.406298 0.10466411 :BAN00040: 40 0.268451 0.429859 0.08081169 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515077 0.681182 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.297187 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489964 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986522318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521098 Ry :2S 001: 2S -59.416118126 Ry :2PP001: 2P* -51.118392197 Ry :2P 001: 2P -50.200964112 Ry :3S 001: 3S -6.085438528 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.301 0.000 0.000 426.301 :1S 002: 1S -860.325493244 Ry :2S 002: 2S -108.457615916 Ry :2PP002: 2P* -96.814206500 Ry :2P 002: 2P -94.126917003 Ry :3S 002: 3S -13.214213393 Ry :3PP002: 3P* -9.303154157 Ry :3P 002: 3P -8.934093507 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265968248 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839182 0.000000 14883.122213 14888.961396 :RTO002: 2 39.080197 0.000000 34991.584896 35030.665093 :RTO003: 3 50.243656 0.000000 823.004802 873.248458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0001472 for atom 1 spin 1) 0.0000794 :BIG check (qbig,qrms,qtot) 0.491D-04 0.690D-04 0.794D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000554 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001162 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0018 Expected 0.0277 Next 0.0202 All 1.0026 :INFO : Bounds 0.640D-01 0.200D+00 0.495D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.277 RED 1.002 PRED 0.028 NEXT 0.020 :INFO : DMIXM and Projections 0.640D-01 0.202D-01 :DIRP : |BROYD|= 0.353D-04 |PRATT|= 0.685D-04 ANGLE= 92.4 DEGREES :DIRB : |BROYD|= 0.749D-04 |PRATT|= 0.373D-03 ANGLE= 115.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.983 0.000 0.000 -117.983 partial forces :FOR003: 3.ATOM 97.742 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.983 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.742000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18805 *10**21 V / m**2 V20 TOT/SRF= 0.16286 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09403 0.00000 0.00000 -0.09403 0.00000 0.00000 0.00000 -0.09403 0.00000 0.00000 -0.09403 0.00000 0.00000 0.00000 0.18805 0.00000 0.00000 0.18805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74240 *10**21 V / m**2 V20 TOT/SRF= -1.50896 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87120 0.00000 0.00000 0.87120 0.00000 0.00000 0.00000 0.87120 0.00000 0.00000 0.87120 0.00000 0.00000 0.00000 -1.74240 0.00000 0.00000 -1.74240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51187 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51187 0.00000 0.00000 -0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.123 0.000 0.000 -544.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.387 0.000 0.000 -156.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :DEN : DENSITY INTEGRALS = -6269.137844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971338 -3.5971338 -3.5919308 -3.5919308 -3.5869138 :EIG00006: -3.5857793 -3.4738310 -3.4735499 -2.2207146 -2.2205997 :EIG00011: -2.2200056 -2.2199842 -2.2199625 -2.2199625 -2.2198723 :EIG00016: -2.2198723 -2.2189774 -2.2189392 -1.4116319 -1.4116319 :EIG00021: -1.4104033 -1.4100444 -1.4100444 -1.4087602 -0.5270494 :EIG00026: -0.4353849 -0.0143319 0.0531725 0.0977990 0.0977990 :EIG00031: 0.1387116 0.1765756 0.1765756 0.2459430 0.2478797 :EIG00036: 0.2868623 0.3135470 0.3135470 0.3299536 0.4281174 :EIG00041: 0.4752792 0.5163780 0.5163780 0.6300726 0.6611447 :EIG00046: 0.7265705 0.7983221 0.7983221 0.8242877 0.9734824 :EIG00051: 1.0542298 1.1097744 1.1259528 1.1259528 1.1567230 :EIG00056: 1.1567230 1.2010016 1.2391395 1.2898539 1.4046569 :EIG00061: 1.4046569 1.4630342 1.4630342 1.4714330 1.5007591 :EIG00066: 1.5787723 1.5993907 1.6442042 1.6442042 1.7027769 :EIG00071: 1.7305989 1.8856564 1.9289798 1.9375094 1.9375094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136461 2.00000000 :BAN00031: 31 0.107375 0.179206 2.00000000 :BAN00032: 32 0.126211 0.179206 2.00000000 :BAN00033: 33 0.158833 0.212169 2.00000000 :BAN00034: 34 0.182586 0.247205 2.00000000 :BAN00035: 35 0.188259 0.284123 2.00000000 :BAN00036: 36 0.189474 0.286868 2.00000000 :BAN00037: 37 0.238511 0.315348 1.92234664 :BAN00038: 38 0.238511 0.315785 1.89217627 :BAN00039: 39 0.268256 0.406298 0.10466439 :BAN00040: 40 0.268452 0.429859 0.08081270 :BAN00041: 41 0.351665 0.512950 0.00000000 :BAN00042: 42 0.351665 0.516378 0.00000000 :BAN00043: 43 0.515077 0.681181 0.00000000 :BAN00044: 44 0.538908 0.751359 0.00000000 :BAN00045: 45 0.615258 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3385 1.2601 1.2028 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.297526 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729970 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986523449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518152 Ry :2S 001: 2S -59.416115866 Ry :2PP001: 2P* -51.118389823 Ry :2P 001: 2P -50.200961748 Ry :3S 001: 3S -6.085437813 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.194 0.000 0.000 426.194 :1S 002: 1S -860.325492706 Ry :2S 002: 2S -108.457615254 Ry :2PP002: 2P* -96.814205849 Ry :2P 002: 2P -94.126916355 Ry :3S 002: 3S -13.214213124 Ry :3PP002: 3P* -9.303153901 Ry :3P 002: 3P -8.934093262 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.265971345 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839183 0.000000 14883.122842 14888.962025 :RTO002: 2 39.080203 0.000000 34991.585369 35030.665572 :RTO003: 3 50.243674 0.000000 823.004799 873.248473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0001411 for atom 1 spin 1) 0.0000765 :BIG check (qbig,qrms,qtot) 0.470D-04 0.665D-04 0.765D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001167 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0032 Expected 0.0202 Next 0.6392 All 1.0044 :INFO : Bounds 0.637D-01 0.200D+00 0.156D+00 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.791 RED 1.003 PRED 0.020 NEXT 0.639 :INFO : DMIXM and Projections 0.637D-01 0.639D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.765D-04 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.375D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.929 0.000 0.000 -117.929 partial forces :FOR003: 3.ATOM 97.734 0.000 0.000 -97.734 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.929 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.734000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.21490 *10**21 V / m**2 V20 TOT/SRF= 0.18611 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10745 0.00000 0.00000 -0.10745 0.00000 0.00000 0.00000 -0.10745 0.00000 0.00000 -0.10745 0.00000 0.00000 0.00000 0.21490 0.00000 0.00000 0.21490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73182 *10**21 V / m**2 V20 TOT/SRF= -1.49980 -0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86591 0.00000 0.00000 0.86591 0.00000 0.00000 0.00000 0.86591 0.00000 0.00000 0.86591 0.00000 0.00000 0.00000 -1.73182 0.00000 0.00000 -1.73182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51135 *10**21 V / m**2 V20 TOT/SRF= -0.44284 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 -0.51135 0.00000 0.00000 -0.51135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.968 0.000 0.000 -545.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.964 0.000 0.000 -156.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274553E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274553E-01 :DEN : DENSITY INTEGRALS = -6269.138167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41193 -0.39354 v5,v5c,v5x -1.31605 -0.56186 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60169 v5,v5c,v5x 0.03484 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970665 -3.5970665 -3.5918635 -3.5918635 -3.5869366 :EIG00006: -3.5858021 -3.4738576 -3.4735764 -2.2207079 -2.2205929 :EIG00011: -2.2199989 -2.2199775 -2.2199608 -2.2199608 -2.2198706 :EIG00016: -2.2198706 -2.2189772 -2.2189391 -1.4116577 -1.4116577 :EIG00021: -1.4104271 -1.4100701 -1.4100701 -1.4087839 -0.5270218 :EIG00026: -0.4353651 -0.0143202 0.0532276 0.0978275 0.0978275 :EIG00031: 0.1387917 0.1766046 0.1766046 0.2459535 0.2478779 :EIG00036: 0.2869443 0.3135756 0.3135756 0.3300339 0.4281351 :EIG00041: 0.4752765 0.5163928 0.5163928 0.6301115 0.6611493 :EIG00046: 0.7265839 0.7983223 0.7983223 0.8242873 0.9734575 :EIG00051: 1.0542306 1.1097779 1.1259878 1.1259878 1.1567181 :EIG00056: 1.1567181 1.2010107 1.2391605 1.2898340 1.4046576 :EIG00061: 1.4046576 1.4630508 1.4630508 1.4714233 1.5007967 :EIG00066: 1.5787740 1.5994091 1.6441862 1.6441862 1.7027737 :EIG00071: 1.7305950 1.8856717 1.9289863 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083861 0.136497 2.00000000 :BAN00031: 31 0.107408 0.179230 2.00000000 :BAN00032: 32 0.126253 0.179230 2.00000000 :BAN00033: 33 0.158871 0.212228 2.00000000 :BAN00034: 34 0.182630 0.247217 2.00000000 :BAN00035: 35 0.188294 0.284131 2.00000000 :BAN00036: 36 0.189505 0.286950 2.00000000 :BAN00037: 37 0.238532 0.315378 1.92237472 :BAN00038: 38 0.238532 0.315815 1.89215307 :BAN00039: 39 0.268279 0.406320 0.10468900 :BAN00040: 40 0.268476 0.429879 0.08078320 :BAN00041: 41 0.351705 0.512964 0.00000000 :BAN00042: 42 0.351705 0.516393 0.00000000 :BAN00043: 43 0.515081 0.681165 0.00000000 :BAN00044: 44 0.538885 0.751371 0.00000000 :BAN00045: 45 0.615256 0.784083 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2597 1.2027 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.270505 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729705 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490153 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985467552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8205807221 = 26.120347953 sum_i Sigma_oo(i)*n(i)/2= 81.5834631013 *n/2= 81.5503288025 :EORB -0.69526020503 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492578222 Ry :2S 001: 2S -59.416147724 Ry :2PP001: 2P* -51.118426280 Ry :2P 001: 2P -50.200997811 Ry :3S 001: 3S -6.085403103 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.643 0.000 0.000 427.643 :1S 002: 1S -860.325495154 Ry :2S 002: 2S -108.457621202 Ry :2PP002: 2P* -96.814211470 Ry :2P 002: 2P -94.126921905 Ry :3S 002: 3S -13.214210799 Ry :3PP002: 3P* -9.303151328 Ry :3P 002: 3P -8.934090466 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.702 0.000 0.000 58.702 :1S 003: 1S -75.265962499 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838819 0.000000 14883.112936 14888.951755 :RTO002: 2 39.080132 0.000000 34991.575488 35030.655621 :RTO003: 3 50.243928 0.000000 823.005006 873.248933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001033 :DIS : CHARGE DISTANCE ( 0.0002008 for atom 1 spin 1) 0.0001180 :BIG check (qbig,qrms,qtot) 0.669D-04 0.944D-04 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00451 DISTAN 0.0000712 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000697 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.0015 Expected 0.6392 Next 0.9381 All 0.6362 :INFO : Bounds 0.100D+00 0.200D+00 0.107D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 1.001 PRED 0.639 NEXT 0.938 :INFO : DMIXM and Projections 0.100D+00 0.938D+00 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.145D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.760D-03 |PRATT|= 0.374D-03 ANGLE= 50.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.325 0.000 0.000 -118.325 partial forces :FOR003: 3.ATOM 98.262 0.000 0.000 -98.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.325 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.325000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.262000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.21884 *10**21 V / m**2 V20 TOT/SRF= 0.18952 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10942 0.00000 0.00000 -0.10942 0.00000 0.00000 0.00000 -0.10942 0.00000 0.00000 -0.10942 0.00000 0.00000 0.00000 0.21884 0.00000 0.00000 0.21884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73178 *10**21 V / m**2 V20 TOT/SRF= -1.49976 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86589 0.00000 0.00000 0.86589 0.00000 0.00000 0.00000 0.86589 0.00000 0.00000 0.86589 0.00000 0.00000 0.00000 -1.73178 0.00000 0.00000 -1.73178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.800 0.000 0.000 -545.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.927 0.000 0.000 -156.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274198E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274198E-01 :DEN : DENSITY INTEGRALS = -6269.137465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41195 -0.39358 v5,v5c,v5x -1.31605 -0.56186 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03485 0.63653 -0.60169 v5,v5c,v5x 0.03485 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970702 -3.5970702 -3.5918673 -3.5918673 -3.5869633 :EIG00006: -3.5858289 -3.4738553 -3.4735742 -2.2207102 -2.2205953 :EIG00011: -2.2200013 -2.2199799 -2.2199629 -2.2199629 -2.2198726 :EIG00016: -2.2198726 -2.2189793 -2.2189411 -1.4116554 -1.4116554 :EIG00021: -1.4104253 -1.4100679 -1.4100679 -1.4087821 -0.5270255 :EIG00026: -0.4353688 -0.0143235 0.0532271 0.0978166 0.0978166 :EIG00031: 0.1387901 0.1765965 0.1765965 0.2459353 0.2478635 :EIG00036: 0.2869443 0.3135643 0.3135643 0.3300323 0.4281339 :EIG00041: 0.4752717 0.5163845 0.5163845 0.6301098 0.6611400 :EIG00046: 0.7265768 0.7983226 0.7983226 0.8242829 0.9734473 :EIG00051: 1.0542316 1.1097754 1.1259855 1.1259855 1.1567149 :EIG00056: 1.1567149 1.2010090 1.2391572 1.2898401 1.4046569 :EIG00061: 1.4046569 1.4630480 1.4630480 1.4714181 1.5007929 :EIG00066: 1.5787721 1.5994041 1.6441863 1.6441863 1.7027642 :EIG00071: 1.7305961 1.8856693 1.9289874 1.9375105 1.9375105 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136493 2.00000000 :BAN00031: 31 0.107399 0.179230 2.00000000 :BAN00032: 32 0.126246 0.179230 2.00000000 :BAN00033: 33 0.158865 0.212222 2.00000000 :BAN00034: 34 0.182620 0.247199 2.00000000 :BAN00035: 35 0.188283 0.284117 2.00000000 :BAN00036: 36 0.189493 0.286950 2.00000000 :BAN00037: 37 0.238518 0.315367 1.92238886 :BAN00038: 38 0.238518 0.315803 1.89215717 :BAN00039: 39 0.268264 0.406314 0.10468853 :BAN00040: 40 0.268460 0.429878 0.08076544 :BAN00041: 41 0.351696 0.512956 0.00000000 :BAN00042: 42 0.351696 0.516385 0.00000000 :BAN00043: 43 0.515077 0.681158 0.00000000 :BAN00044: 44 0.538881 0.751370 0.00000000 :BAN00045: 45 0.615252 0.784080 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2150 0.0277 2.1324 4.3182 0.0000 1.3389 1.2572 1.2021 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.151471 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5478 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6125 0.1003 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.742366 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489954 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985404167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492591505 Ry :2S 001: 2S -59.416161677 Ry :2PP001: 2P* -51.118440183 Ry :2P 001: 2P -50.201011716 Ry :3S 001: 3S -6.085414810 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.548 0.000 0.000 427.548 :1S 002: 1S -860.325495215 Ry :2S 002: 2S -108.457621776 Ry :2PP002: 2P* -96.814211949 Ry :2P 002: 2P -94.126922396 Ry :3S 002: 3S -13.214212839 Ry :3PP002: 3P* -9.303153392 Ry :3P 002: 3P -8.934092560 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265965066 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839019 0.000000 14883.113930 14888.952949 :RTO002: 2 39.079507 0.000000 34991.575685 35030.655192 :RTO003: 3 50.243838 0.000000 823.005041 873.248879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001171 :DIS : CHARGE DISTANCE ( 0.0003716 for atom 1 spin 1) 0.0002142 :BIG check (qbig,qrms,qtot) 0.124D-03 0.171D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00451 DISTAN 0.0000831 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001341 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.5907 Expected 0.9381 Next 0.1888 All 1.8315 :INFO : Bounds 0.547D-01 0.200D+00 0.530D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.443 RED 1.591 PRED 0.938 NEXT 0.189 :INFO : DMIXM and Projections 0.547D-01 0.189D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.913D-04 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.373D-03 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.252 0.000 0.000 -118.252 partial forces :FOR003: 3.ATOM 98.255 0.000 0.000 -98.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.252 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.252000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.255000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18969 *10**21 V / m**2 V20 TOT/SRF= 0.16428 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09484 0.00000 0.00000 -0.09484 0.00000 0.00000 0.00000 -0.09484 0.00000 0.00000 -0.09484 0.00000 0.00000 0.00000 0.18969 0.00000 0.00000 0.18969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74235 *10**21 V / m**2 V20 TOT/SRF= -1.50892 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87117 0.00000 0.00000 0.87117 0.00000 0.00000 0.00000 0.87117 0.00000 0.00000 0.87117 0.00000 0.00000 0.00000 -1.74235 0.00000 0.00000 -1.74235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51174 *10**21 V / m**2 V20 TOT/SRF= -0.44318 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51174 0.00000 0.00000 -0.51174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.249 0.000 0.000 -544.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.361 0.000 0.000 -156.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274416E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274416E-01 :DEN : DENSITY INTEGRALS = -6269.137076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41203 -0.39355 v5,v5c,v5x -1.31613 -0.56196 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971457 -3.5971457 -3.5919428 -3.5919428 -3.5869350 :EIG00006: -3.5858005 -3.4738260 -3.4735449 -2.2207162 -2.2206013 :EIG00011: -2.2200073 -2.2199859 -2.2199641 -2.2199641 -2.2198739 :EIG00016: -2.2198739 -2.2189790 -2.2189408 -1.4116269 -1.4116269 :EIG00021: -1.4103986 -1.4100394 -1.4100394 -1.4087555 -0.5270537 :EIG00026: -0.4353880 -0.0143354 0.0531663 0.0977879 0.0977879 :EIG00031: 0.1387012 0.1765670 0.1765670 0.2459275 0.2478681 :EIG00036: 0.2868525 0.3135352 0.3135352 0.3299425 0.4281155 :EIG00041: 0.4752771 0.5163711 0.5163711 0.6300681 0.6611381 :EIG00046: 0.7265670 0.7983224 0.7983224 0.8242843 0.9734769 :EIG00051: 1.0542303 1.1097734 1.1259488 1.1259488 1.1567215 :EIG00056: 1.1567215 1.2010008 1.2391377 1.2898597 1.4046570 :EIG00061: 1.4046570 1.4630328 1.4630328 1.4714306 1.5007539 :EIG00066: 1.5787698 1.5993874 1.6442053 1.6442053 1.7027715 :EIG00071: 1.7305995 1.8856543 1.9289805 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136456 2.00000000 :BAN00031: 31 0.107365 0.179204 2.00000000 :BAN00032: 32 0.126201 0.179204 2.00000000 :BAN00033: 33 0.158826 0.212157 2.00000000 :BAN00034: 34 0.182574 0.247189 2.00000000 :BAN00035: 35 0.188247 0.284112 2.00000000 :BAN00036: 36 0.189461 0.286858 2.00000000 :BAN00037: 37 0.238497 0.315336 1.92235609 :BAN00038: 38 0.238497 0.315773 1.89218290 :BAN00039: 39 0.268240 0.406291 0.10466080 :BAN00040: 40 0.268436 0.429856 0.08080021 :BAN00041: 41 0.351653 0.512943 0.00000000 :BAN00042: 42 0.351653 0.516371 0.00000000 :BAN00043: 43 0.515075 0.681179 0.00000000 :BAN00044: 44 0.538907 0.751357 0.00000000 :BAN00045: 45 0.615255 0.784054 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3387 1.2576 1.2023 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.182565 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.742709 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489766 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986493844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492533850 Ry :2S 001: 2S -59.416132446 Ry :2PP001: 2P* -51.118406319 Ry :2P 001: 2P -50.200978251 Ry :3S 001: 3S -6.085453100 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.280 0.000 0.000 426.280 :1S 002: 1S -860.325492927 Ry :2S 002: 2S -108.457615923 Ry :2PP002: 2P* -96.814206442 Ry :2P 002: 2P -94.126916955 Ry :3S 002: 3S -13.214214646 Ry :3PP002: 3P* -9.303155433 Ry :3P 002: 3P -8.934094810 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.635 0.000 0.000 58.635 :1S 003: 1S -75.265968249 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839406 0.000000 14883.123118 14888.962524 :RTO002: 2 39.079547 0.000000 34991.585249 35030.664796 :RTO003: 3 50.243540 0.000000 823.004822 873.248361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000846 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0001512 for atom 1 spin 1) 0.0000816 :BIG check (qbig,qrms,qtot) 0.504D-04 0.708D-04 0.816D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000441 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000602 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.4911 Expected 0.1888 Next 0.3996 All 0.4538 :INFO : Bounds 0.109D+00 0.200D+00 0.250D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 0.491 PRED 0.189 NEXT 0.400 :INFO : DMIXM and Projections 0.109D+00 0.400D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.943D-04 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.338D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478807 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.969 0.000 0.000 -117.969 partial forces :FOR003: 3.ATOM 97.726 0.000 0.000 -97.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.969 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.726000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18587 *10**21 V / m**2 V20 TOT/SRF= 0.16097 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09293 0.00000 0.00000 -0.09293 0.00000 0.00000 0.00000 -0.09293 0.00000 0.00000 -0.09293 0.00000 0.00000 0.00000 0.18587 0.00000 0.00000 0.18587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74287 *10**21 V / m**2 V20 TOT/SRF= -1.50937 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87143 0.00000 0.00000 0.87143 0.00000 0.00000 0.00000 0.87143 0.00000 0.00000 0.87143 0.00000 0.00000 0.00000 -1.74287 0.00000 0.00000 -1.74287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51172 *10**21 V / m**2 V20 TOT/SRF= -0.44316 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51172 0.00000 0.00000 -0.51172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.577 0.000 0.000 -544.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.380 0.000 0.000 -156.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274642E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274642E-01 :DEN : DENSITY INTEGRALS = -6269.136795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971627 -3.5971627 -3.5919598 -3.5919598 -3.5869302 :EIG00006: -3.5857957 -3.4738227 -3.4735416 -2.2207143 -2.2205993 :EIG00011: -2.2200053 -2.2199839 -2.2199623 -2.2199623 -2.2198721 :EIG00016: -2.2198721 -2.2189772 -2.2189390 -1.4116235 -1.4116235 :EIG00021: -1.4103953 -1.4100361 -1.4100361 -1.4087522 -0.5270546 :EIG00026: -0.4353871 -0.0143365 0.0531559 0.0977857 0.0977857 :EIG00031: 0.1386842 0.1765650 0.1765650 0.2459288 0.2478698 :EIG00036: 0.2868335 0.3135322 0.3135322 0.3299235 0.4281134 :EIG00041: 0.4752805 0.5163719 0.5163719 0.6300627 0.6611408 :EIG00046: 0.7265721 0.7983217 0.7983217 0.8242858 0.9734827 :EIG00051: 1.0542289 1.1097747 1.1259460 1.1259460 1.1567233 :EIG00056: 1.1567233 1.2010019 1.2391400 1.2898593 1.4046577 :EIG00061: 1.4046577 1.4630346 1.4630346 1.4714343 1.5007518 :EIG00066: 1.5787677 1.5993903 1.6442062 1.6442062 1.7027764 :EIG00071: 1.7305984 1.8856545 1.9289797 1.9375087 1.9375087 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136453 2.00000000 :BAN00031: 31 0.107362 0.179202 2.00000000 :BAN00032: 32 0.126195 0.179202 2.00000000 :BAN00033: 33 0.158821 0.212145 2.00000000 :BAN00034: 34 0.182567 0.247189 2.00000000 :BAN00035: 35 0.188243 0.284114 2.00000000 :BAN00036: 36 0.189456 0.286839 2.00000000 :BAN00037: 37 0.238493 0.315333 1.92234941 :BAN00038: 38 0.238493 0.315770 1.89218790 :BAN00039: 39 0.268236 0.406288 0.10465564 :BAN00040: 40 0.268432 0.429853 0.08080705 :BAN00041: 41 0.351644 0.512944 0.00000000 :BAN00042: 42 0.351644 0.516372 0.00000000 :BAN00043: 43 0.515077 0.681185 0.00000000 :BAN00044: 44 0.538910 0.751357 0.00000000 :BAN00045: 45 0.615256 0.784053 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3387 1.2577 1.2024 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.189020 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.742880 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489761 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986641974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492541789 Ry :2S 001: 2S -59.416141355 Ry :2PP001: 2P* -51.118415104 Ry :2P 001: 2P -50.200987047 Ry :3S 001: 3S -6.085462887 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.483 0.000 0.000 426.483 :1S 002: 1S -860.325492377 Ry :2S 002: 2S -108.457615021 Ry :2PP002: 2P* -96.814205600 Ry :2P 002: 2P -94.126916107 Ry :3S 002: 3S -13.214212859 Ry :3PP002: 3P* -9.303153632 Ry :3P 002: 3P -8.934092992 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265962963 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839445 0.000000 14883.122573 14888.962018 :RTO002: 2 39.079471 0.000000 34991.585159 35030.664630 :RTO003: 3 50.243486 0.000000 823.004802 873.248288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478807 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0000973 for atom 1 spin 1) 0.0000540 :BIG check (qbig,qrms,qtot) 0.324D-04 0.462D-04 0.540D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000441 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.7908 Expected 0.3996 Next 0.4499 All 0.7413 :INFO : Bounds 0.148D+00 0.200D+00 0.222D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.791 PRED 0.400 NEXT 0.450 :INFO : DMIXM and Projections 0.148D+00 0.450D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.104D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.337D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478847 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.094 0.000 0.000 -118.094 partial forces :FOR003: 3.ATOM 97.728 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.094 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.728000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.18033 *10**21 V / m**2 V20 TOT/SRF= 0.15617 -0.01914 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09017 0.00000 0.00000 -0.09017 0.00000 0.00000 0.00000 -0.09017 0.00000 0.00000 -0.09017 0.00000 0.00000 0.00000 0.18033 0.00000 0.00000 0.18033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74426 *10**21 V / m**2 V20 TOT/SRF= -1.51057 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87213 0.00000 0.00000 0.87213 0.00000 0.00000 0.00000 0.87213 0.00000 0.00000 0.87213 0.00000 0.00000 0.00000 -1.74426 0.00000 0.00000 -1.74426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51162 *10**21 V / m**2 V20 TOT/SRF= -0.44308 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 -0.51162 0.00000 0.00000 -0.51162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.793 0.000 0.000 -544.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.417 0.000 0.000 -156.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274877E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274877E-01 :DEN : DENSITY INTEGRALS = -6269.136808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41201 -0.39350 v5,v5c,v5x -1.31616 -0.56200 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971778 -3.5971778 -3.5919750 -3.5919750 -3.5869156 :EIG00006: -3.5857811 -3.4738217 -3.4735406 -2.2207120 -2.2205971 :EIG00011: -2.2200031 -2.2199818 -2.2199601 -2.2199601 -2.2198698 :EIG00016: -2.2198698 -2.2189748 -2.2189366 -1.4116225 -1.4116225 :EIG00021: -1.4103942 -1.4100351 -1.4100351 -1.4087511 -0.5270549 :EIG00026: -0.4353856 -0.0143376 0.0531454 0.0977870 0.0977870 :EIG00031: 0.1386673 0.1765654 0.1765654 0.2459366 0.2478762 :EIG00036: 0.2868150 0.3135328 0.3135328 0.3299049 0.4281112 :EIG00041: 0.4752835 0.5163750 0.5163750 0.6300582 0.6611451 :EIG00046: 0.7265788 0.7983199 0.7983199 0.8242881 0.9734877 :EIG00051: 1.0542268 1.1097757 1.1259436 1.1259436 1.1567244 :EIG00056: 1.1567244 1.2010033 1.2391429 1.2898575 1.4046584 :EIG00061: 1.4046584 1.4630372 1.4630372 1.4714382 1.5007514 :EIG00066: 1.5787654 1.5993951 1.6442060 1.6442060 1.7027809 :EIG00071: 1.7305970 1.8856546 1.9289787 1.9375080 1.9375080 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136452 2.00000000 :BAN00031: 31 0.107361 0.179198 2.00000000 :BAN00032: 32 0.126191 0.179198 2.00000000 :BAN00033: 33 0.158818 0.212135 2.00000000 :BAN00034: 34 0.182564 0.247196 2.00000000 :BAN00035: 35 0.188243 0.284120 2.00000000 :BAN00036: 36 0.189456 0.286821 2.00000000 :BAN00037: 37 0.238495 0.315334 1.92233795 :BAN00038: 38 0.238495 0.315770 1.89219199 :BAN00039: 39 0.268237 0.406288 0.10465017 :BAN00040: 40 0.268433 0.429850 0.08081989 :BAN00041: 41 0.351638 0.512947 0.00000000 :BAN00042: 42 0.351638 0.516375 0.00000000 :BAN00043: 43 0.515079 0.681190 0.00000000 :BAN00044: 44 0.538913 0.751356 0.00000000 :BAN00045: 45 0.615257 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3387 1.2578 1.2024 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1461 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.197906 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.743032 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489771 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986709009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492537656 Ry :2S 001: 2S -59.416140395 Ry :2PP001: 2P* -51.118413674 Ry :2P 001: 2P -50.200985659 Ry :3S 001: 3S -6.085467930 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.628 0.000 0.000 426.628 :1S 002: 1S -860.325491879 Ry :2S 002: 2S -108.457613840 Ry :2PP002: 2P* -96.814204524 Ry :2P 002: 2P -94.126915021 Ry :3S 002: 3S -13.214210693 Ry :3PP002: 3P* -9.303151455 Ry :3P 002: 3P -8.934090797 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265962754 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839483 0.000000 14883.122390 14888.961873 :RTO002: 2 39.079398 0.000000 34991.585424 35030.664821 :RTO003: 3 50.243474 0.000000 823.004782 873.248256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478847 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0000661 for atom 1 spin 1) 0.0000371 :BIG check (qbig,qrms,qtot) 0.220D-04 0.307D-04 0.371D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000267 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.6912 Expected 0.4499 Next 0.3533 All 0.6221 :INFO : Bounds 0.237D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 0.691 PRED 0.450 NEXT 0.353 :INFO : DMIXM and Projections 0.200D+00 0.353D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.103D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.841D-03 |PRATT|= 0.283D-03 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.165 0.000 0.000 -118.165 partial forces :FOR003: 3.ATOM 97.745 0.000 0.000 -97.745 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.165 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.745000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17257 *10**21 V / m**2 V20 TOT/SRF= 0.14945 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08629 0.00000 0.00000 -0.08629 0.00000 0.00000 0.00000 -0.08629 0.00000 0.00000 -0.08629 0.00000 0.00000 0.00000 0.17257 0.00000 0.00000 0.17257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74673 *10**21 V / m**2 V20 TOT/SRF= -1.51271 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87337 0.00000 0.00000 0.87337 0.00000 0.00000 0.00000 0.87337 0.00000 0.00000 0.87337 0.00000 0.00000 0.00000 -1.74673 0.00000 0.00000 -1.74673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.449 0.000 0.000 -545.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.562 0.000 0.000 -156.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275280E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275280E-01 :DEN : DENSITY INTEGRALS = -6269.136399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41198 -0.39347 v5,v5c,v5x -1.31620 -0.56206 -0.75414 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972107 -3.5972107 -3.5920079 -3.5920079 -3.5868978 :EIG00006: -3.5857632 -3.4738219 -3.4735407 -2.2207068 -2.2205918 :EIG00011: -2.2199980 -2.2199767 -2.2199549 -2.2199549 -2.2198647 :EIG00016: -2.2198647 -2.2189695 -2.2189313 -1.4116225 -1.4116225 :EIG00021: -1.4103940 -1.4100351 -1.4100351 -1.4087509 -0.5270536 :EIG00026: -0.4353811 -0.0143405 0.0531258 0.0977877 0.0977877 :EIG00031: 0.1386339 0.1765658 0.1765658 0.2459468 0.2478836 :EIG00036: 0.2867779 0.3135315 0.3135315 0.3298665 0.4281073 :EIG00041: 0.4752880 0.5163799 0.5163799 0.6300509 0.6611510 :EIG00046: 0.7265934 0.7983157 0.7983157 0.8242916 0.9734906 :EIG00051: 1.0542220 1.1097772 1.1259414 1.1259414 1.1567248 :EIG00056: 1.1567248 1.2010068 1.2391515 1.2898537 1.4046601 :EIG00061: 1.4046601 1.4630447 1.4630447 1.4714436 1.5007540 :EIG00066: 1.5787586 1.5994076 1.6442029 1.6442029 1.7027861 :EIG00071: 1.7305935 1.8856559 1.9289779 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136450 2.00000000 :BAN00031: 31 0.107359 0.179194 2.00000000 :BAN00032: 32 0.126183 0.179194 2.00000000 :BAN00033: 33 0.158813 0.212114 2.00000000 :BAN00034: 34 0.182554 0.247204 2.00000000 :BAN00035: 35 0.188241 0.284129 2.00000000 :BAN00036: 36 0.189453 0.286784 2.00000000 :BAN00037: 37 0.238494 0.315333 1.92232023 :BAN00038: 38 0.238494 0.315769 1.89220105 :BAN00039: 39 0.268234 0.406285 0.10464008 :BAN00040: 40 0.268431 0.429844 0.08083863 :BAN00041: 41 0.351623 0.512952 0.00000000 :BAN00042: 42 0.351623 0.516380 0.00000000 :BAN00043: 43 0.515083 0.681198 0.00000000 :BAN00044: 44 0.538914 0.751357 0.00000000 :BAN00045: 45 0.615260 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2580 1.2025 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.212945 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.743272 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1280 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489790 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986950484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492547781 Ry :2S 001: 2S -59.416154383 Ry :2PP001: 2P* -51.118427202 Ry :2P 001: 2P -50.200999231 Ry :3S 001: 3S -6.085484184 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.118 0.000 0.000 427.118 :1S 002: 1S -860.325489719 Ry :2S 002: 2S -108.457610989 Ry :2PP002: 2P* -96.814201782 Ry :2P 002: 2P -94.126912258 Ry :3S 002: 3S -13.214205772 Ry :3PP002: 3P* -9.303146484 Ry :3P 002: 3P -8.934085782 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.713 0.000 0.000 58.713 :1S 003: 1S -75.265961949 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839542 0.000000 14883.120984 14888.960527 :RTO002: 2 39.079225 0.000000 34991.584629 35030.663854 :RTO003: 3 50.243463 0.000000 823.004784 873.248247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478688 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000563 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0000563 for atom 1 spin 1) 0.0000305 :BIG check (qbig,qrms,qtot) 0.188D-04 0.253D-04 0.305D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00431 DISTAN 0.0000127 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000149 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.5035 Expected 0.3533 Next 0.1998 All 0.5432 :INFO : Bounds 0.368D+00 0.200D+00 0.501D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.866 RED 0.503 PRED 0.353 NEXT 0.200 :INFO : DMIXM and Projections 0.200D+00 0.200D+00 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.444D-04 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.420D-03 |PRATT|= 0.153D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.331 0.000 0.000 -118.331 partial forces :FOR003: 3.ATOM 97.849 0.000 0.000 -97.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.331 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.849 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.331000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.849000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17500 *10**21 V / m**2 V20 TOT/SRF= 0.15156 -0.01922 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08750 0.00000 0.00000 -0.08750 0.00000 0.00000 0.00000 -0.08750 0.00000 0.00000 -0.08750 0.00000 0.00000 0.00000 0.17500 0.00000 0.00000 0.17500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74771 *10**21 V / m**2 V20 TOT/SRF= -1.51356 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87385 0.00000 0.00000 0.87385 0.00000 0.00000 0.00000 0.87385 0.00000 0.00000 0.87385 0.00000 0.00000 0.00000 -1.74771 0.00000 0.00000 -1.74771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.054 0.000 0.000 -545.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.530 0.000 0.000 -156.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901876E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275003E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275003E-01 :DEN : DENSITY INTEGRALS = -6269.136573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31619 -0.56205 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60168 v5,v5c,v5x 0.03482 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971999 -3.5971999 -3.5919971 -3.5919971 -3.5869013 :EIG00006: -3.5857667 -3.4738238 -3.4735427 -2.2207100 -2.2205951 :EIG00011: -2.2200014 -2.2199800 -2.2199574 -2.2199574 -2.2198672 :EIG00016: -2.2198672 -2.2189717 -2.2189335 -1.4116245 -1.4116245 :EIG00021: -1.4103961 -1.4100371 -1.4100371 -1.4087530 -0.5270546 :EIG00026: -0.4353834 -0.0143411 0.0531316 0.0977877 0.0977877 :EIG00031: 0.1386436 0.1765657 0.1765657 0.2459451 0.2478817 :EIG00036: 0.2867898 0.3135322 0.3135322 0.3298778 0.4281080 :EIG00041: 0.4752835 0.5163782 0.5163782 0.6300542 0.6611468 :EIG00046: 0.7265883 0.7983155 0.7983155 0.8242896 0.9734819 :EIG00051: 1.0542226 1.1097751 1.1259422 1.1259422 1.1567219 :EIG00056: 1.1567219 1.2010055 1.2391489 1.2898562 1.4046597 :EIG00061: 1.4046597 1.4630431 1.4630431 1.4714392 1.5007551 :EIG00066: 1.5787593 1.5994054 1.6442017 1.6442017 1.7027786 :EIG00071: 1.7305945 1.8856547 1.9289787 1.9375051 1.9375051 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083792 0.136450 2.00000000 :BAN00031: 31 0.107359 0.179194 2.00000000 :BAN00032: 32 0.126186 0.179194 2.00000000 :BAN00033: 33 0.158814 0.212120 2.00000000 :BAN00034: 34 0.182557 0.247203 2.00000000 :BAN00035: 35 0.188242 0.284127 2.00000000 :BAN00036: 36 0.189454 0.286796 2.00000000 :BAN00037: 37 0.238495 0.315333 1.92232480 :BAN00038: 38 0.238495 0.315770 1.89219853 :BAN00039: 39 0.268236 0.406286 0.10464287 :BAN00040: 40 0.268433 0.429845 0.08083380 :BAN00041: 41 0.351627 0.512950 0.00000000 :BAN00042: 42 0.351627 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751357 0.00000000 :BAN00045: 45 0.615259 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2580 1.2025 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1461 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208679 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.743059 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0940 0.1146 0.1280 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489783 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986920961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8249940904 = 26.120957997 sum_i Sigma_oo(i)*n(i)/2= 81.5872648066 *n/2= 81.5799429674 :EORB -0.698964654124 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535451 Ry :2S 001: 2S -59.416143996 Ry :2PP001: 2P* -51.118416511 Ry :2P 001: 2P -50.200988566 Ry :3S 001: 3S -6.085477981 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.891 0.000 0.000 426.891 :1S 002: 1S -860.325490742 Ry :2S 002: 2S -108.457612194 Ry :2PP002: 2P* -96.814202931 Ry :2P 002: 2P -94.126913415 Ry :3S 002: 3S -13.214208414 Ry :3PP002: 3P* -9.303149146 Ry :3P 002: 3P -8.934088472 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265968242 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839530 0.000000 14883.122035 14888.961565 :RTO002: 2 39.079314 0.000000 34991.585049 35030.664363 :RTO003: 3 50.243503 0.000000 823.004810 873.248312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069721 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0000104 for atom 1 spin 1) 0.0000052 :BIG check (qbig,qrms,qtot) 0.345D-05 0.456D-05 0.525D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00430 DISTAN 0.0000039 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000038 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.2842 Expected 0.1998 Next 0.2979 All 0.2633 :INFO : Bounds 0.400D+00 0.200D+00 0.336D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.717 RED 0.284 PRED 0.200 NEXT 0.298 :INFO : DMIXM and Projections 0.200D+00 0.298D+00 :DIRP : |BROYD|= 0.442D-04 |PRATT|= 0.131D-04 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.864D-04 |PRATT|= 0.402D-04 ANGLE= 91.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478885 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891205 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.163 0.000 0.000 -118.163 partial forces :FOR003: 3.ATOM 97.840 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.840000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17560 *10**21 V / m**2 V20 TOT/SRF= 0.15207 -0.01922 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08780 0.00000 0.00000 -0.08780 0.00000 0.00000 0.00000 -0.08780 0.00000 0.00000 -0.08780 0.00000 0.00000 0.00000 0.17560 0.00000 0.00000 0.17560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74791 *10**21 V / m**2 V20 TOT/SRF= -1.51373 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87395 0.00000 0.00000 0.87395 0.00000 0.00000 0.00000 0.87395 0.00000 0.00000 0.87395 0.00000 0.00000 0.00000 -1.74791 0.00000 0.00000 -1.74791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51105 *10**21 V / m**2 V20 TOT/SRF= -0.44258 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 -0.51105 0.00000 0.00000 -0.51105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.063 0.000 0.000 -545.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.521 0.000 0.000 -156.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274958E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274958E-01 :DEN : DENSITY INTEGRALS = -6269.136602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31619 -0.56205 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971980 -3.5971980 -3.5919952 -3.5919952 -3.5869016 :EIG00006: -3.5857671 -3.4738231 -3.4735420 -2.2207112 -2.2205962 :EIG00011: -2.2200025 -2.2199811 -2.2199583 -2.2199583 -2.2198681 :EIG00016: -2.2198681 -2.2189726 -2.2189344 -1.4116238 -1.4116238 :EIG00021: -1.4103955 -1.4100364 -1.4100364 -1.4087524 -0.5270552 :EIG00026: -0.4353841 -0.0143411 0.0531324 0.0977875 0.0977875 :EIG00031: 0.1386451 0.1765654 0.1765654 0.2459449 0.2478816 :EIG00036: 0.2867918 0.3135323 0.3135323 0.3298798 0.4281082 :EIG00041: 0.4752827 0.5163780 0.5163780 0.6300547 0.6611460 :EIG00046: 0.7265875 0.7983156 0.7983156 0.8242891 0.9734802 :EIG00051: 1.0542227 1.1097749 1.1259421 1.1259421 1.1567214 :EIG00056: 1.1567214 1.2010054 1.2391484 1.2898571 1.4046599 :EIG00061: 1.4046599 1.4630430 1.4630430 1.4714385 1.5007550 :EIG00066: 1.5787594 1.5994051 1.6442017 1.6442017 1.7027772 :EIG00071: 1.7305947 1.8856544 1.9289789 1.9375050 1.9375050 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083792 0.136450 2.00000000 :BAN00031: 31 0.107359 0.179194 2.00000000 :BAN00032: 32 0.126186 0.179194 2.00000000 :BAN00033: 33 0.158815 0.212121 2.00000000 :BAN00034: 34 0.182558 0.247203 2.00000000 :BAN00035: 35 0.188242 0.284127 2.00000000 :BAN00036: 36 0.189455 0.286798 2.00000000 :BAN00037: 37 0.238495 0.315333 1.92232566 :BAN00038: 38 0.238495 0.315770 1.89219833 :BAN00039: 39 0.268237 0.406286 0.10464306 :BAN00040: 40 0.268433 0.429846 0.08083295 :BAN00041: 41 0.351628 0.512950 0.00000000 :BAN00042: 42 0.351628 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681190 0.00000000 :BAN00044: 44 0.538909 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3387 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224693 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730930 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489615 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987448631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492533064 Ry :2S 001: 2S -59.416141834 Ry :2PP001: 2P* -51.118414310 Ry :2P 001: 2P -50.200986368 Ry :3S 001: 3S -6.085476749 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.905 0.000 0.000 426.905 :1S 002: 1S -860.325491532 Ry :2S 002: 2S -108.457613055 Ry :2PP002: 2P* -96.814203777 Ry :2P 002: 2P -94.126914262 Ry :3S 002: 3S -13.214209439 Ry :3PP002: 3P* -9.303150169 Ry :3P 002: 3P -8.934089497 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265966858 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838766 0.000000 14883.122022 14888.960788 :RTO002: 2 39.078884 0.000000 34991.584966 35030.663850 :RTO003: 3 50.243393 0.000000 823.004815 873.248208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478885 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0003113 for atom 1 spin 1) 0.0001831 :BIG check (qbig,qrms,qtot) 0.104D-03 0.150D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00430 DISTAN 0.0000621 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000828 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 18.9216 Expected 0.2979 Next 0.0196 All 20.9998 :INFO : Bounds 0.100D+00 0.200D+00 0.510D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.648 RED 18.922 PRED 0.298 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.196D-01 :DIRP : |BROYD|= 0.203D-04 |PRATT|= 0.102D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.383D-04 |PRATT|= 0.421D-03 ANGLE= 69.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478884 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.158 0.000 0.000 -118.158 partial forces :FOR003: 3.ATOM 97.835 0.000 0.000 -97.835 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.158 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.835 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.158000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.835000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17582 *10**21 V / m**2 V20 TOT/SRF= 0.15226 -0.01922 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08791 0.00000 0.00000 -0.08791 0.00000 0.00000 0.00000 -0.08791 0.00000 0.00000 -0.08791 0.00000 0.00000 0.00000 0.17582 0.00000 0.00000 0.17582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74773 *10**21 V / m**2 V20 TOT/SRF= -1.51358 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87387 0.00000 0.00000 0.87387 0.00000 0.00000 0.00000 0.87387 0.00000 0.00000 0.87387 0.00000 0.00000 0.00000 -1.74773 0.00000 0.00000 -1.74773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51107 *10**21 V / m**2 V20 TOT/SRF= -0.44260 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51107 0.00000 0.00000 -0.51107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.001 0.000 0.000 -545.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.525 0.000 0.000 -156.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274951E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274951E-01 :DEN : DENSITY INTEGRALS = -6269.136657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31619 -0.56205 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60168 v5,v5c,v5x 0.03482 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971959 -3.5971959 -3.5919931 -3.5919931 -3.5869014 :EIG00006: -3.5857668 -3.4738242 -3.4735431 -2.2207109 -2.2205959 :EIG00011: -2.2200022 -2.2199808 -2.2199581 -2.2199581 -2.2198679 :EIG00016: -2.2198679 -2.2189724 -2.2189342 -1.4116250 -1.4116250 :EIG00021: -1.4103966 -1.4100375 -1.4100375 -1.4087535 -0.5270546 :EIG00026: -0.4353837 -0.0143408 0.0531339 0.0977883 0.0977883 :EIG00031: 0.1386473 0.1765662 0.1765662 0.2459454 0.2478818 :EIG00036: 0.2867941 0.3135332 0.3135332 0.3298821 0.4281084 :EIG00041: 0.4752826 0.5163783 0.5163783 0.6300555 0.6611462 :EIG00046: 0.7265873 0.7983156 0.7983156 0.8242892 0.9734803 :EIG00051: 1.0542228 1.1097748 1.1259428 1.1259428 1.1567214 :EIG00056: 1.1567214 1.2010054 1.2391484 1.2898565 1.4046596 :EIG00061: 1.4046596 1.4630428 1.4630428 1.4714384 1.5007556 :EIG00066: 1.5787597 1.5994050 1.6442015 1.6442015 1.7027773 :EIG00071: 1.7305947 1.8856546 1.9289789 1.9375051 1.9375051 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083793 0.136450 2.00000000 :BAN00031: 31 0.107360 0.179195 2.00000000 :BAN00032: 32 0.126187 0.179195 2.00000000 :BAN00033: 33 0.158815 0.212123 2.00000000 :BAN00034: 34 0.182559 0.247204 2.00000000 :BAN00035: 35 0.188243 0.284127 2.00000000 :BAN00036: 36 0.189456 0.286800 2.00000000 :BAN00037: 37 0.238496 0.315334 1.92232589 :BAN00038: 38 0.238496 0.315771 1.89219743 :BAN00039: 39 0.268238 0.406287 0.10464389 :BAN00040: 40 0.268434 0.429846 0.08083280 :BAN00041: 41 0.351630 0.512950 0.00000000 :BAN00042: 42 0.351630 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681189 0.00000000 :BAN00044: 44 0.538909 0.751357 0.00000000 :BAN00045: 45 0.615260 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3387 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1466 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224162 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730952 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489619 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987417900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492532334 Ry :2S 001: 2S -59.416140864 Ry :2PP001: 2P* -51.118413375 Ry :2P 001: 2P -50.200985430 Ry :3S 001: 3S -6.085475286 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.862 0.000 0.000 426.862 :1S 002: 1S -860.325491278 Ry :2S 002: 2S -108.457612790 Ry :2PP002: 2P* -96.814203515 Ry :2P 002: 2P -94.126914000 Ry :3S 002: 3S -13.214209175 Ry :3PP002: 3P* -9.303149907 Ry :3P 002: 3P -8.934089236 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265968675 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838758 0.000000 14883.122112 14888.960870 :RTO002: 2 39.078885 0.000000 34991.585032 35030.663917 :RTO003: 3 50.243410 0.000000 823.004815 873.248225 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478884 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001855 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000491 :DIS : CHARGE DISTANCE ( 0.0003039 for atom 1 spin 1) 0.0001795 :BIG check (qbig,qrms,qtot) 0.101D-03 0.147D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00430 DISTAN 0.0000610 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000816 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.9835 Expected 0.0196 Next 0.0143 All 0.9854 :INFO : Bounds 0.101D+00 0.200D+00 0.698D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.582 RED 0.984 PRED 0.020 NEXT 0.014 :INFO : DMIXM and Projections 0.101D+00 0.143D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.100D-03 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.490D-04 |PRATT|= 0.420D-03 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478886 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.139 0.000 0.000 -118.139 partial forces :FOR003: 3.ATOM 97.839 0.000 0.000 -97.839 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.139 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.839 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.139000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.839000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.17553 *10**21 V / m**2 V20 TOT/SRF= 0.15201 -0.01922 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08776 0.00000 0.00000 -0.08776 0.00000 0.00000 0.00000 -0.08776 0.00000 0.00000 -0.08776 0.00000 0.00000 0.00000 0.17553 0.00000 0.00000 0.17553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74802 *10**21 V / m**2 V20 TOT/SRF= -1.51383 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87401 0.00000 0.00000 0.87401 0.00000 0.00000 0.00000 0.87401 0.00000 0.00000 0.87401 0.00000 0.00000 0.00000 -1.74802 0.00000 0.00000 -1.74802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51104 *10**21 V / m**2 V20 TOT/SRF= -0.44258 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 -0.51104 0.00000 0.00000 -0.51104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.048 0.000 0.000 -545.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.515 0.000 0.000 -156.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901907E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274947E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274947E-01 :DEN : DENSITY INTEGRALS = -6269.136624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31619 -0.56205 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971979 -3.5971979 -3.5919950 -3.5919950 -3.5869014 :EIG00006: -3.5857669 -3.4738230 -3.4735418 -2.2207113 -2.2205963 :EIG00011: -2.2200026 -2.2199813 -2.2199584 -2.2199584 -2.2198682 :EIG00016: -2.2198682 -2.2189727 -2.2189345 -1.4116237 -1.4116237 :EIG00021: -1.4103953 -1.4100362 -1.4100362 -1.4087522 -0.5270554 :EIG00026: -0.4353843 -0.0143412 0.0531324 0.0977874 0.0977874 :EIG00031: 0.1386450 0.1765652 0.1765652 0.2459449 0.2478817 :EIG00036: 0.2867918 0.3135323 0.3135323 0.3298798 0.4281082 :EIG00041: 0.4752826 0.5163780 0.5163780 0.6300546 0.6611459 :EIG00046: 0.7265872 0.7983156 0.7983156 0.8242890 0.9734800 :EIG00051: 1.0542228 1.1097749 1.1259419 1.1259419 1.1567213 :EIG00056: 1.1567213 1.2010054 1.2391482 1.2898575 1.4046599 :EIG00061: 1.4046599 1.4630428 1.4630428 1.4714384 1.5007548 :EIG00066: 1.5787595 1.5994049 1.6442018 1.6442018 1.7027769 :EIG00071: 1.7305948 1.8856543 1.9289789 1.9375050 1.9375050 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083792 0.136450 2.00000000 :BAN00031: 31 0.107359 0.179194 2.00000000 :BAN00032: 32 0.126186 0.179194 2.00000000 :BAN00033: 33 0.158814 0.212121 2.00000000 :BAN00034: 34 0.182558 0.247203 2.00000000 :BAN00035: 35 0.188242 0.284127 2.00000000 :BAN00036: 36 0.189455 0.286798 2.00000000 :BAN00037: 37 0.238495 0.315333 1.92232564 :BAN00038: 38 0.238495 0.315770 1.89219840 :BAN00039: 39 0.268237 0.406286 0.10464296 :BAN00040: 40 0.268433 0.429846 0.08083300 :BAN00041: 41 0.351628 0.512950 0.00000000 :BAN00042: 42 0.351628 0.516378 0.00000000 :BAN00043: 43 0.515078 0.681189 0.00000000 :BAN00044: 44 0.538909 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3387 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224705 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730939 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489615 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987447991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492531856 Ry :2S 001: 2S -59.416140885 Ry :2PP001: 2P* -51.118413318 Ry :2P 001: 2P -50.200985380 Ry :3S 001: 3S -6.085476537 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.895 0.000 0.000 426.895 :1S 002: 1S -860.325491459 Ry :2S 002: 2S -108.457612995 Ry :2PP002: 2P* -96.814203713 Ry :2P 002: 2P -94.126914199 Ry :3S 002: 3S -13.214209498 Ry :3PP002: 3P* -9.303150231 Ry :3P 002: 3P -8.934089562 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265966937 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838769 0.000000 14883.122090 14888.960859 :RTO002: 2 39.078889 0.000000 34991.585016 35030.663905 :RTO003: 3 50.243391 0.000000 823.004816 873.248207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478886 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000499 :DIS : CHARGE DISTANCE ( 0.0003104 for atom 1 spin 1) 0.0001826 :BIG check (qbig,qrms,qtot) 0.103D-03 0.149D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00430 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000827 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0175 Expected 0.0143 Next 0.0120 All 1.0136 :INFO : Bounds 0.100D+00 0.200D+00 0.836D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 1.018 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.100D+00 0.120D-01 :DIRP : |BROYD|= 0.559D-04 |PRATT|= 0.103D-03 ANGLE= 132.9 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.421D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478911 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.153 0.000 0.000 -118.153 partial forces :FOR003: 3.ATOM 97.831 0.000 0.000 -97.831 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.153 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.831 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.831000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17405 *10**21 V / m**2 V20 TOT/SRF= 0.15073 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08703 0.00000 0.00000 -0.08703 0.00000 0.00000 0.00000 -0.08703 0.00000 0.00000 -0.08703 0.00000 0.00000 0.00000 0.17405 0.00000 0.00000 0.17405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74864 *10**21 V / m**2 V20 TOT/SRF= -1.51437 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87432 0.00000 0.00000 0.87432 0.00000 0.00000 0.00000 0.87432 0.00000 0.00000 0.87432 0.00000 0.00000 0.00000 -1.74864 0.00000 0.00000 -1.74864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51100 *10**21 V / m**2 V20 TOT/SRF= -0.44254 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 -0.51100 0.00000 0.00000 -0.51100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.216 0.000 0.000 -545.216 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.510 0.000 0.000 -156.510 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901830E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901830E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275002E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275002E-01 :DEN : DENSITY INTEGRALS = -6269.136605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56207 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972042 -3.5972042 -3.5920014 -3.5920014 -3.5868989 :EIG00006: -3.5857644 -3.4738211 -3.4735400 -2.2207103 -2.2205953 :EIG00011: -2.2200017 -2.2199803 -2.2199573 -2.2199573 -2.2198670 :EIG00016: -2.2198670 -2.2189715 -2.2189333 -1.4116218 -1.4116218 :EIG00021: -1.4103935 -1.4100344 -1.4100344 -1.4087504 -0.5270563 :EIG00026: -0.4353842 -0.0143417 0.0531280 0.0977862 0.0977862 :EIG00031: 0.1386380 0.1765641 0.1765641 0.2459456 0.2478827 :EIG00036: 0.2867845 0.3135309 0.3135309 0.3298723 0.4281077 :EIG00041: 0.4752836 0.5163784 0.5163784 0.6300525 0.6611464 :EIG00046: 0.7265888 0.7983154 0.7983154 0.8242893 0.9734810 :EIG00051: 1.0542224 1.1097756 1.1259402 1.1259402 1.1567218 :EIG00056: 1.1567218 1.2010059 1.2391488 1.2898588 1.4046607 :EIG00061: 1.4046607 1.4630435 1.4630435 1.4714393 1.5007535 :EIG00066: 1.5787586 1.5994058 1.6442021 1.6442021 1.7027777 :EIG00071: 1.7305947 1.8856539 1.9289787 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136448 2.00000000 :BAN00031: 31 0.107358 0.179193 2.00000000 :BAN00032: 32 0.126183 0.179193 2.00000000 :BAN00033: 33 0.158812 0.212116 2.00000000 :BAN00034: 34 0.182555 0.247203 2.00000000 :BAN00035: 35 0.188240 0.284128 2.00000000 :BAN00036: 36 0.189453 0.286790 2.00000000 :BAN00037: 37 0.238494 0.315332 1.92232320 :BAN00038: 38 0.238494 0.315768 1.89220094 :BAN00039: 39 0.268235 0.406286 0.10464036 :BAN00040: 40 0.268431 0.429845 0.08083549 :BAN00041: 41 0.351625 0.512950 0.00000000 :BAN00042: 42 0.351625 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.227315 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730939 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489610 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987491351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492532114 Ry :2S 001: 2S -59.416142067 Ry :2PP001: 2P* -51.118414362 Ry :2P 001: 2P -50.200986437 Ry :3S 001: 3S -6.085479870 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.009 0.000 0.000 427.009 :1S 002: 1S -860.325490233 Ry :2S 002: 2S -108.457611875 Ry :2PP002: 2P* -96.814202577 Ry :2P 002: 2P -94.126913064 Ry :3S 002: 3S -13.214208412 Ry :3PP002: 3P* -9.303149144 Ry :3P 002: 3P -8.934088476 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265964257 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838793 0.000000 14883.121797 14888.960590 :RTO002: 2 39.078862 0.000000 34991.584860 35030.663722 :RTO003: 3 50.243363 0.000000 823.004817 873.248179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478911 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0003306 for atom 1 spin 1) 0.0001937 :BIG check (qbig,qrms,qtot) 0.110D-03 0.159D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000657 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000861 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0480 Expected 0.0120 Next 0.0115 All 1.0425 :INFO : Bounds 0.960D-01 0.200D+00 0.871D+01 0.960D-01 :DIRM : MEMORY 8/8 RESCALE 3.612 RED 1.048 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.960D-01 0.115D-01 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.103D-03 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.174D-04 |PRATT|= 0.421D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.207 0.000 0.000 -118.207 partial forces :FOR003: 3.ATOM 97.824 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.207 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.824000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17394 *10**21 V / m**2 V20 TOT/SRF= 0.15064 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08697 0.00000 0.00000 -0.08697 0.00000 0.00000 0.00000 -0.08697 0.00000 0.00000 -0.08697 0.00000 0.00000 0.00000 0.17394 0.00000 0.00000 0.17394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74873 *10**21 V / m**2 V20 TOT/SRF= -1.51444 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87437 0.00000 0.00000 0.87437 0.00000 0.00000 0.00000 0.87437 0.00000 0.00000 0.87437 0.00000 0.00000 0.00000 -1.74873 0.00000 0.00000 -1.74873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51102 *10**21 V / m**2 V20 TOT/SRF= -0.44255 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51102 0.00000 0.00000 -0.51102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.167 0.000 0.000 -545.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.504 0.000 0.000 -156.504 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274989E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274989E-01 :DEN : DENSITY INTEGRALS = -6269.136600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56207 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972044 -3.5972044 -3.5920016 -3.5920016 -3.5868993 :EIG00006: -3.5857648 -3.4738212 -3.4735401 -2.2207103 -2.2205953 :EIG00011: -2.2200016 -2.2199803 -2.2199572 -2.2199572 -2.2198670 :EIG00016: -2.2198670 -2.2189714 -2.2189332 -1.4116219 -1.4116219 :EIG00021: -1.4103936 -1.4100345 -1.4100345 -1.4087505 -0.5270565 :EIG00026: -0.4353844 -0.0143418 0.0531279 0.0977859 0.0977859 :EIG00031: 0.1386378 0.1765638 0.1765638 0.2459451 0.2478824 :EIG00036: 0.2867843 0.3135306 0.3135306 0.3298721 0.4281075 :EIG00041: 0.4752834 0.5163780 0.5163780 0.6300523 0.6611461 :EIG00046: 0.7265884 0.7983154 0.7983154 0.8242893 0.9734809 :EIG00051: 1.0542224 1.1097755 1.1259400 1.1259400 1.1567217 :EIG00056: 1.1567217 1.2010057 1.2391485 1.2898590 1.4046606 :EIG00061: 1.4046606 1.4630432 1.4630432 1.4714392 1.5007532 :EIG00066: 1.5787586 1.5994055 1.6442023 1.6442023 1.7027775 :EIG00071: 1.7305948 1.8856537 1.9289787 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136448 2.00000000 :BAN00031: 31 0.107357 0.179193 2.00000000 :BAN00032: 32 0.126183 0.179193 2.00000000 :BAN00033: 33 0.158812 0.212116 2.00000000 :BAN00034: 34 0.182555 0.247203 2.00000000 :BAN00035: 35 0.188240 0.284127 2.00000000 :BAN00036: 36 0.189453 0.286790 2.00000000 :BAN00037: 37 0.238494 0.315332 1.92231896 :BAN00038: 38 0.238494 0.315768 1.89219511 :BAN00039: 39 0.268235 0.406285 0.10463545 :BAN00040: 40 0.268431 0.429844 0.08083207 :BAN00041: 41 0.351625 0.512950 0.00000000 :BAN00042: 42 0.351625 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.227245 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730931 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489607 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987501745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492531740 Ry :2S 001: 2S -59.416141917 Ry :2PP001: 2P* -51.118414177 Ry :2P 001: 2P -50.200986255 Ry :3S 001: 3S -6.085480133 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.975 0.000 0.000 426.975 :1S 002: 1S -860.325490024 Ry :2S 002: 2S -108.457611656 Ry :2PP002: 2P* -96.814202358 Ry :2P 002: 2P -94.126912846 Ry :3S 002: 3S -13.214208338 Ry :3PP002: 3P* -9.303149074 Ry :3P 002: 3P -8.934088409 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265965072 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838796 0.000000 14883.121960 14888.960756 :RTO002: 2 39.078863 0.000000 34991.584985 35030.663848 :RTO003: 3 50.243365 0.000000 823.004815 873.248181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0003315 for atom 1 spin 1) 0.0001944 :BIG check (qbig,qrms,qtot) 0.111D-03 0.159D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00431 DISTAN 0.0000654 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000863 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 0.9988 Expected 0.0115 Next 0.0119 All 1.0012 :INFO : Bounds 0.959D-01 0.200D+00 0.837D+01 0.959D-01 :DIRM : MEMORY 8/8 RESCALE 3.605 RED 0.999 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.959D-01 0.119D-01 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.102D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.409D-04 |PRATT|= 0.420D-03 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805904 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.192 0.000 0.000 -118.192 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.192 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.192000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17412 *10**21 V / m**2 V20 TOT/SRF= 0.15079 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08706 0.00000 0.00000 -0.08706 0.00000 0.00000 0.00000 -0.08706 0.00000 0.00000 -0.08706 0.00000 0.00000 0.00000 0.17412 0.00000 0.00000 0.17412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74849 *10**21 V / m**2 V20 TOT/SRF= -1.51424 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87425 0.00000 0.00000 0.87425 0.00000 0.00000 0.00000 0.87425 0.00000 0.00000 0.87425 0.00000 0.00000 0.00000 -1.74849 0.00000 0.00000 -1.74849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51101 *10**21 V / m**2 V20 TOT/SRF= -0.44255 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51101 0.00000 0.00000 -0.51101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.181 0.000 0.000 -545.181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.513 0.000 0.000 -156.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901821E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901821E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275006E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275006E-01 :DEN : DENSITY INTEGRALS = -6269.136597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56206 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972034 -3.5972034 -3.5920006 -3.5920006 -3.5868988 :EIG00006: -3.5857642 -3.4738215 -3.4735403 -2.2207106 -2.2205956 :EIG00011: -2.2200020 -2.2199806 -2.2199576 -2.2199576 -2.2198674 :EIG00016: -2.2198674 -2.2189718 -2.2189337 -1.4116222 -1.4116222 :EIG00021: -1.4103938 -1.4100347 -1.4100347 -1.4087507 -0.5270562 :EIG00026: -0.4353842 -0.0143416 0.0531285 0.0977866 0.0977866 :EIG00031: 0.1386389 0.1765644 0.1765644 0.2459458 0.2478828 :EIG00036: 0.2867853 0.3135313 0.3135313 0.3298732 0.4281076 :EIG00041: 0.4752835 0.5163784 0.5163784 0.6300527 0.6611466 :EIG00046: 0.7265888 0.7983154 0.7983154 0.8242894 0.9734813 :EIG00051: 1.0542223 1.1097754 1.1259405 1.1259405 1.1567218 :EIG00056: 1.1567218 1.2010058 1.2391488 1.2898582 1.4046605 :EIG00061: 1.4046605 1.4630434 1.4630434 1.4714394 1.5007538 :EIG00066: 1.5787587 1.5994058 1.6442021 1.6442021 1.7027780 :EIG00071: 1.7305946 1.8856540 1.9289787 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136448 2.00000000 :BAN00031: 31 0.107358 0.179193 2.00000000 :BAN00032: 32 0.126183 0.179193 2.00000000 :BAN00033: 33 0.158813 0.212117 2.00000000 :BAN00034: 34 0.182556 0.247204 2.00000000 :BAN00035: 35 0.188240 0.284128 2.00000000 :BAN00036: 36 0.189453 0.286791 2.00000000 :BAN00037: 37 0.238495 0.315332 1.92232316 :BAN00038: 38 0.238495 0.315769 1.89220043 :BAN00039: 39 0.268236 0.406286 0.10464079 :BAN00040: 40 0.268432 0.429845 0.08083563 :BAN00041: 41 0.351625 0.512950 0.00000000 :BAN00042: 42 0.351625 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.227128 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730939 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489612 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987487084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492532005 Ry :2S 001: 2S -59.416141850 Ry :2PP001: 2P* -51.118414161 Ry :2P 001: 2P -50.200986235 Ry :3S 001: 3S -6.085479316 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.984 0.000 0.000 426.984 :1S 002: 1S -860.325490765 Ry :2S 002: 2S -108.457612305 Ry :2PP002: 2P* -96.814203021 Ry :2P 002: 2P -94.126913507 Ry :3S 002: 3S -13.214208770 Ry :3PP002: 3P* -9.303149501 Ry :3P 002: 3P -8.934088831 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.687 0.000 0.000 58.687 :1S 003: 1S -75.265964766 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838789 0.000000 14883.121873 14888.960662 :RTO002: 2 39.078867 0.000000 34991.584938 35030.663805 :RTO003: 3 50.243368 0.000000 823.004813 873.248182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0003272 for atom 1 spin 1) 0.0001919 :BIG check (qbig,qrms,qtot) 0.109D-03 0.157D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00431 DISTAN 0.0000648 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000852 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9889 Expected 0.0119 Next 0.0109 All 0.9881 :INFO : Bounds 0.971D-01 0.200D+00 0.921D+01 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.626 RED 0.989 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.971D-01 0.109D-01 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.103D-03 ANGLE= 142.1 DEGREES :DIRB : |BROYD|= 0.613D-04 |PRATT|= 0.421D-03 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.197 0.000 0.000 -118.197 partial forces :FOR003: 3.ATOM 97.826 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.197 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.826000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17395 *10**21 V / m**2 V20 TOT/SRF= 0.15065 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08698 0.00000 0.00000 -0.08698 0.00000 0.00000 0.00000 -0.08698 0.00000 0.00000 -0.08698 0.00000 0.00000 0.00000 0.17395 0.00000 0.00000 0.17395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74875 *10**21 V / m**2 V20 TOT/SRF= -1.51446 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87438 0.00000 0.00000 0.87438 0.00000 0.00000 0.00000 0.87438 0.00000 0.00000 0.87438 0.00000 0.00000 0.00000 -1.74875 0.00000 0.00000 -1.74875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51101 *10**21 V / m**2 V20 TOT/SRF= -0.44255 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51101 0.00000 0.00000 -0.51101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.203 0.000 0.000 -545.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.507 0.000 0.000 -156.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901843E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274994E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274994E-01 :DEN : DENSITY INTEGRALS = -6269.136606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56207 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972047 -3.5972047 -3.5920019 -3.5920019 -3.5868993 :EIG00006: -3.5857648 -3.4738211 -3.4735400 -2.2207100 -2.2205950 :EIG00011: -2.2200013 -2.2199800 -2.2199569 -2.2199569 -2.2198667 :EIG00016: -2.2198667 -2.2189711 -2.2189329 -1.4116218 -1.4116218 :EIG00021: -1.4103935 -1.4100344 -1.4100344 -1.4087504 -0.5270564 :EIG00026: -0.4353842 -0.0143417 0.0531277 0.0977859 0.0977859 :EIG00031: 0.1386374 0.1765638 0.1765638 0.2459452 0.2478824 :EIG00036: 0.2867840 0.3135306 0.3135306 0.3298717 0.4281076 :EIG00041: 0.4752835 0.5163782 0.5163782 0.6300523 0.6611462 :EIG00046: 0.7265887 0.7983154 0.7983154 0.8242893 0.9734809 :EIG00051: 1.0542224 1.1097756 1.1259400 1.1259400 1.1567218 :EIG00056: 1.1567218 1.2010058 1.2391487 1.2898591 1.4046607 :EIG00061: 1.4046607 1.4630434 1.4630434 1.4714393 1.5007533 :EIG00066: 1.5787585 1.5994057 1.6442022 1.6442022 1.7027776 :EIG00071: 1.7305948 1.8856538 1.9289787 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136448 2.00000000 :BAN00031: 31 0.107357 0.179193 2.00000000 :BAN00032: 32 0.126183 0.179193 2.00000000 :BAN00033: 33 0.158812 0.212116 2.00000000 :BAN00034: 34 0.182554 0.247203 2.00000000 :BAN00035: 35 0.188240 0.284127 2.00000000 :BAN00036: 36 0.189453 0.286790 2.00000000 :BAN00037: 37 0.238494 0.315332 1.92231872 :BAN00038: 38 0.238494 0.315768 1.89219500 :BAN00039: 39 0.268235 0.406285 0.10463498 :BAN00040: 40 0.268431 0.429845 0.08083184 :BAN00041: 41 0.351624 0.512950 0.00000000 :BAN00042: 42 0.351624 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.227332 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730921 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489608 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987497579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492532193 Ry :2S 001: 2S -59.416142274 Ry :2PP001: 2P* -51.118414550 Ry :2P 001: 2P -50.200986627 Ry :3S 001: 3S -6.085480327 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.001 0.000 0.000 427.001 :1S 002: 1S -860.325489771 Ry :2S 002: 2S -108.457611457 Ry :2PP002: 2P* -96.814202154 Ry :2P 002: 2P -94.126912642 Ry :3S 002: 3S -13.214208049 Ry :3PP002: 3P* -9.303148782 Ry :3P 002: 3P -8.934088116 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265964691 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838797 0.000000 14883.121851 14888.960648 :RTO002: 2 39.078856 0.000000 34991.584891 35030.663747 :RTO003: 3 50.243364 0.000000 823.004818 873.248182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476769 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0003331 for atom 1 spin 1) 0.0001953 :BIG check (qbig,qrms,qtot) 0.111D-03 0.160D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000660 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000868 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0188 Expected 0.0109 Next 0.0141 All 1.0188 :INFO : Bounds 0.953D-01 0.200D+00 0.711D+01 0.953D-01 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 1.019 PRED 0.011 NEXT 0.014 :INFO : DMIXM and Projections 0.953D-01 0.141D-01 :DIRP : |BROYD|= 0.356D-04 |PRATT|= 0.105D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.421D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.202 0.000 0.000 -118.202 partial forces :FOR003: 3.ATOM 97.823 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.202 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.202000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.823000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17438 *10**21 V / m**2 V20 TOT/SRF= 0.15102 -0.01923 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08719 0.00000 0.00000 -0.08719 0.00000 0.00000 0.00000 -0.08719 0.00000 0.00000 -0.08719 0.00000 0.00000 0.00000 0.17438 0.00000 0.00000 0.17438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74827 *10**21 V / m**2 V20 TOT/SRF= -1.51404 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87413 0.00000 0.00000 0.87413 0.00000 0.00000 0.00000 0.87413 0.00000 0.00000 0.87413 0.00000 0.00000 0.00000 -1.74827 0.00000 0.00000 -1.74827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51102 *10**21 V / m**2 V20 TOT/SRF= -0.44256 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51102 0.00000 0.00000 -0.51102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.182 0.000 0.000 -545.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.503 0.000 0.000 -156.503 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901807E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275001E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275001E-01 :DEN : DENSITY INTEGRALS = -6269.136669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56206 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972016 -3.5972016 -3.5919987 -3.5919987 -3.5868982 :EIG00006: -3.5857637 -3.4738219 -3.4735407 -2.2207105 -2.2205955 :EIG00011: -2.2200018 -2.2199805 -2.2199575 -2.2199575 -2.2198672 :EIG00016: -2.2198672 -2.2189717 -2.2189335 -1.4116225 -1.4116225 :EIG00021: -1.4103942 -1.4100351 -1.4100351 -1.4087511 -0.5270560 :EIG00026: -0.4353842 -0.0143412 0.0531296 0.0977872 0.0977872 :EIG00031: 0.1386408 0.1765648 0.1765648 0.2459463 0.2478832 :EIG00036: 0.2867872 0.3135320 0.3135320 0.3298753 0.4281080 :EIG00041: 0.4752835 0.5163786 0.5163786 0.6300532 0.6611467 :EIG00046: 0.7265884 0.7983157 0.7983157 0.8242894 0.9734813 :EIG00051: 1.0542225 1.1097755 1.1259408 1.1259408 1.1567219 :EIG00056: 1.1567219 1.2010057 1.2391485 1.2898583 1.4046605 :EIG00061: 1.4046605 1.4630433 1.4630433 1.4714392 1.5007539 :EIG00066: 1.5787592 1.5994055 1.6442022 1.6442022 1.7027780 :EIG00071: 1.7305947 1.8856540 1.9289787 1.9375051 1.9375051 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083790 0.136449 2.00000000 :BAN00031: 31 0.107359 0.179194 2.00000000 :BAN00032: 32 0.126184 0.179194 2.00000000 :BAN00033: 33 0.158813 0.212119 2.00000000 :BAN00034: 34 0.182557 0.247204 2.00000000 :BAN00035: 35 0.188241 0.284128 2.00000000 :BAN00036: 36 0.189454 0.286793 2.00000000 :BAN00037: 37 0.238496 0.315333 1.92232321 :BAN00038: 38 0.238496 0.315770 1.89219965 :BAN00039: 39 0.268237 0.406286 0.10464149 :BAN00040: 40 0.268433 0.429845 0.08083566 :BAN00041: 41 0.351627 0.512951 0.00000000 :BAN00042: 42 0.351627 0.516379 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.226762 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730911 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489614 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987453315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492531392 Ry :2S 001: 2S -59.416140852 Ry :2PP001: 2P* -51.118413218 Ry :2P 001: 2P -50.200985287 Ry :3S 001: 3S -6.085477878 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.983 0.000 0.000 426.983 :1S 002: 1S -860.325489902 Ry :2S 002: 2S -108.457611627 Ry :2PP002: 2P* -96.814202309 Ry :2P 002: 2P -94.126912799 Ry :3S 002: 3S -13.214208583 Ry :3PP002: 3P* -9.303149320 Ry :3P 002: 3P -8.934088661 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265964894 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838783 0.000000 14883.121772 14888.960555 :RTO002: 2 39.078874 0.000000 34991.584845 35030.663719 :RTO003: 3 50.243373 0.000000 823.004815 873.248188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0003197 for atom 1 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.107D-03 0.154D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00431 DISTAN 0.0000636 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000833 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9617 Expected 0.0141 Next 0.0110 All 0.9598 :INFO : Bounds 0.993D-01 0.200D+00 0.906D+01 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 3.727 RED 0.962 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.993D-01 0.110D-01 :DIRP : |BROYD|= 0.410D-04 |PRATT|= 0.106D-03 ANGLE= 150.8 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.421D-03 ANGLE= 136.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478920 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.199 0.000 0.000 -118.199 partial forces :FOR003: 3.ATOM 97.817 0.000 0.000 -97.817 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.199 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.817 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.199000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.817000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.17393 *10**21 V / m**2 V20 TOT/SRF= 0.15062 -0.01924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08696 0.00000 0.00000 -0.08696 0.00000 0.00000 0.00000 -0.08696 0.00000 0.00000 -0.08696 0.00000 0.00000 0.00000 0.17393 0.00000 0.00000 0.17393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74884 *10**21 V / m**2 V20 TOT/SRF= -1.51454 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87442 0.00000 0.00000 0.87442 0.00000 0.00000 0.00000 0.87442 0.00000 0.00000 0.87442 0.00000 0.00000 0.00000 -1.74884 0.00000 0.00000 -1.74884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51101 *10**21 V / m**2 V20 TOT/SRF= -0.44255 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51101 0.00000 0.00000 -0.51101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.206 0.000 0.000 -545.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.505 0.000 0.000 -156.505 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901852E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901852E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274991E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274991E-01 :DEN : DENSITY INTEGRALS = -6269.136596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56207 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39350 v5,v5c,v5x -1.31620 -0.56207 -0.75414 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972050 -3.5972050 -3.5920022 -3.5920022 -3.5868996 :EIG00006: -3.5857650 -3.4738207 -3.4735396 -2.2207102 -2.2205952 :EIG00011: -2.2200015 -2.2199802 -2.2199571 -2.2199571 -2.2198668 :EIG00016: -2.2198668 -2.2189712 -2.2189331 -1.4116214 -1.4116214 :EIG00021: -1.4103931 -1.4100340 -1.4100340 -1.4087500 -0.5270566 :EIG00026: -0.4353843 -0.0143418 0.0531274 0.0977856 0.0977856 :EIG00031: 0.1386370 0.1765636 0.1765636 0.2459449 0.2478822 :EIG00036: 0.2867837 0.3135303 0.3135303 0.3298713 0.4281076 :EIG00041: 0.4752835 0.5163781 0.5163781 0.6300521 0.6611461 :EIG00046: 0.7265886 0.7983154 0.7983154 0.8242892 0.9734809 :EIG00051: 1.0542224 1.1097756 1.1259398 1.1259398 1.1567218 :EIG00056: 1.1567218 1.2010058 1.2391486 1.2898593 1.4046608 :EIG00061: 1.4046608 1.4630433 1.4630433 1.4714393 1.5007530 :EIG00066: 1.5787584 1.5994056 1.6442023 1.6442023 1.7027775 :EIG00071: 1.7305948 1.8856537 1.9289787 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083788 0.136448 2.00000000 :BAN00031: 31 0.107357 0.179193 2.00000000 :BAN00032: 32 0.126182 0.179193 2.00000000 :BAN00033: 33 0.158812 0.212116 2.00000000 :BAN00034: 34 0.182554 0.247203 2.00000000 :BAN00035: 35 0.188239 0.284127 2.00000000 :BAN00036: 36 0.189452 0.286790 2.00000000 :BAN00037: 37 0.238494 0.315331 1.92231978 :BAN00038: 38 0.238494 0.315768 1.89219649 :BAN00039: 39 0.268235 0.406285 0.10463574 :BAN00040: 40 0.268431 0.429844 0.08083234 :BAN00041: 41 0.351624 0.512950 0.00000000 :BAN00042: 42 0.351624 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681191 0.00000000 :BAN00044: 44 0.538910 0.751356 0.00000000 :BAN00045: 45 0.615260 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3386 1.2576 1.2036 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3867 0.0990 6.1467 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.227352 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.730930 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1146 0.1282 0.0393 0.1524 0.0059 0.1483 :VZZ003: EFG INSIDE SPHERE 3 = -0.489606 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987505955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492531842 Ry :2S 001: 2S -59.416142090 Ry :2PP001: 2P* -51.118414338 Ry :2P 001: 2P -50.200986417 Ry :3S 001: 3S -6.085480609 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.002 0.000 0.000 427.002 :1S 002: 1S -860.325490040 Ry :2S 002: 2S -108.457611694 Ry :2PP002: 2P* -96.814202396 Ry :2P 002: 2P -94.126912884 Ry :3S 002: 3S -13.214208223 Ry :3PP002: 3P* -9.303148956 Ry :3P 002: 3P -8.934088288 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265964230 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838800 0.000000 14883.121886 14888.960687 :RTO002: 2 39.078858 0.000000 34991.584928 35030.663786 :RTO003: 3 50.243358 0.000000 823.004817 873.248175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478920 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DIS : CHARGE DISTANCE ( 0.0003348 for atom 1 spin 1) 0.0001962 :BIG check (qbig,qrms,qtot) 0.112D-03 0.161D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000663 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000872 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0448 Expected 0.0110 Next 0.0666 All 1.0467 :INFO : Bounds 0.949D-01 0.200D+00 0.150D+01 0.949D-01 :DIRM : MEMORY 8/8 RESCALE 3.795 RED 1.045 PRED 0.011 NEXT 0.067 :INFO : DMIXM and Projections 0.949D-01 0.666D-01 :DIRP : |BROYD|= 0.890D-03 |PRATT|= 0.108D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.314D-02 |PRATT|= 0.422D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478254 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.204 0.000 0.000 -118.204 partial forces :FOR003: 3.ATOM 97.821 0.000 0.000 -97.821 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.204 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.821 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.204000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.821000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18286 *10**21 V / m**2 V20 TOT/SRF= 0.15836 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09143 0.00000 0.00000 -0.09143 0.00000 0.00000 0.00000 -0.09143 0.00000 0.00000 -0.09143 0.00000 0.00000 0.00000 0.18286 0.00000 0.00000 0.18286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73595 *10**21 V / m**2 V20 TOT/SRF= -1.50338 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86798 0.00000 0.00000 0.86798 0.00000 0.00000 0.00000 0.86798 0.00000 0.00000 0.86798 0.00000 0.00000 0.00000 -1.73595 0.00000 0.00000 -1.73595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51094 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51094 0.00000 0.00000 -0.51094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.160 0.000 0.000 -544.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.611 0.000 0.000 -156.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275216E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275216E-01 :DEN : DENSITY INTEGRALS = -6269.137308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971338 -3.5971338 -3.5919309 -3.5919309 -3.5868678 :EIG00006: -3.5857333 -3.4738529 -3.4735718 -2.2207232 -2.2206082 :EIG00011: -2.2200145 -2.2199932 -2.2199731 -2.2199731 -2.2198829 :EIG00016: -2.2198829 -2.2189884 -2.2189502 -1.4116533 -1.4116533 :EIG00021: -1.4104250 -1.4100658 -1.4100658 -1.4087819 -0.5270398 :EIG00026: -0.4353809 -0.0143297 0.0531756 0.0978236 0.0978236 :EIG00031: 0.1387197 0.1765947 0.1765947 0.2459802 0.2479032 :EIG00036: 0.2868586 0.3135714 0.3135714 0.3299552 0.4281122 :EIG00041: 0.4752794 0.5163888 0.5163888 0.6300768 0.6611599 :EIG00046: 0.7265875 0.7983159 0.7983159 0.8242936 0.9734854 :EIG00051: 1.0542203 1.1097680 1.1259674 1.1259674 1.1567211 :EIG00056: 1.1567211 1.2010036 1.2391515 1.2898274 1.4046522 :EIG00061: 1.4046522 1.4630442 1.4630442 1.4714353 1.5007803 :EIG00066: 1.5787714 1.5994087 1.6441938 1.6441938 1.7027854 :EIG00071: 1.7305901 1.8856628 1.9289794 1.9375066 1.9375066 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083823 0.136470 2.00000000 :BAN00031: 31 0.107395 0.179208 2.00000000 :BAN00032: 32 0.126229 0.179208 2.00000000 :BAN00033: 33 0.158846 0.212185 2.00000000 :BAN00034: 34 0.182611 0.247241 2.00000000 :BAN00035: 35 0.188287 0.284146 2.00000000 :BAN00036: 36 0.189501 0.286865 2.00000000 :BAN00037: 37 0.238537 0.315373 1.92231142 :BAN00038: 38 0.238537 0.315809 1.89215680 :BAN00039: 39 0.268285 0.406306 0.10467762 :BAN00040: 40 0.268481 0.429854 0.08085416 :BAN00041: 41 0.351680 0.512960 0.00000000 :BAN00042: 42 0.351680 0.516389 0.00000000 :BAN00043: 43 0.515076 0.681179 0.00000000 :BAN00044: 44 0.538901 0.751362 0.00000000 :BAN00045: 45 0.615259 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3387 1.2574 1.2035 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1463 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.216811 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.731025 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489749 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986610760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8331525294 = 26.1219178261 sum_i Sigma_oo(i)*n(i)/2= 81.5933231558 *n/2= 81.6144952554 :EORB -0.702844478704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492531063 Ry :2S 001: 2S -59.416125250 Ry :2PP001: 2P* -51.118400033 Ry :2P 001: 2P -50.200971878 Ry :3S 001: 3S -6.085423997 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.278 0.000 0.000 426.278 :1S 002: 1S -860.325501390 Ry :2S 002: 2S -108.457621912 Ry :2PP002: 2P* -96.814212581 Ry :2P 002: 2P -94.126923062 Ry :3S 002: 3S -13.214223646 Ry :3PP002: 3P* -9.303164400 Ry :3P 002: 3P -8.934103835 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.746 0.000 0.000 58.746 :1S 003: 1S -75.265991899 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838334 0.000000 14883.120886 14888.959219 :RTO002: 2 39.079306 0.000000 34991.584038 35030.663344 :RTO003: 3 50.243799 0.000000 823.004765 873.248565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478254 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0000144 for atom 1 spin 1) 0.0000101 :BIG check (qbig,qrms,qtot) 0.481D-05 0.790D-05 0.101D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000090 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000045 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.1024 Expected 0.0666 Next 0.9690 All 0.0593 :INFO : Bounds 0.190D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.102 PRED 0.067 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.208D-04 |PRATT|= 0.146D-04 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.541D-04 |PRATT|= 0.271D-04 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806006 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.882 0.000 0.000 -117.882 partial forces :FOR003: 3.ATOM 97.865 0.000 0.000 -97.865 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.865 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.865000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18275 *10**21 V / m**2 V20 TOT/SRF= 0.15826 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09137 0.00000 0.00000 -0.09137 0.00000 0.00000 0.00000 -0.09137 0.00000 0.00000 -0.09137 0.00000 0.00000 0.00000 0.18275 0.00000 0.00000 0.18275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73586 *10**21 V / m**2 V20 TOT/SRF= -1.50330 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86793 0.00000 0.00000 0.86793 0.00000 0.00000 0.00000 0.86793 0.00000 0.00000 0.86793 0.00000 0.00000 0.00000 -1.73586 0.00000 0.00000 -1.73586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51094 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51094 0.00000 0.00000 -0.51094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.121 0.000 0.000 -544.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.612 0.000 0.000 -156.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275193E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275193E-01 :DEN : DENSITY INTEGRALS = -6269.137229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971332 -3.5971332 -3.5919303 -3.5919303 -3.5868672 :EIG00006: -3.5857326 -3.4738525 -3.4735714 -2.2207247 -2.2206097 :EIG00011: -2.2200161 -2.2199947 -2.2199747 -2.2199747 -2.2198845 :EIG00016: -2.2198845 -2.2189900 -2.2189518 -1.4116529 -1.4116529 :EIG00021: -1.4104247 -1.4100654 -1.4100654 -1.4087816 -0.5270400 :EIG00026: -0.4353813 -0.0143298 0.0531758 0.0978239 0.0978239 :EIG00031: 0.1387204 0.1765949 0.1765949 0.2459806 0.2479035 :EIG00036: 0.2868592 0.3135717 0.3135717 0.3299559 0.4281120 :EIG00041: 0.4752790 0.5163887 0.5163887 0.6300768 0.6611599 :EIG00046: 0.7265873 0.7983158 0.7983158 0.8242934 0.9734849 :EIG00051: 1.0542202 1.1097676 1.1259675 1.1259675 1.1567208 :EIG00056: 1.1567208 1.2010034 1.2391513 1.2898273 1.4046520 :EIG00061: 1.4046520 1.4630441 1.4630441 1.4714351 1.5007803 :EIG00066: 1.5787715 1.5994084 1.6441938 1.6441938 1.7027850 :EIG00071: 1.7305901 1.8856626 1.9289795 1.9375064 1.9375064 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083823 0.136470 2.00000000 :BAN00031: 31 0.107395 0.179207 2.00000000 :BAN00032: 32 0.126230 0.179207 2.00000000 :BAN00033: 33 0.158846 0.212186 2.00000000 :BAN00034: 34 0.182611 0.247241 2.00000000 :BAN00035: 35 0.188288 0.284147 2.00000000 :BAN00036: 36 0.189501 0.286865 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92231101 :BAN00038: 38 0.238538 0.315810 1.89215624 :BAN00039: 39 0.268286 0.406306 0.10467804 :BAN00040: 40 0.268482 0.429854 0.08085470 :BAN00041: 41 0.351680 0.512960 0.00000000 :BAN00042: 42 0.351680 0.516389 0.00000000 :BAN00043: 43 0.515076 0.681179 0.00000000 :BAN00044: 44 0.538900 0.751362 0.00000000 :BAN00045: 45 0.615259 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.304958 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729361 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986070824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492530362 Ry :2S 001: 2S -59.416124604 Ry :2PP001: 2P* -51.118399379 Ry :2P 001: 2P -50.200971224 Ry :3S 001: 3S -6.085423374 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.250 0.000 0.000 426.250 :1S 002: 1S -860.325504613 Ry :2S 002: 2S -108.457624711 Ry :2PP002: 2P* -96.814215464 Ry :2P 002: 2P -94.126925934 Ry :3S 002: 3S -13.214225293 Ry :3PP002: 3P* -9.303166037 Ry :3P 002: 3P -8.934105450 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.746 0.000 0.000 58.746 :1S 003: 1S -75.265990878 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839048 0.000000 14883.121027 14888.960075 :RTO002: 2 39.080771 0.000000 34991.584130 35030.664901 :RTO003: 3 50.243920 0.000000 823.004767 873.248688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806006 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0004144 for atom 1 spin 1) 0.0001644 :BIG check (qbig,qrms,qtot) 0.138D-03 0.172D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0001171 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002292 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 37.3688 Expected 0.9690 Next 0.0223 All 43.4910 :INFO : Bounds 0.516D-01 0.200D+00 0.449D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.543 RED 37.369 PRED 0.969 NEXT 0.022 :INFO : DMIXM and Projections 0.516D-01 0.223D-01 :DIRP : |BROYD|= 0.949D-05 |PRATT|= 0.968D-04 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.591D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.871 0.000 0.000 -117.871 partial forces :FOR003: 3.ATOM 97.866 0.000 0.000 -97.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.871 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.871000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.866000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18291 *10**21 V / m**2 V20 TOT/SRF= 0.15840 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09145 0.00000 0.00000 -0.09145 0.00000 0.00000 0.00000 -0.09145 0.00000 0.00000 -0.09145 0.00000 0.00000 0.00000 0.18291 0.00000 0.00000 0.18291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73588 *10**21 V / m**2 V20 TOT/SRF= -1.50332 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 -1.73588 0.00000 0.00000 -1.73588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51094 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51094 0.00000 0.00000 -0.51094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.131 0.000 0.000 -544.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.612 0.000 0.000 -156.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275201E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275201E-01 :DEN : DENSITY INTEGRALS = -6269.137281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971329 -3.5971329 -3.5919300 -3.5919300 -3.5868675 :EIG00006: -3.5857330 -3.4738528 -3.4735717 -2.2207240 -2.2206090 :EIG00011: -2.2200153 -2.2199940 -2.2199740 -2.2199740 -2.2198837 :EIG00016: -2.2198837 -2.2189892 -2.2189511 -1.4116532 -1.4116532 :EIG00021: -1.4104249 -1.4100657 -1.4100657 -1.4087818 -0.5270398 :EIG00026: -0.4353811 -0.0143297 0.0531761 0.0978239 0.0978239 :EIG00031: 0.1387207 0.1765949 0.1765949 0.2459805 0.2479034 :EIG00036: 0.2868595 0.3135717 0.3135717 0.3299562 0.4281121 :EIG00041: 0.4752792 0.5163888 0.5163888 0.6300770 0.6611599 :EIG00046: 0.7265873 0.7983158 0.7983158 0.8242935 0.9734851 :EIG00051: 1.0542203 1.1097678 1.1259675 1.1259675 1.1567209 :EIG00056: 1.1567209 1.2010035 1.2391514 1.2898273 1.4046521 :EIG00061: 1.4046521 1.4630441 1.4630441 1.4714351 1.5007804 :EIG00066: 1.5787715 1.5994085 1.6441938 1.6441938 1.7027852 :EIG00071: 1.7305901 1.8856627 1.9289795 1.9375065 1.9375065 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083824 0.136470 2.00000000 :BAN00031: 31 0.107396 0.179208 2.00000000 :BAN00032: 32 0.126230 0.179208 2.00000000 :BAN00033: 33 0.158846 0.212186 2.00000000 :BAN00034: 34 0.182611 0.247241 2.00000000 :BAN00035: 35 0.188288 0.284147 2.00000000 :BAN00036: 36 0.189501 0.286866 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92231140 :BAN00038: 38 0.238538 0.315810 1.89215636 :BAN00039: 39 0.268285 0.406306 0.10467797 :BAN00040: 40 0.268482 0.429854 0.08085427 :BAN00041: 41 0.351680 0.512960 0.00000000 :BAN00042: 42 0.351680 0.516389 0.00000000 :BAN00043: 43 0.515076 0.681179 0.00000000 :BAN00044: 44 0.538900 0.751362 0.00000000 :BAN00045: 45 0.615259 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.304749 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729348 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490330 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999995 :SUM : SUM OF EIGENVALUES = -115.986058390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492530336 Ry :2S 001: 2S -59.416124523 Ry :2PP001: 2P* -51.118399304 Ry :2P 001: 2P -50.200971149 Ry :3S 001: 3S -6.085423300 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.257 0.000 0.000 426.257 :1S 002: 1S -860.325503095 Ry :2S 002: 2S -108.457623396 Ry :2PP002: 2P* -96.814214109 Ry :2P 002: 2P -94.126924585 Ry :3S 002: 3S -13.214224521 Ry :3PP002: 3P* -9.303165269 Ry :3P 002: 3P -8.934104692 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.746 0.000 0.000 58.746 :1S 003: 1S -75.265991554 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839048 0.000000 14883.120975 14888.960024 :RTO002: 2 39.080764 0.000000 34991.584095 35030.664859 :RTO003: 3 50.243925 0.000000 823.004766 873.248692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99699 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0004133 for atom 1 spin 1) 0.0001638 :BIG check (qbig,qrms,qtot) 0.138D-03 0.171D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0001166 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002284 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.9961 Expected 0.0223 Next 0.0138 All 0.9964 :INFO : Bounds 0.518D-01 0.200D+00 0.724D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.600 RED 0.996 PRED 0.022 NEXT 0.014 :INFO : DMIXM and Projections 0.518D-01 0.138D-01 :DIRP : |BROYD|= 0.853D-04 |PRATT|= 0.983D-04 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.328D-03 |PRATT|= 0.591D-03 ANGLE= 152.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070334 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.874 0.000 0.000 -117.874 partial forces :FOR003: 3.ATOM 97.866 0.000 0.000 -97.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.874 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.866000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18118 *10**21 V / m**2 V20 TOT/SRF= 0.15691 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09059 0.00000 0.00000 -0.09059 0.00000 0.00000 0.00000 -0.09059 0.00000 0.00000 -0.09059 0.00000 0.00000 0.00000 0.18118 0.00000 0.00000 0.18118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73578 *10**21 V / m**2 V20 TOT/SRF= -1.50323 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86789 0.00000 0.00000 0.86789 0.00000 0.00000 0.00000 0.86789 0.00000 0.00000 0.86789 0.00000 0.00000 0.00000 -1.73578 0.00000 0.00000 -1.73578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.059 0.000 0.000 -544.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.606 0.000 0.000 -156.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275134E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275134E-01 :DEN : DENSITY INTEGRALS = -6269.136820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971364 -3.5971364 -3.5919335 -3.5919335 -3.5868639 :EIG00006: -3.5857294 -3.4738501 -3.4735690 -2.2207301 -2.2206151 :EIG00011: -2.2200214 -2.2200001 -2.2199802 -2.2199802 -2.2198900 :EIG00016: -2.2198900 -2.2189956 -2.2189574 -1.4116504 -1.4116504 :EIG00021: -1.4104224 -1.4100629 -1.4100629 -1.4087793 -0.5270414 :EIG00026: -0.4353829 -0.0143306 0.0531734 0.0978236 0.0978236 :EIG00031: 0.1387176 0.1765942 0.1765942 0.2459818 0.2479043 :EIG00036: 0.2868552 0.3135715 0.3135715 0.3299526 0.4281104 :EIG00041: 0.4752776 0.5163880 0.5163880 0.6300749 0.6611597 :EIG00046: 0.7265870 0.7983151 0.7983151 0.8242926 0.9734834 :EIG00051: 1.0542194 1.1097663 1.1259669 1.1259669 1.1567199 :EIG00056: 1.1567199 1.2010028 1.2391507 1.2898275 1.4046518 :EIG00061: 1.4046518 1.4630437 1.4630437 1.4714347 1.5007793 :EIG00066: 1.5787708 1.5994079 1.6441938 1.6441938 1.7027833 :EIG00071: 1.7305897 1.8856616 1.9289796 1.9375057 1.9375057 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083822 0.136469 2.00000000 :BAN00031: 31 0.107395 0.179206 2.00000000 :BAN00032: 32 0.126229 0.179206 2.00000000 :BAN00033: 33 0.158845 0.212184 2.00000000 :BAN00034: 34 0.182610 0.247242 2.00000000 :BAN00035: 35 0.188287 0.284147 2.00000000 :BAN00036: 36 0.189501 0.286861 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92230753 :BAN00038: 38 0.238538 0.315810 1.89215558 :BAN00039: 39 0.268286 0.406305 0.10467828 :BAN00040: 40 0.268482 0.429853 0.08085861 :BAN00041: 41 0.351679 0.512959 0.00000000 :BAN00042: 42 0.351679 0.516388 0.00000000 :BAN00043: 43 0.515075 0.681178 0.00000000 :BAN00044: 44 0.538899 0.751361 0.00000000 :BAN00045: 45 0.615259 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2611 1.2020 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0991 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.306949 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729434 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490309 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986184140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492530556 Ry :2S 001: 2S -59.416125444 Ry :2PP001: 2P* -51.118400134 Ry :2P 001: 2P -50.200971987 Ry :3S 001: 3S -6.085424499 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.199 0.000 0.000 426.199 :1S 002: 1S -860.325516065 Ry :2S 002: 2S -108.457634618 Ry :2PP002: 2P* -96.814225672 Ry :2P 002: 2P -94.126936105 Ry :3S 002: 3S -13.214231044 Ry :3PP002: 3P* -9.303171752 Ry :3P 002: 3P -8.934111086 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.265985565 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839044 0.000000 14883.121457 14888.960501 :RTO002: 2 39.080831 0.000000 34991.584408 35030.665239 :RTO003: 3 50.243879 0.000000 823.004778 873.248657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070334 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004181 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0004181 for atom 1 spin 1) 0.0001671 :BIG check (qbig,qrms,qtot) 0.139D-03 0.173D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0001212 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002355 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 1.0353 Expected 0.0138 Next 0.0131 All 1.0314 :INFO : Bounds 0.502D-01 0.200D+00 0.761D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.661 RED 1.035 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.502D-01 0.131D-01 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.101D-03 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.592D-03 ANGLE= 76.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.860 0.000 0.000 -117.860 partial forces :FOR003: 3.ATOM 97.862 0.000 0.000 -97.862 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.860 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.862 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.862000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18091 *10**21 V / m**2 V20 TOT/SRF= 0.15667 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09045 0.00000 0.00000 -0.09045 0.00000 0.00000 0.00000 -0.09045 0.00000 0.00000 -0.09045 0.00000 0.00000 0.00000 0.18091 0.00000 0.00000 0.18091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73599 *10**21 V / m**2 V20 TOT/SRF= -1.50341 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86800 0.00000 0.00000 0.86800 0.00000 0.00000 0.00000 0.86800 0.00000 0.00000 0.86800 0.00000 0.00000 0.00000 -1.73599 0.00000 0.00000 -1.73599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.077 0.000 0.000 -544.077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.606 0.000 0.000 -156.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275133E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275133E-01 :DEN : DENSITY INTEGRALS = -6269.136809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31611 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971380 -3.5971380 -3.5919351 -3.5919351 -3.5868642 :EIG00006: -3.5857296 -3.4738498 -3.4735687 -2.2207296 -2.2206147 :EIG00011: -2.2200210 -2.2199997 -2.2199798 -2.2199798 -2.2198895 :EIG00016: -2.2198895 -2.2189951 -2.2189569 -1.4116501 -1.4116501 :EIG00021: -1.4104221 -1.4100626 -1.4100626 -1.4087790 -0.5270416 :EIG00026: -0.4353829 -0.0143308 0.0531724 0.0978231 0.0978231 :EIG00031: 0.1387159 0.1765938 0.1765938 0.2459814 0.2479041 :EIG00036: 0.2868535 0.3135709 0.3135709 0.3299509 0.4281103 :EIG00041: 0.4752777 0.5163879 0.5163879 0.6300743 0.6611596 :EIG00046: 0.7265871 0.7983151 0.7983151 0.8242925 0.9734833 :EIG00051: 1.0542193 1.1097664 1.1259665 1.1259665 1.1567198 :EIG00056: 1.1567198 1.2010028 1.2391507 1.2898279 1.4046519 :EIG00061: 1.4046519 1.4630438 1.4630438 1.4714348 1.5007789 :EIG00066: 1.5787705 1.5994079 1.6441938 1.6441938 1.7027832 :EIG00071: 1.7305897 1.8856615 1.9289796 1.9375056 1.9375056 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083821 0.136468 2.00000000 :BAN00031: 31 0.107394 0.179206 2.00000000 :BAN00032: 32 0.126228 0.179206 2.00000000 :BAN00033: 33 0.158844 0.212183 2.00000000 :BAN00034: 34 0.182609 0.247242 2.00000000 :BAN00035: 35 0.188287 0.284147 2.00000000 :BAN00036: 36 0.189501 0.286860 2.00000000 :BAN00037: 37 0.238537 0.315372 1.92230735 :BAN00038: 38 0.238537 0.315809 1.89215622 :BAN00039: 39 0.268285 0.406305 0.10467773 :BAN00040: 40 0.268481 0.429852 0.08085870 :BAN00041: 41 0.351678 0.512959 0.00000000 :BAN00042: 42 0.351678 0.516388 0.00000000 :BAN00043: 43 0.515075 0.681178 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615259 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2611 1.2020 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0991 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.307333 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729447 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490307 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986200700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492530973 Ry :2S 001: 2S -59.416126134 Ry :2PP001: 2P* -51.118400786 Ry :2P 001: 2P -50.200972642 Ry :3S 001: 3S -6.085425612 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.211 0.000 0.000 426.211 :1S 002: 1S -860.325515386 Ry :2S 002: 2S -108.457634020 Ry :2PP002: 2P* -96.814225061 Ry :2P 002: 2P -94.126935496 Ry :3S 002: 3S -13.214230578 Ry :3PP002: 3P* -9.303171288 Ry :3P 002: 3P -8.934110625 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.743 0.000 0.000 58.743 :1S 003: 1S -75.265985454 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839050 0.000000 14883.121474 14888.960524 :RTO002: 2 39.080822 0.000000 34991.584413 35030.665234 :RTO003: 3 50.243875 0.000000 823.004780 873.248655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0004219 for atom 1 spin 1) 0.0001672 :BIG check (qbig,qrms,qtot) 0.141D-03 0.175D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0001210 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002360 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9998 Expected 0.0131 Next 0.0167 All 1.0017 :INFO : Bounds 0.501D-01 0.200D+00 0.598D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 1.000 PRED 0.013 NEXT 0.017 :INFO : DMIXM and Projections 0.501D-01 0.167D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.102D-03 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.794D-03 |PRATT|= 0.592D-03 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.866 0.000 0.000 -117.866 partial forces :FOR003: 3.ATOM 97.863 0.000 0.000 -97.863 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.863 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.863000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18403 *10**21 V / m**2 V20 TOT/SRF= 0.15938 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09202 0.00000 0.00000 -0.09202 0.00000 0.00000 0.00000 -0.09202 0.00000 0.00000 -0.09202 0.00000 0.00000 0.00000 0.18403 0.00000 0.00000 0.18403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73606 *10**21 V / m**2 V20 TOT/SRF= -1.50347 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86803 0.00000 0.00000 0.86803 0.00000 0.00000 0.00000 0.86803 0.00000 0.00000 0.86803 0.00000 0.00000 0.00000 -1.73606 0.00000 0.00000 -1.73606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51102 *10**21 V / m**2 V20 TOT/SRF= -0.44256 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 0.25551 0.00000 0.00000 0.25551 0.00000 0.00000 0.00000 -0.51102 0.00000 0.00000 -0.51102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.097 0.000 0.000 -544.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.584 0.000 0.000 -156.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275118E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275118E-01 :DEN : DENSITY INTEGRALS = -6269.137097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41195 -0.39348 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60168 v5,v5c,v5x 0.03483 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971284 -3.5971284 -3.5919255 -3.5919255 -3.5868713 :EIG00006: -3.5857368 -3.4738471 -3.4735660 -2.2207297 -2.2206148 :EIG00011: -2.2200211 -2.2199997 -2.2199796 -2.2199796 -2.2198894 :EIG00016: -2.2198894 -2.2189949 -2.2189567 -1.4116475 -1.4116475 :EIG00021: -1.4104192 -1.4100600 -1.4100600 -1.4087761 -0.5270421 :EIG00026: -0.4353829 -0.0143301 0.0531772 0.0978217 0.0978217 :EIG00031: 0.1387228 0.1765928 0.1765928 0.2459776 0.2479018 :EIG00036: 0.2868643 0.3135700 0.3135700 0.3299600 0.4281127 :EIG00041: 0.4752787 0.5163877 0.5163877 0.6300778 0.6611582 :EIG00046: 0.7265849 0.7983167 0.7983167 0.8242926 0.9734849 :EIG00051: 1.0542221 1.1097682 1.1259657 1.1259657 1.1567211 :EIG00056: 1.1567211 1.2010032 1.2391492 1.2898304 1.4046525 :EIG00061: 1.4046525 1.4630431 1.4630431 1.4714348 1.5007782 :EIG00066: 1.5787723 1.5994062 1.6441957 1.6441957 1.7027842 :EIG00071: 1.7305914 1.8856624 1.9289794 1.9375068 1.9375068 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083824 0.136470 2.00000000 :BAN00031: 31 0.107394 0.179207 2.00000000 :BAN00032: 32 0.126229 0.179207 2.00000000 :BAN00033: 33 0.158845 0.212187 2.00000000 :BAN00034: 34 0.182610 0.247239 2.00000000 :BAN00035: 35 0.188285 0.284145 2.00000000 :BAN00036: 36 0.189500 0.286870 2.00000000 :BAN00037: 37 0.238536 0.315372 1.92231633 :BAN00038: 38 0.238536 0.315808 1.89215831 :BAN00039: 39 0.268284 0.406306 0.10467624 :BAN00040: 40 0.268480 0.429855 0.08084912 :BAN00041: 41 0.351681 0.512959 0.00000000 :BAN00042: 42 0.351681 0.516388 0.00000000 :BAN00043: 43 0.515076 0.681179 0.00000000 :BAN00044: 44 0.538902 0.751361 0.00000000 :BAN00045: 45 0.615259 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.302200 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729329 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490325 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986082529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492522815 Ry :2S 001: 2S -59.416117420 Ry :2PP001: 2P* -51.118392059 Ry :2P 001: 2P -50.200963918 Ry :3S 001: 3S -6.085421200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.227 0.000 0.000 426.227 :1S 002: 1S -860.325516961 Ry :2S 002: 2S -108.457635427 Ry :2PP002: 2P* -96.814226527 Ry :2P 002: 2P -94.126936952 Ry :3S 002: 3S -13.214230568 Ry :3PP002: 3P* -9.303171262 Ry :3P 002: 3P -8.934110569 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.735 0.000 0.000 58.735 :1S 003: 1S -75.265982516 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839077 0.000000 14883.121231 14888.960308 :RTO002: 2 39.080805 0.000000 34991.584438 35030.665243 :RTO003: 3 50.243843 0.000000 823.004763 873.248606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0003862 for atom 1 spin 1) 0.0001547 :BIG check (qbig,qrms,qtot) 0.129D-03 0.160D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0001108 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002162 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9163 Expected 0.0167 Next 0.0152 All 0.9164 :INFO : Bounds 0.547D-01 0.200D+00 0.656D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 0.916 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.547D-01 0.152D-01 :DIRP : |BROYD|= 0.947D-04 |PRATT|= 0.104D-03 ANGLE= 162.1 DEGREES :DIRB : |BROYD|= 0.460D-03 |PRATT|= 0.592D-03 ANGLE= 161.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.870 0.000 0.000 -117.870 partial forces :FOR003: 3.ATOM 97.849 0.000 0.000 -97.849 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.870 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.849 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.870000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.849000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18222 *10**21 V / m**2 V20 TOT/SRF= 0.15780 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09111 0.00000 0.00000 -0.09111 0.00000 0.00000 0.00000 -0.09111 0.00000 0.00000 -0.09111 0.00000 0.00000 0.00000 0.18222 0.00000 0.00000 0.18222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73602 *10**21 V / m**2 V20 TOT/SRF= -1.50344 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86801 0.00000 0.00000 0.86801 0.00000 0.00000 0.00000 0.86801 0.00000 0.00000 0.86801 0.00000 0.00000 0.00000 -1.73602 0.00000 0.00000 -1.73602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51096 *10**21 V / m**2 V20 TOT/SRF= -0.44251 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51096 0.00000 0.00000 -0.51096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.082 0.000 0.000 -544.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.598 0.000 0.000 -156.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275127E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275127E-01 :DEN : DENSITY INTEGRALS = -6269.136956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971338 -3.5971338 -3.5919309 -3.5919309 -3.5868669 :EIG00006: -3.5857324 -3.4738489 -3.4735678 -2.2207294 -2.2206144 :EIG00011: -2.2200208 -2.2199994 -2.2199794 -2.2199794 -2.2198892 :EIG00016: -2.2198892 -2.2189947 -2.2189565 -1.4116492 -1.4116492 :EIG00021: -1.4104211 -1.4100617 -1.4100617 -1.4087780 -0.5270417 :EIG00026: -0.4353828 -0.0143304 0.0531746 0.0978227 0.0978227 :EIG00031: 0.1387190 0.1765935 0.1765935 0.2459800 0.2479033 :EIG00036: 0.2868582 0.3135707 0.3135707 0.3299549 0.4281113 :EIG00041: 0.4752781 0.5163879 0.5163879 0.6300759 0.6611591 :EIG00046: 0.7265862 0.7983157 0.7983157 0.8242926 0.9734839 :EIG00051: 1.0542204 1.1097672 1.1259663 1.1259663 1.1567203 :EIG00056: 1.1567203 1.2010030 1.2391501 1.2898289 1.4046522 :EIG00061: 1.4046522 1.4630435 1.4630435 1.4714348 1.5007788 :EIG00066: 1.5787713 1.5994073 1.6441945 1.6441945 1.7027836 :EIG00071: 1.7305904 1.8856619 1.9289795 1.9375061 1.9375061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083822 0.136469 2.00000000 :BAN00031: 31 0.107394 0.179206 2.00000000 :BAN00032: 32 0.126228 0.179206 2.00000000 :BAN00033: 33 0.158845 0.212185 2.00000000 :BAN00034: 34 0.182610 0.247241 2.00000000 :BAN00035: 35 0.188286 0.284146 2.00000000 :BAN00036: 36 0.189501 0.286864 2.00000000 :BAN00037: 37 0.238537 0.315372 1.92231103 :BAN00038: 38 0.238537 0.315809 1.89215701 :BAN00039: 39 0.268285 0.406306 0.10467718 :BAN00040: 40 0.268481 0.429854 0.08085478 :BAN00041: 41 0.351680 0.512959 0.00000000 :BAN00042: 42 0.351680 0.516388 0.00000000 :BAN00043: 43 0.515075 0.681178 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615259 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0991 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.305194 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729395 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490314 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986142295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492527410 Ry :2S 001: 2S -59.416122312 Ry :2PP001: 2P* -51.118396962 Ry :2P 001: 2P -50.200968819 Ry :3S 001: 3S -6.085423564 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.216 0.000 0.000 426.216 :1S 002: 1S -860.325515495 Ry :2S 002: 2S -108.457634124 Ry :2PP002: 2P* -96.814225177 Ry :2P 002: 2P -94.126935610 Ry :3S 002: 3S -13.214230263 Ry :3PP002: 3P* -9.303170968 Ry :3P 002: 3P -8.934110296 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.740 0.000 0.000 58.740 :1S 003: 1S -75.265984556 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839061 0.000000 14883.121379 14888.960440 :RTO002: 2 39.080813 0.000000 34991.584419 35030.665232 :RTO003: 3 50.243865 0.000000 823.004773 873.248638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000707 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0004064 for atom 1 spin 1) 0.0001616 :BIG check (qbig,qrms,qtot) 0.135D-03 0.168D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0001167 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002276 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0527 Expected 0.0152 Next 0.0143 All 1.0526 :INFO : Bounds 0.520D-01 0.200D+00 0.702D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 1.053 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.520D-01 0.143D-01 :DIRP : |BROYD|= 0.348D-05 |PRATT|= 0.106D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.751D-05 |PRATT|= 0.592D-03 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805969 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.866 0.000 0.000 -117.866 partial forces :FOR003: 3.ATOM 97.858 0.000 0.000 -97.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.858000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18218 *10**21 V / m**2 V20 TOT/SRF= 0.15778 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09109 0.00000 0.00000 -0.09109 0.00000 0.00000 0.00000 -0.09109 0.00000 0.00000 -0.09109 0.00000 0.00000 0.00000 0.18218 0.00000 0.00000 0.18218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73601 *10**21 V / m**2 V20 TOT/SRF= -1.50343 -0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86800 0.00000 0.00000 0.86800 0.00000 0.00000 0.00000 0.86800 0.00000 0.00000 0.86800 0.00000 0.00000 0.00000 -1.73601 0.00000 0.00000 -1.73601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51096 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51096 0.00000 0.00000 -0.51096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.075 0.000 0.000 -544.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.599 0.000 0.000 -156.599 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275124E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275124E-01 :DEN : DENSITY INTEGRALS = -6269.136966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41194 -0.39347 v5,v5c,v5x -1.31610 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60168 v5,v5c,v5x 0.03483 0.63651 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971336 -3.5971336 -3.5919307 -3.5919307 -3.5868666 :EIG00006: -3.5857321 -3.4738490 -3.4735679 -2.2207293 -2.2206144 :EIG00011: -2.2200207 -2.2199994 -2.2199794 -2.2199794 -2.2198891 :EIG00016: -2.2198891 -2.2189947 -2.2189565 -1.4116493 -1.4116493 :EIG00021: -1.4104212 -1.4100618 -1.4100618 -1.4087781 -0.5270416 :EIG00026: -0.4353827 -0.0143304 0.0531747 0.0978229 0.0978229 :EIG00031: 0.1387192 0.1765937 0.1765937 0.2459802 0.2479034 :EIG00036: 0.2868584 0.3135708 0.3135708 0.3299551 0.4281114 :EIG00041: 0.4752780 0.5163880 0.5163880 0.6300760 0.6611591 :EIG00046: 0.7265862 0.7983157 0.7983157 0.8242926 0.9734838 :EIG00051: 1.0542204 1.1097671 1.1259664 1.1259664 1.1567203 :EIG00056: 1.1567203 1.2010030 1.2391501 1.2898288 1.4046521 :EIG00061: 1.4046521 1.4630435 1.4630435 1.4714347 1.5007789 :EIG00066: 1.5787713 1.5994073 1.6441944 1.6441944 1.7027835 :EIG00071: 1.7305904 1.8856619 1.9289796 1.9375061 1.9375061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083822 0.136469 2.00000000 :BAN00031: 31 0.107394 0.179206 2.00000000 :BAN00032: 32 0.126228 0.179206 2.00000000 :BAN00033: 33 0.158845 0.212185 2.00000000 :BAN00034: 34 0.182610 0.247241 2.00000000 :BAN00035: 35 0.188287 0.284146 2.00000000 :BAN00036: 36 0.189501 0.286864 2.00000000 :BAN00037: 37 0.238537 0.315372 1.92231087 :BAN00038: 38 0.238537 0.315809 1.89215687 :BAN00039: 39 0.268285 0.406306 0.10467729 :BAN00040: 40 0.268481 0.429854 0.08085497 :BAN00041: 41 0.351680 0.512959 0.00000000 :BAN00042: 42 0.351680 0.516388 0.00000000 :BAN00043: 43 0.515075 0.681178 0.00000000 :BAN00044: 44 0.538900 0.751361 0.00000000 :BAN00045: 45 0.615259 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0991 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.305240 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729390 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490317 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986136585 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492527253 Ry :2S 001: 2S -59.416122120 Ry :2PP001: 2P* -51.118396775 Ry :2P 001: 2P -50.200968632 Ry :3S 001: 3S -6.085423327 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.212 0.000 0.000 426.212 :1S 002: 1S -860.325515492 Ry :2S 002: 2S -108.457634114 Ry :2PP002: 2P* -96.814225169 Ry :2P 002: 2P -94.126935601 Ry :3S 002: 3S -13.214230224 Ry :3PP002: 3P* -9.303170930 Ry :3P 002: 3P -8.934110257 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.740 0.000 0.000 58.740 :1S 003: 1S -75.265984631 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839060 0.000000 14883.121406 14888.960466 :RTO002: 2 39.080812 0.000000 34991.584427 35030.665239 :RTO003: 3 50.243867 0.000000 823.004775 873.248641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805969 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0004054 for atom 1 spin 1) 0.0001614 :BIG check (qbig,qrms,qtot) 0.135D-03 0.168D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0001168 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002276 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0005 Expected 0.0143 Next 0.0135 All 1.0002 :INFO : Bounds 0.520D-01 0.200D+00 0.739D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.001 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.520D-01 0.135D-01 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.108D-03 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.915D-03 |PRATT|= 0.593D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.863 0.000 0.000 -117.863 partial forces :FOR003: 3.ATOM 97.859 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.863 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.859000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18534 *10**21 V / m**2 V20 TOT/SRF= 0.16051 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09267 0.00000 0.00000 -0.09267 0.00000 0.00000 0.00000 -0.09267 0.00000 0.00000 -0.09267 0.00000 0.00000 0.00000 0.18534 0.00000 0.00000 0.18534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73619 *10**21 V / m**2 V20 TOT/SRF= -1.50358 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86810 0.00000 0.00000 0.86810 0.00000 0.00000 0.00000 0.86810 0.00000 0.00000 0.86810 0.00000 0.00000 0.00000 -1.73619 0.00000 0.00000 -1.73619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51106 *10**21 V / m**2 V20 TOT/SRF= -0.44260 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51106 0.00000 0.00000 -0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.039 0.000 0.000 -544.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.590 0.000 0.000 -156.590 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275080E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275080E-01 :DEN : DENSITY INTEGRALS = -6269.137618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41195 -0.39348 v5,v5c,v5x -1.31610 -0.56192 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971220 -3.5971220 -3.5919190 -3.5919190 -3.5868718 :EIG00006: -3.5857372 -3.4738488 -3.4735677 -2.2207247 -2.2206098 :EIG00011: -2.2200160 -2.2199947 -2.2199745 -2.2199745 -2.2198843 :EIG00016: -2.2198843 -2.2189898 -2.2189516 -1.4116493 -1.4116493 :EIG00021: -1.4104209 -1.4100618 -1.4100618 -1.4087777 -0.5270404 :EIG00026: -0.4353812 -0.0143290 0.0531813 0.0978231 0.0978231 :EIG00031: 0.1387280 0.1765943 0.1765943 0.2459779 0.2479020 :EIG00036: 0.2868715 0.3135715 0.3135715 0.3299662 0.4281145 :EIG00041: 0.4752787 0.5163890 0.5163890 0.6300807 0.6611578 :EIG00046: 0.7265839 0.7983170 0.7983170 0.8242930 0.9734834 :EIG00051: 1.0542228 1.1097689 1.1259665 1.1259665 1.1567212 :EIG00056: 1.1567212 1.2010034 1.2391490 1.2898310 1.4046527 :EIG00061: 1.4046527 1.4630427 1.4630427 1.4714338 1.5007794 :EIG00066: 1.5787729 1.5994061 1.6441951 1.6441951 1.7027834 :EIG00071: 1.7305921 1.8856627 1.9289794 1.9375071 1.9375071 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083826 0.136472 2.00000000 :BAN00031: 31 0.107396 0.179209 2.00000000 :BAN00032: 32 0.126231 0.179209 2.00000000 :BAN00033: 33 0.158847 0.212191 2.00000000 :BAN00034: 34 0.182612 0.247239 2.00000000 :BAN00035: 35 0.188287 0.284145 2.00000000 :BAN00036: 36 0.189502 0.286877 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92231929 :BAN00038: 38 0.238538 0.315810 1.89215828 :BAN00039: 39 0.268286 0.406308 0.10467659 :BAN00040: 40 0.268482 0.429857 0.08084583 :BAN00041: 41 0.351684 0.512960 0.00000000 :BAN00042: 42 0.351684 0.516389 0.00000000 :BAN00043: 43 0.515076 0.681178 0.00000000 :BAN00044: 44 0.538901 0.751362 0.00000000 :BAN00045: 45 0.615260 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2610 1.2019 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.300100 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729227 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490339 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985896359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518401 Ry :2S 001: 2S -59.416111975 Ry :2PP001: 2P* -51.118386718 Ry :2P 001: 2P -50.200958568 Ry :3S 001: 3S -6.085416865 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.198 0.000 0.000 426.198 :1S 002: 1S -860.325509096 Ry :2S 002: 2S -108.457628470 Ry :2PP002: 2P* -96.814219423 Ry :2P 002: 2P -94.126929869 Ry :3S 002: 3S -13.214225271 Ry :3PP002: 3P* -9.303165989 Ry :3P 002: 3P -8.934105331 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.733 0.000 0.000 58.733 :1S 003: 1S -75.265985431 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839081 0.000000 14883.121459 14888.960541 :RTO002: 2 39.080740 0.000000 34991.584437 35030.665177 :RTO003: 3 50.243872 0.000000 823.004778 873.248649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0003642 for atom 1 spin 1) 0.0001450 :BIG check (qbig,qrms,qtot) 0.121D-03 0.151D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0001052 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002051 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9008 Expected 0.0135 Next 0.0162 All 0.9009 :INFO : Bounds 0.577D-01 0.200D+00 0.618D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.016 RED 0.901 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.577D-01 0.162D-01 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.110D-03 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.593D-03 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.841 0.000 0.000 -117.841 partial forces :FOR003: 3.ATOM 97.857 0.000 0.000 -97.857 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.841 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.857 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.841000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.857000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.18941 *10**21 V / m**2 V20 TOT/SRF= 0.16403 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09470 0.00000 0.00000 -0.09470 0.00000 0.00000 0.00000 -0.09470 0.00000 0.00000 -0.09470 0.00000 0.00000 0.00000 0.18941 0.00000 0.00000 0.18941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73644 *10**21 V / m**2 V20 TOT/SRF= -1.50380 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86822 0.00000 0.00000 0.86822 0.00000 0.00000 0.00000 0.86822 0.00000 0.00000 0.86822 0.00000 0.00000 0.00000 -1.73644 0.00000 0.00000 -1.73644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51120 *10**21 V / m**2 V20 TOT/SRF= -0.44271 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51120 0.00000 0.00000 -0.51120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.002 0.000 0.000 -544.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.575 0.000 0.000 -156.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275013E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275013E-01 :DEN : DENSITY INTEGRALS = -6269.138379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41195 -0.39349 v5,v5c,v5x -1.31609 -0.56191 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971079 -3.5971079 -3.5919050 -3.5919050 -3.5868793 :EIG00006: -3.5857448 -3.4738477 -3.4735666 -2.2207194 -2.2206044 :EIG00011: -2.2200106 -2.2199893 -2.2199688 -2.2199688 -2.2198786 :EIG00016: -2.2198786 -2.2189841 -2.2189459 -1.4116484 -1.4116484 :EIG00021: -1.4104196 -1.4100609 -1.4100609 -1.4087765 -0.5270392 :EIG00026: -0.4353796 -0.0143275 0.0531891 0.0978226 0.0978226 :EIG00031: 0.1387385 0.1765945 0.1765945 0.2459741 0.2478996 :EIG00036: 0.2868874 0.3135717 0.3135717 0.3299795 0.4281184 :EIG00041: 0.4752793 0.5163898 0.5163898 0.6300862 0.6611558 :EIG00046: 0.7265806 0.7983187 0.7983187 0.8242933 0.9734828 :EIG00051: 1.0542260 1.1097712 1.1259663 1.1259663 1.1567222 :EIG00056: 1.1567222 1.2010037 1.2391473 1.2898344 1.4046535 :EIG00061: 1.4046535 1.4630415 1.4630415 1.4714325 1.5007796 :EIG00066: 1.5787749 1.5994042 1.6441961 1.6441961 1.7027830 :EIG00071: 1.7305944 1.8856635 1.9289791 1.9375085 1.9375085 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083831 0.136474 2.00000000 :BAN00031: 31 0.107397 0.179211 2.00000000 :BAN00032: 32 0.126234 0.179211 2.00000000 :BAN00033: 33 0.158850 0.212197 2.00000000 :BAN00034: 34 0.182615 0.247236 2.00000000 :BAN00035: 35 0.188286 0.284143 2.00000000 :BAN00036: 36 0.189503 0.286893 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92232851 :BAN00038: 38 0.238538 0.315810 1.89215793 :BAN00039: 39 0.268287 0.406311 0.10467307 :BAN00040: 40 0.268483 0.429862 0.08083211 :BAN00041: 41 0.351690 0.512961 0.00000000 :BAN00042: 42 0.351690 0.516390 0.00000000 :BAN00043: 43 0.515077 0.681178 0.00000000 :BAN00044: 44 0.538902 0.751363 0.00000000 :BAN00045: 45 0.615260 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2157 0.0277 2.1324 4.3182 0.0000 1.3384 1.2609 1.2019 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.293475 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729019 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490365 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985614396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492507845 Ry :2S 001: 2S -59.416099721 Ry :2PP001: 2P* -51.118374579 Ry :2P 001: 2P -50.200946421 Ry :3S 001: 3S -6.085409455 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.185 0.000 0.000 426.185 :1S 002: 1S -860.325502296 Ry :2S 002: 2S -108.457622452 Ry :2PP002: 2P* -96.814213312 Ry :2P 002: 2P -94.126923771 Ry :3S 002: 3S -13.214219521 Ry :3PP002: 3P* -9.303160251 Ry :3P 002: 3P -8.934099598 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.265985261 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839116 0.000000 14883.121581 14888.960696 :RTO002: 2 39.080650 0.000000 34991.584491 35030.665141 :RTO003: 3 50.243866 0.000000 823.004783 873.248648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0003129 for atom 1 spin 1) 0.0001240 :BIG check (qbig,qrms,qtot) 0.104D-03 0.130D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000899 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001757 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.8560 Expected 0.0162 Next 0.0470 All 0.8569 :INFO : Bounds 0.673D-01 0.200D+00 0.213D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 0.856 PRED 0.016 NEXT 0.047 :INFO : DMIXM and Projections 0.673D-01 0.470D-01 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.126D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.721D-02 |PRATT|= 0.597D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.817 0.000 0.000 -117.817 partial forces :FOR003: 3.ATOM 97.853 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.817 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.817000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.853000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21409 *10**21 V / m**2 V20 TOT/SRF= 0.18541 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10704 0.00000 0.00000 -0.10704 0.00000 0.00000 0.00000 -0.10704 0.00000 0.00000 -0.10704 0.00000 0.00000 0.00000 0.21409 0.00000 0.00000 0.21409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73746 *10**21 V / m**2 V20 TOT/SRF= -1.50469 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86873 0.00000 0.00000 0.86873 0.00000 0.00000 0.00000 0.86873 0.00000 0.00000 0.86873 0.00000 0.00000 0.00000 -1.73746 0.00000 0.00000 -1.73746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51200 *10**21 V / m**2 V20 TOT/SRF= -0.44341 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 -0.51200 0.00000 0.00000 -0.51200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.793 0.000 0.000 -543.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.481 0.000 0.000 -156.481 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274623E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274623E-01 :DEN : DENSITY INTEGRALS = -6269.142777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39354 v5,v5c,v5x -1.31603 -0.56186 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970227 -3.5970227 -3.5918193 -3.5918193 -3.5869246 :EIG00006: -3.5857901 -3.4738405 -3.4735594 -2.2206903 -2.2205753 :EIG00011: -2.2199812 -2.2199599 -2.2199379 -2.2199379 -2.2198477 :EIG00016: -2.2198477 -2.2189529 -2.2189147 -1.4116422 -1.4116422 :EIG00021: -1.4104112 -1.4100547 -1.4100547 -1.4087681 -0.5270328 :EIG00026: -0.4353707 -0.0143184 0.0532366 0.0978199 0.0978199 :EIG00031: 0.1388024 0.1765957 0.1765957 0.2459515 0.2478856 :EIG00036: 0.2869839 0.3135728 0.3135728 0.3300606 0.4281416 :EIG00041: 0.4752834 0.5163946 0.5163946 0.6301198 0.6611438 :EIG00046: 0.7265608 0.7983292 0.7983292 0.8242951 0.9734796 :EIG00051: 1.0542449 1.1097845 1.1259650 1.1259650 1.1567287 :EIG00056: 1.1567287 1.2010059 1.2391368 1.2898541 1.4046581 :EIG00061: 1.4046581 1.4630345 1.4630345 1.4714246 1.5007804 :EIG00066: 1.5787873 1.5993924 1.6442025 1.6442025 1.7027809 :EIG00071: 1.7306080 1.8856688 1.9289774 1.9375165 1.9375165 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136491 2.00000000 :BAN00031: 31 0.107402 0.179227 2.00000000 :BAN00032: 32 0.126250 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212237 2.00000000 :BAN00034: 34 0.182628 0.247217 2.00000000 :BAN00035: 35 0.188284 0.284132 2.00000000 :BAN00036: 36 0.189507 0.286990 2.00000000 :BAN00037: 37 0.238539 0.315374 1.92239390 :BAN00038: 38 0.238539 0.315811 1.89216845 :BAN00039: 39 0.268289 0.406329 0.10466329 :BAN00040: 40 0.268485 0.429889 0.08075700 :BAN00041: 41 0.351722 0.512966 0.00000000 :BAN00042: 42 0.351722 0.516395 0.00000000 :BAN00043: 43 0.515084 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751369 0.00000000 :BAN00045: 45 0.615264 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3387 1.2603 1.2016 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1463 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.253410 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1003 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727832 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490521 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983958607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8312653981 = 26.1218420314 sum_i Sigma_oo(i)*n(i)/2= 81.5927950415 *n/2= 81.599878222 :EORB -0.700973217442 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492444320 Ry :2S 001: 2S -59.416025764 Ry :2PP001: 2P* -51.118301345 Ry :2P 001: 2P -50.200873137 Ry :3S 001: 3S -6.085364219 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.107 0.000 0.000 426.107 :1S 002: 1S -860.325466783 Ry :2S 002: 2S -108.457591013 Ry :2PP002: 2P* -96.814181427 Ry :2P 002: 2P -94.126891948 Ry :3S 002: 3S -13.214188268 Ry :3PP002: 3P* -9.303129050 Ry :3P 002: 3P -8.934068403 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265982222 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839311 0.000000 14883.122201 14888.961511 :RTO002: 2 39.080147 0.000000 34991.584844 35030.664991 :RTO003: 3 50.243816 0.000000 823.004803 873.248620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479200 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000151 for atom 1 spin 1) 0.0000078 :BIG check (qbig,qrms,qtot) 0.505D-05 0.664D-05 0.779D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000106 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000062 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.0873 Expected 0.0470 Next 0.9896 All 0.0414 :INFO : Bounds 0.135D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.087 PRED 0.047 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.200D-04 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.401D-04 |PRATT|= 0.369D-04 ANGLE= 7.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.686 0.000 0.000 -117.686 partial forces :FOR003: 3.ATOM 97.824 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.686 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.686000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.824000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21450 *10**21 V / m**2 V20 TOT/SRF= 0.18576 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10725 0.00000 0.00000 -0.10725 0.00000 0.00000 0.00000 -0.10725 0.00000 0.00000 -0.10725 0.00000 0.00000 0.00000 0.21450 0.00000 0.00000 0.21450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73703 *10**21 V / m**2 V20 TOT/SRF= -1.50431 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86851 0.00000 0.00000 0.86851 0.00000 0.00000 0.00000 0.86851 0.00000 0.00000 0.86851 0.00000 0.00000 0.00000 -1.73703 0.00000 0.00000 -1.73703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51198 *10**21 V / m**2 V20 TOT/SRF= -0.44339 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 -0.51198 0.00000 0.00000 -0.51198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.835 0.000 0.000 -543.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.479 0.000 0.000 -156.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274628E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274628E-01 :DEN : DENSITY INTEGRALS = -6269.142684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39353 v5,v5c,v5x -1.31603 -0.56186 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970229 -3.5970229 -3.5918196 -3.5918196 -3.5869254 :EIG00006: -3.5857909 -3.4738401 -3.4735590 -2.2206910 -2.2205761 :EIG00011: -2.2199819 -2.2199606 -2.2199388 -2.2199388 -2.2198485 :EIG00016: -2.2198485 -2.2189538 -2.2189156 -1.4116418 -1.4116418 :EIG00021: -1.4104109 -1.4100543 -1.4100543 -1.4087678 -0.5270332 :EIG00026: -0.4353711 -0.0143185 0.0532365 0.0978194 0.0978194 :EIG00031: 0.1388023 0.1765952 0.1765952 0.2459509 0.2478851 :EIG00036: 0.2869838 0.3135723 0.3135723 0.3300604 0.4281414 :EIG00041: 0.4752832 0.5163942 0.5163942 0.6301194 0.6611435 :EIG00046: 0.7265605 0.7983293 0.7983293 0.8242948 0.9734794 :EIG00051: 1.0542448 1.1097843 1.1259647 1.1259647 1.1567287 :EIG00056: 1.1567287 1.2010058 1.2391365 1.2898543 1.4046580 :EIG00061: 1.4046580 1.4630342 1.4630342 1.4714242 1.5007800 :EIG00066: 1.5787873 1.5993921 1.6442025 1.6442025 1.7027808 :EIG00071: 1.7306078 1.8856686 1.9289773 1.9375165 1.9375165 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136490 2.00000000 :BAN00031: 31 0.107402 0.179227 2.00000000 :BAN00032: 32 0.126249 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212237 2.00000000 :BAN00034: 34 0.182628 0.247216 2.00000000 :BAN00035: 35 0.188284 0.284131 2.00000000 :BAN00036: 36 0.189506 0.286990 2.00000000 :BAN00037: 37 0.238539 0.315374 1.92239568 :BAN00038: 38 0.238539 0.315810 1.89217046 :BAN00039: 39 0.268289 0.406329 0.10466491 :BAN00040: 40 0.268485 0.429889 0.08075757 :BAN00041: 41 0.351721 0.512966 0.00000000 :BAN00042: 42 0.351721 0.516394 0.00000000 :BAN00043: 43 0.515083 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751369 0.00000000 :BAN00045: 45 0.615264 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3404 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.203333 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729410 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491532 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985156786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446554 Ry :2S 001: 2S -59.416027221 Ry :2PP001: 2P* -51.118302911 Ry :2P 001: 2P -50.200874693 Ry :3S 001: 3S -6.085364684 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.129 0.000 0.000 426.129 :1S 002: 1S -860.325468000 Ry :2S 002: 2S -108.457592123 Ry :2PP002: 2P* -96.814182557 Ry :2P 002: 2P -94.126893076 Ry :3S 002: 3S -13.214189094 Ry :3PP002: 3P* -9.303129872 Ry :3P 002: 3P -8.934069219 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.659 0.000 0.000 58.659 :1S 003: 1S -75.265981332 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838954 0.000000 14883.122183 14888.961137 :RTO002: 2 39.078700 0.000000 34991.584847 35030.663547 :RTO003: 3 50.243655 0.000000 823.004803 873.248458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000660 :DIS : CHARGE DISTANCE ( 0.0003977 for atom 1 spin 1) 0.0002382 :BIG check (qbig,qrms,qtot) 0.133D-03 0.194D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001141 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 14.1309 Expected 0.9896 Next 0.0541 All 16.0636 :INFO : Bounds 0.505D-01 0.200D+00 0.185D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 14.131 PRED 0.990 NEXT 0.054 :INFO : DMIXM and Projections 0.505D-01 0.541D-01 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.784D-04 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.300D-04 |PRATT|= 0.295D-03 ANGLE= 135.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.706 0.000 0.000 -117.706 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.706 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21441 *10**21 V / m**2 V20 TOT/SRF= 0.18569 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10721 0.00000 0.00000 -0.10721 0.00000 0.00000 0.00000 -0.10721 0.00000 0.00000 -0.10721 0.00000 0.00000 0.00000 0.21441 0.00000 0.00000 0.21441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73727 *10**21 V / m**2 V20 TOT/SRF= -1.50452 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86863 0.00000 0.00000 0.86863 0.00000 0.00000 0.00000 0.86863 0.00000 0.00000 0.86863 0.00000 0.00000 0.00000 -1.73727 0.00000 0.00000 -1.73727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51199 *10**21 V / m**2 V20 TOT/SRF= -0.44340 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 -0.51199 0.00000 0.00000 -0.51199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.825 0.000 0.000 -543.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.477 0.000 0.000 -156.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907930E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274625E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274625E-01 :DEN : DENSITY INTEGRALS = -6269.142700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39354 v5,v5c,v5x -1.31603 -0.56186 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970235 -3.5970235 -3.5918202 -3.5918202 -3.5869263 :EIG00006: -3.5857918 -3.4738398 -3.4735587 -2.2206906 -2.2205756 :EIG00011: -2.2199815 -2.2199601 -2.2199383 -2.2199383 -2.2198480 :EIG00016: -2.2198480 -2.2189533 -2.2189151 -1.4116415 -1.4116415 :EIG00021: -1.4104106 -1.4100541 -1.4100541 -1.4087675 -0.5270332 :EIG00026: -0.4353710 -0.0143186 0.0532361 0.0978190 0.0978190 :EIG00031: 0.1388016 0.1765949 0.1765949 0.2459502 0.2478847 :EIG00036: 0.2869832 0.3135718 0.3135718 0.3300598 0.4281415 :EIG00041: 0.4752834 0.5163940 0.5163940 0.6301193 0.6611434 :EIG00046: 0.7265605 0.7983293 0.7983293 0.8242948 0.9734796 :EIG00051: 1.0542450 1.1097844 1.1259646 1.1259646 1.1567288 :EIG00056: 1.1567288 1.2010059 1.2391366 1.2898546 1.4046581 :EIG00061: 1.4046581 1.4630343 1.4630343 1.4714244 1.5007798 :EIG00066: 1.5787872 1.5993920 1.6442027 1.6442027 1.7027809 :EIG00071: 1.7306080 1.8856686 1.9289774 1.9375166 1.9375166 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136490 2.00000000 :BAN00031: 31 0.107401 0.179227 2.00000000 :BAN00032: 32 0.126249 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212237 2.00000000 :BAN00034: 34 0.182627 0.247215 2.00000000 :BAN00035: 35 0.188283 0.284131 2.00000000 :BAN00036: 36 0.189506 0.286989 2.00000000 :BAN00037: 37 0.238538 0.315373 1.92239750 :BAN00038: 38 0.238538 0.315810 1.89217269 :BAN00039: 39 0.268288 0.406329 0.10466612 :BAN00040: 40 0.268484 0.429889 0.08075798 :BAN00041: 41 0.351721 0.512966 0.00000000 :BAN00042: 42 0.351721 0.516394 0.00000000 :BAN00043: 43 0.515084 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751369 0.00000000 :BAN00045: 45 0.615264 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3404 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.203212 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729419 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491532 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985160822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446228 Ry :2S 001: 2S -59.416027336 Ry :2PP001: 2P* -51.118302963 Ry :2P 001: 2P -50.200874750 Ry :3S 001: 3S -6.085365390 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.124 0.000 0.000 426.124 :1S 002: 1S -860.325467328 Ry :2S 002: 2S -108.457591511 Ry :2PP002: 2P* -96.814181935 Ry :2P 002: 2P -94.126892456 Ry :3S 002: 3S -13.214188594 Ry :3PP002: 3P* -9.303129374 Ry :3P 002: 3P -8.934068723 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265981277 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838959 0.000000 14883.122178 14888.961137 :RTO002: 2 39.078693 0.000000 34991.584844 35030.663536 :RTO003: 3 50.243652 0.000000 823.004802 873.248454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000668 :DIS : CHARGE DISTANCE ( 0.0004016 for atom 1 spin 1) 0.0002405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.196D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000857 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001149 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.0069 Expected 0.0541 Next 0.0525 All 1.0069 :INFO : Bounds 0.502D-01 0.200D+00 0.190D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.959 RED 1.007 PRED 0.054 NEXT 0.053 :INFO : DMIXM and Projections 0.502D-01 0.525D-01 :DIRP : |BROYD|= 0.185D-04 |PRATT|= 0.769D-04 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.439D-04 |PRATT|= 0.294D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479224 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.701 0.000 0.000 -117.701 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21451 *10**21 V / m**2 V20 TOT/SRF= 0.18577 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10726 0.00000 0.00000 -0.10726 0.00000 0.00000 0.00000 -0.10726 0.00000 0.00000 -0.10726 0.00000 0.00000 0.00000 0.21451 0.00000 0.00000 0.21451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73694 *10**21 V / m**2 V20 TOT/SRF= -1.50423 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 -1.73694 0.00000 0.00000 -1.73694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51198 *10**21 V / m**2 V20 TOT/SRF= -0.44338 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 -0.51198 0.00000 0.00000 -0.51198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.841 0.000 0.000 -543.841 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.479 0.000 0.000 -156.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274629E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274629E-01 :DEN : DENSITY INTEGRALS = -6269.142658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39353 v5,v5c,v5x -1.31603 -0.56186 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970231 -3.5970231 -3.5918197 -3.5918197 -3.5869253 :EIG00006: -3.5857908 -3.4738402 -3.4735590 -2.2206912 -2.2205762 :EIG00011: -2.2199821 -2.2199608 -2.2199390 -2.2199390 -2.2198487 :EIG00016: -2.2198487 -2.2189540 -2.2189158 -1.4116418 -1.4116418 :EIG00021: -1.4104109 -1.4100544 -1.4100544 -1.4087678 -0.5270333 :EIG00026: -0.4353712 -0.0143185 0.0532364 0.0978194 0.0978194 :EIG00031: 0.1388022 0.1765952 0.1765952 0.2459509 0.2478852 :EIG00036: 0.2869836 0.3135723 0.3135723 0.3300603 0.4281413 :EIG00041: 0.4752831 0.5163941 0.5163941 0.6301194 0.6611435 :EIG00046: 0.7265605 0.7983292 0.7983292 0.8242947 0.9734793 :EIG00051: 1.0542447 1.1097842 1.1259647 1.1259647 1.1567287 :EIG00056: 1.1567287 1.2010057 1.2391365 1.2898542 1.4046579 :EIG00061: 1.4046579 1.4630342 1.4630342 1.4714241 1.5007800 :EIG00066: 1.5787872 1.5993921 1.6442024 1.6442024 1.7027807 :EIG00071: 1.7306078 1.8856686 1.9289773 1.9375165 1.9375165 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136490 2.00000000 :BAN00031: 31 0.107402 0.179227 2.00000000 :BAN00032: 32 0.126249 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212237 2.00000000 :BAN00034: 34 0.182628 0.247216 2.00000000 :BAN00035: 35 0.188284 0.284131 2.00000000 :BAN00036: 36 0.189506 0.286990 2.00000000 :BAN00037: 37 0.238539 0.315374 1.92239534 :BAN00038: 38 0.238539 0.315810 1.89217016 :BAN00039: 39 0.268289 0.406329 0.10466478 :BAN00040: 40 0.268485 0.429889 0.08075759 :BAN00041: 41 0.351721 0.512966 0.00000000 :BAN00042: 42 0.351721 0.516394 0.00000000 :BAN00043: 43 0.515083 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751369 0.00000000 :BAN00045: 45 0.615264 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3404 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.203407 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729406 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491533 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985163202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492447233 Ry :2S 001: 2S -59.416027715 Ry :2PP001: 2P* -51.118303435 Ry :2P 001: 2P -50.200875213 Ry :3S 001: 3S -6.085364777 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.131 0.000 0.000 426.131 :1S 002: 1S -860.325468270 Ry :2S 002: 2S -108.457592368 Ry :2PP002: 2P* -96.814182805 Ry :2P 002: 2P -94.126893324 Ry :3S 002: 3S -13.214189298 Ry :3PP002: 3P* -9.303130076 Ry :3P 002: 3P -8.934069421 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.659 0.000 0.000 58.659 :1S 003: 1S -75.265981296 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838952 0.000000 14883.122187 14888.961138 :RTO002: 2 39.078702 0.000000 34991.584850 35030.663552 :RTO003: 3 50.243655 0.000000 823.004803 873.248458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476461 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479224 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0003968 for atom 1 spin 1) 0.0002377 :BIG check (qbig,qrms,qtot) 0.132D-03 0.193D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000849 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001139 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9908 Expected 0.0525 Next 0.0205 All 0.9910 :INFO : Bounds 0.506D-01 0.200D+00 0.488D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.888 RED 0.991 PRED 0.053 NEXT 0.020 :INFO : DMIXM and Projections 0.506D-01 0.205D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.755D-04 ANGLE= 57.5 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.294D-03 ANGLE= 40.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.710 0.000 0.000 -117.710 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.710 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21559 *10**21 V / m**2 V20 TOT/SRF= 0.18671 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 0.00000 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 0.00000 0.00000 0.00000 0.21559 0.00000 0.00000 0.21559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73414 *10**21 V / m**2 V20 TOT/SRF= -1.50181 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86707 0.00000 0.00000 0.86707 0.00000 0.00000 0.00000 0.86707 0.00000 0.00000 0.86707 0.00000 0.00000 0.00000 -1.73414 0.00000 0.00000 -1.73414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51188 *10**21 V / m**2 V20 TOT/SRF= -0.44330 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51188 0.00000 0.00000 -0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.992 0.000 0.000 -543.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.492 0.000 0.000 -156.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274657E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274657E-01 :DEN : DENSITY INTEGRALS = -6269.142131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31602 -0.56185 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970230 -3.5970230 -3.5918197 -3.5918197 -3.5869214 :EIG00006: -3.5857869 -3.4738423 -3.4735612 -2.2206956 -2.2205806 :EIG00011: -2.2199865 -2.2199651 -2.2199441 -2.2199441 -2.2198539 :EIG00016: -2.2198539 -2.2189595 -2.2189213 -1.4116437 -1.4116437 :EIG00021: -1.4104133 -1.4100563 -1.4100563 -1.4087702 -0.5270339 :EIG00026: -0.4353729 -0.0143184 0.0532373 0.0978208 0.0978208 :EIG00031: 0.1388040 0.1765958 0.1765958 0.2459539 0.2478867 :EIG00036: 0.2869843 0.3135740 0.3135740 0.3300610 0.4281398 :EIG00041: 0.4752813 0.5163934 0.5163934 0.6301187 0.6611436 :EIG00046: 0.7265598 0.7983284 0.7983284 0.8242936 0.9734764 :EIG00051: 1.0542427 1.1097820 1.1259654 1.1259654 1.1567276 :EIG00056: 1.1567276 1.2010041 1.2391355 1.2898519 1.4046561 :EIG00061: 1.4046561 1.4630334 1.4630334 1.4714214 1.5007812 :EIG00066: 1.5787864 1.5993918 1.6442003 1.6442003 1.7027793 :EIG00071: 1.7306061 1.8856679 1.9289763 1.9375156 1.9375156 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136490 2.00000000 :BAN00031: 31 0.107403 0.179227 2.00000000 :BAN00032: 32 0.126251 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212239 2.00000000 :BAN00034: 34 0.182630 0.247219 2.00000000 :BAN00035: 35 0.188286 0.284133 2.00000000 :BAN00036: 36 0.189509 0.286990 2.00000000 :BAN00037: 37 0.238542 0.315375 1.92239458 :BAN00038: 38 0.238542 0.315812 1.89217184 :BAN00039: 39 0.268291 0.406329 0.10467049 :BAN00040: 40 0.268487 0.429887 0.08076309 :BAN00041: 41 0.351723 0.512965 0.00000000 :BAN00042: 42 0.351723 0.516393 0.00000000 :BAN00043: 43 0.515082 0.681174 0.00000000 :BAN00044: 44 0.538906 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3403 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.204642 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729419 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491522 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985255489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492462869 Ry :2S 001: 2S -59.416037428 Ry :2PP001: 2P* -51.118314041 Ry :2P 001: 2P -50.200885738 Ry :3S 001: 3S -6.085363760 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.207 0.000 0.000 426.207 :1S 002: 1S -860.325474965 Ry :2S 002: 2S -108.457598482 Ry :2PP002: 2P* -96.814189010 Ry :2P 002: 2P -94.126899522 Ry :3S 002: 3S -13.214194376 Ry :3PP002: 3P* -9.303135131 Ry :3P 002: 3P -8.934074452 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.675 0.000 0.000 58.675 :1S 003: 1S -75.265981097 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838907 0.000000 14883.122325 14888.961232 :RTO002: 2 39.078766 0.000000 34991.584931 35030.663697 :RTO003: 3 50.243674 0.000000 823.004815 873.248489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0003659 for atom 1 spin 1) 0.0002211 :BIG check (qbig,qrms,qtot) 0.122D-03 0.180D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000790 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001058 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.9299 Expected 0.0205 Next 0.0227 All 0.9289 :INFO : Bounds 0.545D-01 0.200D+00 0.440D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.819 RED 0.930 PRED 0.020 NEXT 0.023 :INFO : DMIXM and Projections 0.545D-01 0.227D-01 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.743D-04 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.378D-04 |PRATT|= 0.294D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.785 0.000 0.000 -117.785 partial forces :FOR003: 3.ATOM 97.817 0.000 0.000 -97.817 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.785 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.817 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.817000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.21544 *10**21 V / m**2 V20 TOT/SRF= 0.18658 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 0.00000 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 0.00000 0.00000 0.00000 0.21544 0.00000 0.00000 0.21544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73403 *10**21 V / m**2 V20 TOT/SRF= -1.50172 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86702 0.00000 0.00000 0.86702 0.00000 0.00000 0.00000 0.86702 0.00000 0.00000 0.86702 0.00000 0.00000 0.00000 -1.73403 0.00000 0.00000 -1.73403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51188 *10**21 V / m**2 V20 TOT/SRF= -0.44330 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51188 0.00000 0.00000 -0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.991 0.000 0.000 -543.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.494 0.000 0.000 -156.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274660E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274660E-01 :DEN : DENSITY INTEGRALS = -6269.142125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31602 -0.56185 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970231 -3.5970231 -3.5918198 -3.5918198 -3.5869203 :EIG00006: -3.5857858 -3.4738428 -3.4735617 -2.2206956 -2.2205806 :EIG00011: -2.2199865 -2.2199652 -2.2199442 -2.2199442 -2.2198540 :EIG00016: -2.2198540 -2.2189596 -2.2189214 -1.4116442 -1.4116442 :EIG00021: -1.4104138 -1.4100568 -1.4100568 -1.4087707 -0.5270338 :EIG00026: -0.4353729 -0.0143183 0.0532373 0.0978213 0.0978213 :EIG00031: 0.1388040 0.1765961 0.1765961 0.2459547 0.2478873 :EIG00036: 0.2869842 0.3135744 0.3135744 0.3300609 0.4281397 :EIG00041: 0.4752812 0.5163935 0.5163935 0.6301187 0.6611438 :EIG00046: 0.7265600 0.7983282 0.7983282 0.8242936 0.9734762 :EIG00051: 1.0542425 1.1097819 1.1259656 1.1259656 1.1567274 :EIG00056: 1.1567274 1.2010040 1.2391356 1.2898515 1.4046560 :EIG00061: 1.4046560 1.4630335 1.4630335 1.4714213 1.5007814 :EIG00066: 1.5787863 1.5993920 1.6442001 1.6442001 1.7027792 :EIG00071: 1.7306060 1.8856678 1.9289763 1.9375155 1.9375155 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136490 2.00000000 :BAN00031: 31 0.107403 0.179227 2.00000000 :BAN00032: 32 0.126251 0.179227 2.00000000 :BAN00033: 33 0.158868 0.212239 2.00000000 :BAN00034: 34 0.182631 0.247220 2.00000000 :BAN00035: 35 0.188287 0.284133 2.00000000 :BAN00036: 36 0.189510 0.286990 2.00000000 :BAN00037: 37 0.238542 0.315376 1.92239378 :BAN00038: 38 0.238542 0.315812 1.89217158 :BAN00039: 39 0.268292 0.406329 0.10467071 :BAN00040: 40 0.268488 0.429887 0.08076393 :BAN00041: 41 0.351723 0.512965 0.00000000 :BAN00042: 42 0.351723 0.516394 0.00000000 :BAN00043: 43 0.515081 0.681174 0.00000000 :BAN00044: 44 0.538906 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3403 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.205001 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729423 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491523 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985254359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463242 Ry :2S 001: 2S -59.416037707 Ry :2PP001: 2P* -51.118314341 Ry :2P 001: 2P -50.200886036 Ry :3S 001: 3S -6.085363482 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.206 0.000 0.000 426.206 :1S 002: 1S -860.325474841 Ry :2S 002: 2S -108.457598382 Ry :2PP002: 2P* -96.814188902 Ry :2P 002: 2P -94.126899415 Ry :3S 002: 3S -13.214194444 Ry :3PP002: 3P* -9.303135200 Ry :3P 002: 3P -8.934074525 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265981673 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838902 0.000000 14883.122341 14888.961243 :RTO002: 2 39.078770 0.000000 34991.584932 35030.663702 :RTO003: 3 50.243681 0.000000 823.004816 873.248498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0003627 for atom 1 spin 1) 0.0002193 :BIG check (qbig,qrms,qtot) 0.121D-03 0.178D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000784 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001048 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.9914 Expected 0.0227 Next 0.0229 All 0.9910 :INFO : Bounds 0.550D-01 0.200D+00 0.437D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.754 RED 0.991 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.550D-01 0.229D-01 :DIRP : |BROYD|= 0.960D-05 |PRATT|= 0.731D-04 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.403D-04 |PRATT|= 0.293D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.785 0.000 0.000 -117.785 partial forces :FOR003: 3.ATOM 97.818 0.000 0.000 -97.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.785 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.818000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.21529 *10**21 V / m**2 V20 TOT/SRF= 0.18645 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 0.00000 0.00000 0.00000 0.21529 0.00000 0.00000 0.21529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73395 *10**21 V / m**2 V20 TOT/SRF= -1.50165 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86698 0.00000 0.00000 0.86698 0.00000 0.00000 0.00000 0.86698 0.00000 0.00000 0.86698 0.00000 0.00000 0.00000 -1.73395 0.00000 0.00000 -1.73395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51188 *10**21 V / m**2 V20 TOT/SRF= -0.44330 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51188 0.00000 0.00000 -0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.987 0.000 0.000 -543.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.497 0.000 0.000 -156.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908262E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908262E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274662E-01 :DEN : DENSITY INTEGRALS = -6269.142127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31602 -0.56184 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970231 -3.5970231 -3.5918198 -3.5918198 -3.5869192 :EIG00006: -3.5857847 -3.4738433 -3.4735622 -2.2206956 -2.2205807 :EIG00011: -2.2199865 -2.2199652 -2.2199442 -2.2199442 -2.2198540 :EIG00016: -2.2198540 -2.2189596 -2.2189214 -1.4116447 -1.4116447 :EIG00021: -1.4104143 -1.4100573 -1.4100573 -1.4087712 -0.5270336 :EIG00026: -0.4353728 -0.0143182 0.0532374 0.0978217 0.0978217 :EIG00031: 0.1388041 0.1765965 0.1765965 0.2459555 0.2478878 :EIG00036: 0.2869842 0.3135749 0.3135749 0.3300608 0.4281396 :EIG00041: 0.4752810 0.5163937 0.5163937 0.6301188 0.6611440 :EIG00046: 0.7265602 0.7983281 0.7983281 0.8242936 0.9734760 :EIG00051: 1.0542423 1.1097817 1.1259658 1.1259658 1.1567273 :EIG00056: 1.1567273 1.2010039 1.2391356 1.2898512 1.4046559 :EIG00061: 1.4046559 1.4630335 1.4630335 1.4714213 1.5007817 :EIG00066: 1.5787862 1.5993922 1.6441998 1.6441998 1.7027792 :EIG00071: 1.7306059 1.8856678 1.9289762 1.9375154 1.9375154 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083861 0.136490 2.00000000 :BAN00031: 31 0.107403 0.179227 2.00000000 :BAN00032: 32 0.126251 0.179227 2.00000000 :BAN00033: 33 0.158869 0.212240 2.00000000 :BAN00034: 34 0.182631 0.247221 2.00000000 :BAN00035: 35 0.188287 0.284134 2.00000000 :BAN00036: 36 0.189510 0.286990 2.00000000 :BAN00037: 37 0.238543 0.315376 1.92239299 :BAN00038: 38 0.238543 0.315813 1.89217132 :BAN00039: 39 0.268292 0.406329 0.10467092 :BAN00040: 40 0.268488 0.429887 0.08076477 :BAN00041: 41 0.351723 0.512965 0.00000000 :BAN00042: 42 0.351723 0.516394 0.00000000 :BAN00043: 43 0.515081 0.681174 0.00000000 :BAN00044: 44 0.538906 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3403 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.205358 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729406 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491526 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985250414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463401 Ry :2S 001: 2S -59.416037823 Ry :2PP001: 2P* -51.118314471 Ry :2P 001: 2P -50.200886164 Ry :3S 001: 3S -6.085363110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.204 0.000 0.000 426.204 :1S 002: 1S -860.325474651 Ry :2S 002: 2S -108.457598221 Ry :2PP002: 2P* -96.814188733 Ry :2P 002: 2P -94.126899248 Ry :3S 002: 3S -13.214194468 Ry :3PP002: 3P* -9.303135226 Ry :3P 002: 3P -8.934074554 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265982314 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838898 0.000000 14883.122358 14888.961256 :RTO002: 2 39.078773 0.000000 34991.584933 35030.663707 :RTO003: 3 50.243688 0.000000 823.004818 873.248507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479168 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000592 :DIS : CHARGE DISTANCE ( 0.0003593 for atom 1 spin 1) 0.0002174 :BIG check (qbig,qrms,qtot) 0.120D-03 0.177D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000777 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001038 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.9908 Expected 0.0229 Next 0.0227 All 0.9902 :INFO : Bounds 0.555D-01 0.200D+00 0.440D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 0.991 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.555D-01 0.227D-01 :DIRP : |BROYD|= 0.727D-05 |PRATT|= 0.720D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.293D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.783 0.000 0.000 -117.783 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.783 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.21519 *10**21 V / m**2 V20 TOT/SRF= 0.18636 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 0.00000 0.00000 0.00000 0.21519 0.00000 0.00000 0.21519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73392 *10**21 V / m**2 V20 TOT/SRF= -1.50162 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86696 0.00000 0.00000 0.86696 0.00000 0.00000 0.00000 0.86696 0.00000 0.00000 0.86696 0.00000 0.00000 0.00000 -1.73392 0.00000 0.00000 -1.73392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51188 *10**21 V / m**2 V20 TOT/SRF= -0.44330 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51188 0.00000 0.00000 -0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.985 0.000 0.000 -543.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.498 0.000 0.000 -156.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274664E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274664E-01 :DEN : DENSITY INTEGRALS = -6269.142102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31602 -0.56184 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970232 -3.5970232 -3.5918199 -3.5918199 -3.5869186 :EIG00006: -3.5857841 -3.4738435 -3.4735624 -2.2206959 -2.2205810 :EIG00011: -2.2199868 -2.2199655 -2.2199446 -2.2199446 -2.2198543 :EIG00016: -2.2198543 -2.2189599 -2.2189217 -1.4116450 -1.4116450 :EIG00021: -1.4104145 -1.4100575 -1.4100575 -1.4087714 -0.5270336 :EIG00026: -0.4353729 -0.0143182 0.0532374 0.0978219 0.0978219 :EIG00031: 0.1388041 0.1765966 0.1765966 0.2459560 0.2478881 :EIG00036: 0.2869840 0.3135751 0.3135751 0.3300607 0.4281395 :EIG00041: 0.4752809 0.5163937 0.5163937 0.6301187 0.6611442 :EIG00046: 0.7265603 0.7983280 0.7983280 0.8242936 0.9734760 :EIG00051: 1.0542422 1.1097817 1.1259659 1.1259659 1.1567272 :EIG00056: 1.1567272 1.2010038 1.2391356 1.2898509 1.4046558 :EIG00061: 1.4046558 1.4630335 1.4630335 1.4714213 1.5007819 :EIG00066: 1.5787861 1.5993923 1.6441997 1.6441997 1.7027791 :EIG00071: 1.7306058 1.8856679 1.9289762 1.9375153 1.9375153 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083861 0.136490 2.00000000 :BAN00031: 31 0.107403 0.179227 2.00000000 :BAN00032: 32 0.126251 0.179227 2.00000000 :BAN00033: 33 0.158869 0.212240 2.00000000 :BAN00034: 34 0.182631 0.247221 2.00000000 :BAN00035: 35 0.188288 0.284134 2.00000000 :BAN00036: 36 0.189511 0.286990 2.00000000 :BAN00037: 37 0.238543 0.315377 1.92239252 :BAN00038: 38 0.238543 0.315813 1.89217121 :BAN00039: 39 0.268292 0.406329 0.10467104 :BAN00040: 40 0.268489 0.429887 0.08076523 :BAN00041: 41 0.351723 0.512965 0.00000000 :BAN00042: 42 0.351723 0.516394 0.00000000 :BAN00043: 43 0.515081 0.681174 0.00000000 :BAN00044: 44 0.538906 0.751368 0.00000000 :BAN00045: 45 0.615263 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3403 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.205581 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729407 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491526 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985256080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463734 Ry :2S 001: 2S -59.416038149 Ry :2PP001: 2P* -51.118314805 Ry :2P 001: 2P -50.200886497 Ry :3S 001: 3S -6.085363034 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.203 0.000 0.000 426.203 :1S 002: 1S -860.325475046 Ry :2S 002: 2S -108.457598574 Ry :2PP002: 2P* -96.814189092 Ry :2P 002: 2P -94.126899605 Ry :3S 002: 3S -13.214194794 Ry :3PP002: 3P* -9.303135551 Ry :3P 002: 3P -8.934074878 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.678 0.000 0.000 58.678 :1S 003: 1S -75.265982492 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838894 0.000000 14883.122370 14888.961264 :RTO002: 2 39.078780 0.000000 34991.584937 35030.663716 :RTO003: 3 50.243691 0.000000 823.004818 873.248509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770320 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DIS : CHARGE DISTANCE ( 0.0003572 for atom 1 spin 1) 0.0002162 :BIG check (qbig,qrms,qtot) 0.119D-03 0.176D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001030 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9930 Expected 0.0227 Next 0.0221 All 0.9929 :INFO : Bounds 0.559D-01 0.200D+00 0.452D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.633 RED 0.993 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.559D-01 0.221D-01 :DIRP : |BROYD|= 0.320D-04 |PRATT|= 0.709D-04 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.293D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.782 0.000 0.000 -117.782 partial forces :FOR003: 3.ATOM 97.820 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.782 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.782000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.820000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.21466 *10**21 V / m**2 V20 TOT/SRF= 0.18590 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10733 0.00000 0.00000 -0.10733 0.00000 0.00000 0.00000 -0.10733 0.00000 0.00000 -0.10733 0.00000 0.00000 0.00000 0.21466 0.00000 0.00000 0.21466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73389 *10**21 V / m**2 V20 TOT/SRF= -1.50159 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86695 0.00000 0.00000 0.86695 0.00000 0.00000 0.00000 0.86695 0.00000 0.00000 0.86695 0.00000 0.00000 0.00000 -1.73389 0.00000 0.00000 -1.73389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51192 *10**21 V / m**2 V20 TOT/SRF= -0.44333 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51192 0.00000 0.00000 -0.51192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.970 0.000 0.000 -543.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.503 0.000 0.000 -156.503 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274671E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274671E-01 :DEN : DENSITY INTEGRALS = -6269.142014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31602 -0.56184 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970231 -3.5970231 -3.5918198 -3.5918198 -3.5869151 :EIG00006: -3.5857805 -3.4738445 -3.4735634 -2.2206976 -2.2205827 :EIG00011: -2.2199886 -2.2199672 -2.2199463 -2.2199463 -2.2198561 :EIG00016: -2.2198561 -2.2189617 -2.2189235 -1.4116460 -1.4116460 :EIG00021: -1.4104154 -1.4100585 -1.4100585 -1.4087722 -0.5270335 :EIG00026: -0.4353732 -0.0143181 0.0532376 0.0978233 0.0978233 :EIG00031: 0.1388044 0.1765975 0.1765975 0.2459587 0.2478900 :EIG00036: 0.2869841 0.3135765 0.3135765 0.3300606 0.4281391 :EIG00041: 0.4752805 0.5163940 0.5163940 0.6301189 0.6611451 :EIG00046: 0.7265611 0.7983275 0.7983275 0.8242937 0.9734758 :EIG00051: 1.0542419 1.1097813 1.1259666 1.1259666 1.1567267 :EIG00056: 1.1567267 1.2010035 1.2391357 1.2898497 1.4046554 :EIG00061: 1.4046554 1.4630337 1.4630337 1.4714215 1.5007829 :EIG00066: 1.5787858 1.5993930 1.6441991 1.6441991 1.7027792 :EIG00071: 1.7306057 1.8856681 1.9289761 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083861 0.136490 2.00000000 :BAN00031: 31 0.107405 0.179227 2.00000000 :BAN00032: 32 0.126252 0.179227 2.00000000 :BAN00033: 33 0.158869 0.212241 2.00000000 :BAN00034: 34 0.182633 0.247224 2.00000000 :BAN00035: 35 0.188289 0.284136 2.00000000 :BAN00036: 36 0.189512 0.286990 2.00000000 :BAN00037: 37 0.238545 0.315378 1.92239012 :BAN00038: 38 0.238545 0.315814 1.89217040 :BAN00039: 39 0.268295 0.406329 0.10467167 :BAN00040: 40 0.268491 0.429887 0.08076780 :BAN00041: 41 0.351724 0.512965 0.00000000 :BAN00042: 42 0.351724 0.516394 0.00000000 :BAN00043: 43 0.515081 0.681173 0.00000000 :BAN00044: 44 0.538905 0.751367 0.00000000 :BAN00045: 45 0.615263 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3403 1.2600 1.2014 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.206609 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729369 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985269111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463643 Ry :2S 001: 2S -59.416038267 Ry :2PP001: 2P* -51.118314920 Ry :2P 001: 2P -50.200886612 Ry :3S 001: 3S -6.085361865 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.194 0.000 0.000 426.194 :1S 002: 1S -860.325477386 Ry :2S 002: 2S -108.457600653 Ry :2PP002: 2P* -96.814191207 Ry :2P 002: 2P -94.126901716 Ry :3S 002: 3S -13.214196607 Ry :3PP002: 3P* -9.303137358 Ry :3P 002: 3P -8.934076679 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.680 0.000 0.000 58.680 :1S 003: 1S -75.265983251 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838877 0.000000 14883.122407 14888.961284 :RTO002: 2 39.078812 0.000000 34991.584948 35030.663760 :RTO003: 3 50.243704 0.000000 823.004815 873.248520 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0003458 for atom 1 spin 1) 0.0002091 :BIG check (qbig,qrms,qtot) 0.115D-03 0.170D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000745 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000995 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.9659 Expected 0.0221 Next 0.0221 All 0.9657 :INFO : Bounds 0.579D-01 0.200D+00 0.453D+01 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.966 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.579D-01 0.221D-01 :DIRP : |BROYD|= 0.819D-04 |PRATT|= 0.698D-04 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.293D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.776 0.000 0.000 -117.776 partial forces :FOR003: 3.ATOM 97.823 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.776 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.776000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.823000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.21338 *10**21 V / m**2 V20 TOT/SRF= 0.18479 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10669 0.00000 0.00000 -0.10669 0.00000 0.00000 0.00000 -0.10669 0.00000 0.00000 -0.10669 0.00000 0.00000 0.00000 0.21338 0.00000 0.00000 0.21338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73370 *10**21 V / m**2 V20 TOT/SRF= -1.50143 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86685 0.00000 0.00000 0.86685 0.00000 0.00000 0.00000 0.86685 0.00000 0.00000 0.86685 0.00000 0.00000 0.00000 -1.73370 0.00000 0.00000 -1.73370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51199 *10**21 V / m**2 V20 TOT/SRF= -0.44340 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 -0.51199 0.00000 0.00000 -0.51199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.934 0.000 0.000 -543.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.516 0.000 0.000 -156.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274691E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274691E-01 :DEN : DENSITY INTEGRALS = -6269.141790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41198 -0.39353 v5,v5c,v5x -1.31601 -0.56184 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970225 -3.5970225 -3.5918192 -3.5918192 -3.5869059 :EIG00006: -3.5857713 -3.4738471 -3.4735660 -2.2207020 -2.2205871 :EIG00011: -2.2199930 -2.2199716 -2.2199508 -2.2199508 -2.2198606 :EIG00016: -2.2198606 -2.2189662 -2.2189280 -1.4116487 -1.4116487 :EIG00021: -1.4104178 -1.4100612 -1.4100612 -1.4087746 -0.5270331 :EIG00026: -0.4353740 -0.0143176 0.0532384 0.0978270 0.0978270 :EIG00031: 0.1388057 0.1765999 0.1765999 0.2459657 0.2478947 :EIG00036: 0.2869845 0.3135803 0.3135803 0.3300609 0.4281381 :EIG00041: 0.4752795 0.5163949 0.5163949 0.6301193 0.6611474 :EIG00046: 0.7265629 0.7983263 0.7983263 0.8242939 0.9734755 :EIG00051: 1.0542410 1.1097803 1.1259684 1.1259684 1.1567255 :EIG00056: 1.1567255 1.2010025 1.2391358 1.2898464 1.4046543 :EIG00061: 1.4046543 1.4630342 1.4630342 1.4714220 1.5007855 :EIG00066: 1.5787851 1.5993948 1.6441977 1.6441977 1.7027794 :EIG00071: 1.7306051 1.8856686 1.9289758 1.9375140 1.9375140 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083862 0.136491 2.00000000 :BAN00031: 31 0.107407 0.179227 2.00000000 :BAN00032: 32 0.126255 0.179227 2.00000000 :BAN00033: 33 0.158871 0.212243 2.00000000 :BAN00034: 34 0.182637 0.247231 2.00000000 :BAN00035: 35 0.188294 0.284140 2.00000000 :BAN00036: 36 0.189517 0.286990 2.00000000 :BAN00037: 37 0.238551 0.315382 1.92238673 :BAN00038: 38 0.238551 0.315818 1.89217196 :BAN00039: 39 0.268300 0.406331 0.10467668 :BAN00040: 40 0.268496 0.429886 0.08077658 :BAN00041: 41 0.351727 0.512966 0.00000000 :BAN00042: 42 0.351727 0.516395 0.00000000 :BAN00043: 43 0.515080 0.681172 0.00000000 :BAN00044: 44 0.538904 0.751367 0.00000000 :BAN00045: 45 0.615263 0.784074 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3403 1.2601 1.2014 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.209239 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1004 0.0545 0.2119 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729285 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491554 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985297259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463958 Ry :2S 001: 2S -59.416038785 Ry :2PP001: 2P* -51.118315479 Ry :2P 001: 2P -50.200887166 Ry :3S 001: 3S -6.085358642 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.174 0.000 0.000 426.174 :1S 002: 1S -860.325483314 Ry :2S 002: 2S -108.457605924 Ry :2PP002: 2P* -96.814196569 Ry :2P 002: 2P -94.126907067 Ry :3S 002: 3S -13.214201236 Ry :3PP002: 3P* -9.303141971 Ry :3P 002: 3P -8.934081278 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265985257 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838830 0.000000 14883.122498 14888.961328 :RTO002: 2 39.078895 0.000000 34991.584976 35030.663871 :RTO003: 3 50.243739 0.000000 823.004809 873.248547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0003150 for atom 1 spin 1) 0.0001903 :BIG check (qbig,qrms,qtot) 0.105D-03 0.155D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000678 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000903 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9085 Expected 0.0221 Next 0.0851 All 0.9077 :INFO : Bounds 0.638D-01 0.200D+00 0.118D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 0.908 PRED 0.022 NEXT 0.085 :INFO : DMIXM and Projections 0.638D-01 0.851D-01 :DIRP : |BROYD|= 0.861D-03 |PRATT|= 0.747D-04 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.357D-02 |PRATT|= 0.294D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478215 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.760 0.000 0.000 -117.760 partial forces :FOR003: 3.ATOM 97.830 0.000 0.000 -97.830 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.760 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.830 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.760000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.830000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.20112 *10**21 V / m**2 V20 TOT/SRF= 0.17418 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10056 0.00000 0.00000 -0.10056 0.00000 0.00000 0.00000 -0.10056 0.00000 0.00000 -0.10056 0.00000 0.00000 0.00000 0.20112 0.00000 0.00000 0.20112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73109 *10**21 V / m**2 V20 TOT/SRF= -1.49916 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86554 0.00000 0.00000 0.86554 0.00000 0.00000 0.00000 0.86554 0.00000 0.00000 0.86554 0.00000 0.00000 0.00000 -1.73109 0.00000 0.00000 -1.73109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51269 *10**21 V / m**2 V20 TOT/SRF= -0.44401 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 -0.51269 0.00000 0.00000 -0.51269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.610 0.000 0.000 -543.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.661 0.000 0.000 -156.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :DEN : DENSITY INTEGRALS = -6269.139674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41193 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970177 -3.5970177 -3.5918146 -3.5918146 -3.5868169 :EIG00006: -3.5856823 -3.4738750 -3.4735939 -2.2207414 -2.2206264 :EIG00011: -2.2200326 -2.2200112 -2.2199913 -2.2199913 -2.2199011 :EIG00016: -2.2199011 -2.2190068 -2.2189686 -1.4116772 -1.4116772 :EIG00021: -1.4104433 -1.4100898 -1.4100898 -1.4088002 -0.5270285 :EIG00026: -0.4353807 -0.0143126 0.0532466 0.0978632 0.0978632 :EIG00031: 0.1388183 0.1766239 0.1766239 0.2460344 0.2479409 :EIG00036: 0.2869878 0.3136178 0.3136178 0.3300631 0.4281287 :EIG00041: 0.4752694 0.5164030 0.5164030 0.6301236 0.6611700 :EIG00046: 0.7265807 0.7983146 0.7983146 0.8242957 0.9734706 :EIG00051: 1.0542318 1.1097703 1.1259869 1.1259869 1.1567133 :EIG00056: 1.1567133 1.2009928 1.2391373 1.2898138 1.4046435 :EIG00061: 1.4046435 1.4630388 1.4630388 1.4714258 1.5008118 :EIG00066: 1.5787776 1.5994120 1.6441826 1.6441826 1.7027806 :EIG00071: 1.7305993 1.8856739 1.9289725 1.9375046 1.9375046 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083870 0.136496 2.00000000 :BAN00031: 31 0.107436 0.179227 2.00000000 :BAN00032: 32 0.126280 0.179227 2.00000000 :BAN00033: 33 0.158886 0.212270 2.00000000 :BAN00034: 34 0.182678 0.247298 2.00000000 :BAN00035: 35 0.188341 0.284183 2.00000000 :BAN00036: 36 0.189566 0.286994 2.00000000 :BAN00037: 37 0.238603 0.315419 1.92232286 :BAN00038: 38 0.238603 0.315856 1.89214594 :BAN00039: 39 0.268352 0.406345 0.10469165 :BAN00040: 40 0.268548 0.429879 0.08083955 :BAN00041: 41 0.351755 0.512974 0.00000000 :BAN00042: 42 0.351755 0.516403 0.00000000 :BAN00043: 43 0.515071 0.681158 0.00000000 :BAN00044: 44 0.538887 0.751366 0.00000000 :BAN00045: 45 0.615262 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3181 0.0000 1.3401 1.2603 1.2016 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.235024 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728461 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491751 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985545684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.842878576 = 26.1231867379 sum_i Sigma_oo(i)*n(i)/2= 81.6012086584 *n/2= 81.5999986801 :EORB -0.699283818654 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474510 Ry :2S 001: 2S -59.416049023 Ry :2PP001: 2P* -51.118326459 Ry :2P 001: 2P -50.200898064 Ry :3S 001: 3S -6.085328337 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.993 0.000 0.000 425.993 :1S 002: 1S -860.325534833 Ry :2S 002: 2S -108.457651791 Ry :2PP002: 2P* -96.814243185 Ry :2P 002: 2P -94.126953590 Ry :3S 002: 3S -13.214242832 Ry :3PP002: 3P* -9.303183444 Ry :3P 002: 3P -8.934122650 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.747 0.000 0.000 58.747 :1S 003: 1S -75.266007794 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838367 0.000000 14883.123462 14888.961829 :RTO002: 2 39.079659 0.000000 34991.585233 35030.664892 :RTO003: 3 50.244107 0.000000 823.004763 873.248870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478215 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000216 for atom 1 spin 1) 0.0000122 :BIG check (qbig,qrms,qtot) 0.719D-05 0.102D-04 0.122D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00395 DISTAN 0.0000126 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000060 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.1391 Expected 0.0851 Next 0.9932 All 0.0778 :INFO : Bounds 0.128D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.139 PRED 0.085 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.199D-04 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.351D-04 |PRATT|= 0.359D-04 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892467 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.617 0.000 0.000 -117.617 partial forces :FOR003: 3.ATOM 97.914 0.000 0.000 -97.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.617 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.914000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.20107 *10**21 V / m**2 V20 TOT/SRF= 0.17413 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10053 0.00000 0.00000 -0.10053 0.00000 0.00000 0.00000 -0.10053 0.00000 0.00000 -0.10053 0.00000 0.00000 0.00000 0.20107 0.00000 0.00000 0.20107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73128 *10**21 V / m**2 V20 TOT/SRF= -1.49934 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86564 0.00000 0.00000 0.86564 0.00000 0.00000 0.00000 0.86564 0.00000 0.00000 0.86564 0.00000 0.00000 0.00000 -1.73128 0.00000 0.00000 -1.73128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51272 *10**21 V / m**2 V20 TOT/SRF= -0.44403 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25636 0.00000 0.00000 0.25636 0.00000 0.00000 0.00000 0.25636 0.00000 0.00000 0.25636 0.00000 0.00000 0.00000 -0.51272 0.00000 0.00000 -0.51272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.586 0.000 0.000 -543.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.669 0.000 0.000 -156.669 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181172E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181172E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274909E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274909E-01 :DEN : DENSITY INTEGRALS = -6269.139820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970164 -3.5970164 -3.5918132 -3.5918132 -3.5868166 :EIG00006: -3.5856820 -3.4738764 -3.4735953 -2.2207392 -2.2206243 :EIG00011: -2.2200305 -2.2200091 -2.2199891 -2.2199891 -2.2198989 :EIG00016: -2.2198989 -2.2190045 -2.2189664 -1.4116787 -1.4116787 :EIG00021: -1.4104446 -1.4100912 -1.4100912 -1.4088015 -0.5270272 :EIG00026: -0.4353796 -0.0143120 0.0532481 0.0978643 0.0978643 :EIG00031: 0.1388201 0.1766251 0.1766251 0.2460351 0.2479412 :EIG00036: 0.2869895 0.3136188 0.3136188 0.3300647 0.4281293 :EIG00041: 0.4752698 0.5164037 0.5164037 0.6301246 0.6611705 :EIG00046: 0.7265811 0.7983147 0.7983147 0.8242962 0.9734711 :EIG00051: 1.0542319 1.1097707 1.1259879 1.1259879 1.1567135 :EIG00056: 1.1567135 1.2009930 1.2391379 1.2898130 1.4046435 :EIG00061: 1.4046435 1.4630391 1.4630391 1.4714262 1.5008130 :EIG00066: 1.5787777 1.5994126 1.6441823 1.6441823 1.7027812 :EIG00071: 1.7305994 1.8856745 1.9289726 1.9375047 1.9375047 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136497 2.00000000 :BAN00031: 31 0.107437 0.179228 2.00000000 :BAN00032: 32 0.126281 0.179228 2.00000000 :BAN00033: 33 0.158887 0.212271 2.00000000 :BAN00034: 34 0.182679 0.247299 2.00000000 :BAN00035: 35 0.188342 0.284184 2.00000000 :BAN00036: 36 0.189567 0.286995 2.00000000 :BAN00037: 37 0.238604 0.315420 1.92232288 :BAN00038: 38 0.238604 0.315857 1.89214520 :BAN00039: 39 0.268353 0.406345 0.10469242 :BAN00040: 40 0.268549 0.429880 0.08083949 :BAN00041: 41 0.351756 0.512974 0.00000000 :BAN00042: 42 0.351756 0.516404 0.00000000 :BAN00043: 43 0.515071 0.681158 0.00000000 :BAN00044: 44 0.538887 0.751366 0.00000000 :BAN00045: 45 0.615262 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288567 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735575 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489699 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984338984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476303 Ry :2S 001: 2S -59.416049806 Ry :2PP001: 2P* -51.118327391 Ry :2P 001: 2P -50.200898982 Ry :3S 001: 3S -6.085327391 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.983 0.000 0.000 425.983 :1S 002: 1S -860.325531023 Ry :2S 002: 2S -108.457648375 Ry :2PP002: 2P* -96.814239691 Ry :2P 002: 2P -94.126950106 Ry :3S 002: 3S -13.214240576 Ry :3PP002: 3P* -9.303181202 Ry :3P 002: 3P -8.934120432 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.748 0.000 0.000 58.748 :1S 003: 1S -75.266009488 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837999 0.000000 14883.123439 14888.961438 :RTO002: 2 39.081916 0.000000 34991.585182 35030.667098 :RTO003: 3 50.244243 0.000000 823.004766 873.249009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003556 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000669 :DIS : CHARGE DISTANCE ( 0.0003556 for atom 1 spin 1) 0.0001841 :BIG check (qbig,qrms,qtot) 0.119D-03 0.157D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0001055 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001661 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 20.4450 Expected 0.9932 Next 0.0422 All 23.4202 :INFO : Bounds 0.503D-01 0.200D+00 0.237D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 20.445 PRED 0.993 NEXT 0.042 :INFO : DMIXM and Projections 0.503D-01 0.422D-01 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.844D-04 ANGLE= 111.0 DEGREES :DIRB : |BROYD|= 0.364D-04 |PRATT|= 0.421D-03 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.603 0.000 0.000 -117.603 partial forces :FOR003: 3.ATOM 97.921 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.603 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.921000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.20108 *10**21 V / m**2 V20 TOT/SRF= 0.17414 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10054 0.00000 0.00000 -0.10054 0.00000 0.00000 0.00000 -0.10054 0.00000 0.00000 -0.10054 0.00000 0.00000 0.00000 0.20108 0.00000 0.00000 0.20108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73106 *10**21 V / m**2 V20 TOT/SRF= -1.49914 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86553 0.00000 0.00000 0.86553 0.00000 0.00000 0.00000 0.86553 0.00000 0.00000 0.86553 0.00000 0.00000 0.00000 -1.73106 0.00000 0.00000 -1.73106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51271 *10**21 V / m**2 V20 TOT/SRF= -0.44402 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 -0.51271 0.00000 0.00000 -0.51271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.602 0.000 0.000 -543.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.666 0.000 0.000 -156.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274905E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274905E-01 :DEN : DENSITY INTEGRALS = -6269.139719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41193 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970171 -3.5970171 -3.5918139 -3.5918139 -3.5868162 :EIG00006: -3.5856816 -3.4738759 -3.4735948 -2.2207406 -2.2206256 :EIG00011: -2.2200318 -2.2200105 -2.2199905 -2.2199905 -2.2199003 :EIG00016: -2.2199003 -2.2190060 -2.2189678 -1.4116782 -1.4116782 :EIG00021: -1.4104442 -1.4100907 -1.4100907 -1.4088010 -0.5270279 :EIG00026: -0.4353802 -0.0143123 0.0532474 0.0978639 0.0978639 :EIG00031: 0.1388193 0.1766246 0.1766246 0.2460351 0.2479413 :EIG00036: 0.2869886 0.3136185 0.3136185 0.3300639 0.4281289 :EIG00041: 0.4752695 0.5164033 0.5164033 0.6301240 0.6611703 :EIG00046: 0.7265809 0.7983146 0.7983146 0.8242959 0.9734707 :EIG00051: 1.0542317 1.1097704 1.1259875 1.1259875 1.1567133 :EIG00056: 1.1567133 1.2009928 1.2391376 1.2898132 1.4046434 :EIG00061: 1.4046434 1.4630389 1.4630389 1.4714259 1.5008126 :EIG00066: 1.5787776 1.5994123 1.6441823 1.6441823 1.7027808 :EIG00071: 1.7305993 1.8856741 1.9289725 1.9375046 1.9375046 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136497 2.00000000 :BAN00031: 31 0.107436 0.179228 2.00000000 :BAN00032: 32 0.126281 0.179228 2.00000000 :BAN00033: 33 0.158886 0.212270 2.00000000 :BAN00034: 34 0.182679 0.247299 2.00000000 :BAN00035: 35 0.188342 0.284184 2.00000000 :BAN00036: 36 0.189567 0.286995 2.00000000 :BAN00037: 37 0.238604 0.315420 1.92232248 :BAN00038: 38 0.238604 0.315857 1.89214542 :BAN00039: 39 0.268353 0.406345 0.10469219 :BAN00040: 40 0.268549 0.429879 0.08083991 :BAN00041: 41 0.351756 0.512974 0.00000000 :BAN00042: 42 0.351756 0.516403 0.00000000 :BAN00043: 43 0.515071 0.681158 0.00000000 :BAN00044: 44 0.538887 0.751366 0.00000000 :BAN00045: 45 0.615262 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288882 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735590 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489695 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984376014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476031 Ry :2S 001: 2S -59.416049831 Ry :2PP001: 2P* -51.118327376 Ry :2P 001: 2P -50.200898971 Ry :3S 001: 3S -6.085327733 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.990 0.000 0.000 425.990 :1S 002: 1S -860.325533355 Ry :2S 002: 2S -108.457650469 Ry :2PP002: 2P* -96.814241829 Ry :2P 002: 2P -94.126952239 Ry :3S 002: 3S -13.214242034 Ry :3PP002: 3P* -9.303182651 Ry :3P 002: 3P -8.934121868 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.749 0.000 0.000 58.749 :1S 003: 1S -75.266008733 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838000 0.000000 14883.123462 14888.961462 :RTO002: 2 39.081932 0.000000 34991.585212 35030.667144 :RTO003: 3 50.244235 0.000000 823.004765 873.249001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0003553 for atom 1 spin 1) 0.0001842 :BIG check (qbig,qrms,qtot) 0.118D-03 0.157D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0001058 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001668 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.0035 Expected 0.0422 Next 0.0272 All 1.0037 :INFO : Bounds 0.502D-01 0.200D+00 0.368D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 1.004 PRED 0.042 NEXT 0.027 :INFO : DMIXM and Projections 0.502D-01 0.272D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.849D-04 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.421D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.612 0.000 0.000 -117.612 partial forces :FOR003: 3.ATOM 97.917 0.000 0.000 -97.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.612 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.612000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.917000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.20019 *10**21 V / m**2 V20 TOT/SRF= 0.17337 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10009 0.00000 0.00000 -0.10009 0.00000 0.00000 0.00000 -0.10009 0.00000 0.00000 -0.10009 0.00000 0.00000 0.00000 0.20019 0.00000 0.00000 0.20019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73286 *10**21 V / m**2 V20 TOT/SRF= -1.50070 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86643 0.00000 0.00000 0.86643 0.00000 0.00000 0.00000 0.86643 0.00000 0.00000 0.86643 0.00000 0.00000 0.00000 -1.73286 0.00000 0.00000 -1.73286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51289 *10**21 V / m**2 V20 TOT/SRF= -0.44418 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 -0.51289 0.00000 0.00000 -0.51289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.477 0.000 0.000 -543.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.691 0.000 0.000 -156.691 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274945E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274945E-01 :DEN : DENSITY INTEGRALS = -6269.140306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56176 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970131 -3.5970131 -3.5918100 -3.5918100 -3.5868161 :EIG00006: -3.5856816 -3.4738803 -3.4735992 -2.2207325 -2.2206175 :EIG00011: -2.2200237 -2.2200024 -2.2199819 -2.2199819 -2.2198916 :EIG00016: -2.2198916 -2.2189970 -2.2189589 -1.4116828 -1.4116828 :EIG00021: -1.4104480 -1.4100953 -1.4100953 -1.4088049 -0.5270231 :EIG00026: -0.4353761 -0.0143101 0.0532520 0.0978676 0.0978676 :EIG00031: 0.1388247 0.1766286 0.1766286 0.2460372 0.2479424 :EIG00036: 0.2869935 0.3136217 0.3136217 0.3300687 0.4281314 :EIG00041: 0.4752714 0.5164056 0.5164056 0.6301275 0.6611726 :EIG00046: 0.7265830 0.7983150 0.7983150 0.8242981 0.9734738 :EIG00051: 1.0542330 1.1097724 1.1259913 1.1259913 1.1567141 :EIG00056: 1.1567141 1.2009938 1.2391400 1.2898104 1.4046437 :EIG00061: 1.4046437 1.4630402 1.4630402 1.4714285 1.5008169 :EIG00066: 1.5787783 1.5994149 1.6441819 1.6441819 1.7027835 :EIG00071: 1.7306002 1.8856767 1.9289733 1.9375054 1.9375054 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158891 0.212275 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286999 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92232073 :BAN00038: 38 0.238606 0.315860 1.89214029 :BAN00039: 39 0.268356 0.406348 0.10469172 :BAN00040: 40 0.268552 0.429882 0.08083751 :BAN00041: 41 0.351759 0.512976 0.00000000 :BAN00042: 42 0.351759 0.516406 0.00000000 :BAN00043: 43 0.515073 0.681159 0.00000000 :BAN00044: 44 0.538887 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.287738 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735426 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489740 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984141602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479931 Ry :2S 001: 2S -59.416051719 Ry :2PP001: 2P* -51.118329568 Ry :2P 001: 2P -50.200901136 Ry :3S 001: 3S -6.085325349 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.936 0.000 0.000 425.936 :1S 002: 1S -860.325518505 Ry :2S 002: 2S -108.457637106 Ry :2PP002: 2P* -96.814228173 Ry :2P 002: 2P -94.126938616 Ry :3S 002: 3S -13.214233152 Ry :3PP002: 3P* -9.303173827 Ry :3P 002: 3P -8.934113136 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.747 0.000 0.000 58.747 :1S 003: 1S -75.266014667 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837973 0.000000 14883.123327 14888.961300 :RTO002: 2 39.081851 0.000000 34991.584994 35030.666845 :RTO003: 3 50.244301 0.000000 823.004772 873.249073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0003672 for atom 1 spin 1) 0.0001893 :BIG check (qbig,qrms,qtot) 0.122D-03 0.162D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0001051 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001650 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9914 Expected 0.0272 Next 0.0140 All 0.9896 :INFO : Bounds 0.507D-01 0.200D+00 0.713D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.565 RED 0.991 PRED 0.027 NEXT 0.014 :INFO : DMIXM and Projections 0.507D-01 0.140D-01 :DIRP : |BROYD|= 0.410D-04 |PRATT|= 0.859D-04 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.758D-04 |PRATT|= 0.421D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.541 0.000 0.000 -117.541 partial forces :FOR003: 3.ATOM 97.944 0.000 0.000 -97.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.944 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.944000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19937 *10**21 V / m**2 V20 TOT/SRF= 0.17266 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09968 0.00000 0.00000 -0.09968 0.00000 0.00000 0.00000 -0.09968 0.00000 0.00000 -0.09968 0.00000 0.00000 0.00000 0.19937 0.00000 0.00000 0.19937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73356 *10**21 V / m**2 V20 TOT/SRF= -1.50131 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86678 0.00000 0.00000 0.86678 0.00000 0.00000 0.00000 0.86678 0.00000 0.00000 0.86678 0.00000 0.00000 0.00000 -1.73356 0.00000 0.00000 -1.73356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51298 *10**21 V / m**2 V20 TOT/SRF= -0.44425 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25649 0.00000 0.00000 0.25649 0.00000 0.00000 0.00000 0.25649 0.00000 0.00000 0.25649 0.00000 0.00000 0.00000 -0.51298 0.00000 0.00000 -0.51298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.465 0.000 0.000 -543.465 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.692 0.000 0.000 -156.692 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :DEN : DENSITY INTEGRALS = -6269.140271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56176 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970145 -3.5970145 -3.5918113 -3.5918113 -3.5868160 :EIG00006: -3.5856814 -3.4738804 -3.4735993 -2.2207325 -2.2206175 :EIG00011: -2.2200237 -2.2200024 -2.2199816 -2.2199816 -2.2198914 :EIG00016: -2.2198914 -2.2189967 -2.2189585 -1.4116830 -1.4116830 :EIG00021: -1.4104480 -1.4100955 -1.4100955 -1.4088048 -0.5270227 :EIG00026: -0.4353758 -0.0143099 0.0532518 0.0978678 0.0978678 :EIG00031: 0.1388238 0.1766289 0.1766289 0.2460376 0.2479427 :EIG00036: 0.2869923 0.3136218 0.3136218 0.3300675 0.4281315 :EIG00041: 0.4752719 0.5164056 0.5164056 0.6301274 0.6611734 :EIG00046: 0.7265839 0.7983149 0.7983149 0.8242985 0.9734752 :EIG00051: 1.0542334 1.1097729 1.1259918 1.1259918 1.1567141 :EIG00056: 1.1567141 1.2009938 1.2391405 1.2898098 1.4046437 :EIG00061: 1.4046437 1.4630405 1.4630405 1.4714298 1.5008175 :EIG00066: 1.5787780 1.5994155 1.6441822 1.6441822 1.7027843 :EIG00071: 1.7306006 1.8856774 1.9289735 1.9375054 1.9375054 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158891 0.212274 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286998 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92231836 :BAN00038: 38 0.238606 0.315860 1.89213812 :BAN00039: 39 0.268355 0.406348 0.10468977 :BAN00040: 40 0.268552 0.429882 0.08083676 :BAN00041: 41 0.351758 0.512976 0.00000000 :BAN00042: 42 0.351758 0.516406 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538887 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288153 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735383 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489751 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984149584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492481668 Ry :2S 001: 2S -59.416053680 Ry :2PP001: 2P* -51.118331517 Ry :2P 001: 2P -50.200903086 Ry :3S 001: 3S -6.085326277 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.933 0.000 0.000 425.933 :1S 002: 1S -860.325517925 Ry :2S 002: 2S -108.457636540 Ry :2PP002: 2P* -96.814227595 Ry :2P 002: 2P -94.126938038 Ry :3S 002: 3S -13.214232980 Ry :3PP002: 3P* -9.303173660 Ry :3P 002: 3P -8.934112978 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.745 0.000 0.000 58.745 :1S 003: 1S -75.266014733 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837966 0.000000 14883.123302 14888.961268 :RTO002: 2 39.081857 0.000000 34991.584961 35030.666818 :RTO003: 3 50.244302 0.000000 823.004769 873.249071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0003698 for atom 1 spin 1) 0.0001906 :BIG check (qbig,qrms,qtot) 0.123D-03 0.163D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0001057 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001656 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.0048 Expected 0.0140 Next 0.0133 All 1.0040 :INFO : Bounds 0.505D-01 0.200D+00 0.751D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 1.005 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.505D-01 0.133D-01 :DIRP : |BROYD|= 0.759D-05 |PRATT|= 0.866D-04 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.138D-04 |PRATT|= 0.421D-03 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.532 0.000 0.000 -117.532 partial forces :FOR003: 3.ATOM 97.947 0.000 0.000 -97.947 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.532 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.947 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.532000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.947000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19919 *10**21 V / m**2 V20 TOT/SRF= 0.17251 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09960 0.00000 0.00000 -0.09960 0.00000 0.00000 0.00000 -0.09960 0.00000 0.00000 -0.09960 0.00000 0.00000 0.00000 0.19919 0.00000 0.00000 0.19919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73371 *10**21 V / m**2 V20 TOT/SRF= -1.50144 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86686 0.00000 0.00000 0.86686 0.00000 0.00000 0.00000 0.86686 0.00000 0.00000 0.86686 0.00000 0.00000 0.00000 -1.73371 0.00000 0.00000 -1.73371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51300 *10**21 V / m**2 V20 TOT/SRF= -0.44427 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25650 0.00000 0.00000 0.25650 0.00000 0.00000 0.00000 0.25650 0.00000 0.00000 0.25650 0.00000 0.00000 0.00000 -0.51300 0.00000 0.00000 -0.51300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.468 0.000 0.000 -543.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.690 0.000 0.000 -156.690 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907392E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :DEN : DENSITY INTEGRALS = -6269.140253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970146 -3.5970146 -3.5918115 -3.5918115 -3.5868158 :EIG00006: -3.5856812 -3.4738801 -3.4735990 -2.2207329 -2.2206180 :EIG00011: -2.2200242 -2.2200028 -2.2199820 -2.2199820 -2.2198918 :EIG00016: -2.2198918 -2.2189971 -2.2189589 -1.4116827 -1.4116827 :EIG00021: -1.4104476 -1.4100953 -1.4100953 -1.4088045 -0.5270229 :EIG00026: -0.4353759 -0.0143099 0.0532515 0.0978678 0.0978678 :EIG00031: 0.1388236 0.1766288 0.1766288 0.2460377 0.2479428 :EIG00036: 0.2869920 0.3136217 0.3136217 0.3300672 0.4281315 :EIG00041: 0.4752720 0.5164055 0.5164055 0.6301273 0.6611735 :EIG00046: 0.7265840 0.7983150 0.7983150 0.8242985 0.9734755 :EIG00051: 1.0542336 1.1097730 1.1259917 1.1259917 1.1567141 :EIG00056: 1.1567141 1.2009938 1.2391404 1.2898098 1.4046438 :EIG00061: 1.4046438 1.4630406 1.4630406 1.4714301 1.5008173 :EIG00066: 1.5787780 1.5994155 1.6441823 1.6441823 1.7027845 :EIG00071: 1.7306006 1.8856774 1.9289736 1.9375053 1.9375053 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158890 0.212274 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286998 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92231825 :BAN00038: 38 0.238606 0.315860 1.89213824 :BAN00039: 39 0.268355 0.406348 0.10468960 :BAN00040: 40 0.268552 0.429882 0.08083691 :BAN00041: 41 0.351758 0.512976 0.00000000 :BAN00042: 42 0.351758 0.516406 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538888 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288267 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735363 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489752 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984156824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492481028 Ry :2S 001: 2S -59.416053336 Ry :2PP001: 2P* -51.118331130 Ry :2P 001: 2P -50.200902703 Ry :3S 001: 3S -6.085326340 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.936 0.000 0.000 425.936 :1S 002: 1S -860.325518640 Ry :2S 002: 2S -108.457637167 Ry :2PP002: 2P* -96.814228237 Ry :2P 002: 2P -94.126938678 Ry :3S 002: 3S -13.214233419 Ry :3PP002: 3P* -9.303174097 Ry :3P 002: 3P -8.934113412 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.266014328 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837967 0.000000 14883.123292 14888.961259 :RTO002: 2 39.081864 0.000000 34991.584964 35030.666828 :RTO003: 3 50.244298 0.000000 823.004767 873.249066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0003693 for atom 1 spin 1) 0.0001906 :BIG check (qbig,qrms,qtot) 0.123D-03 0.163D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0001058 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001657 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 1.0007 Expected 0.0133 Next 0.0127 All 1.0005 :INFO : Bounds 0.505D-01 0.200D+00 0.787D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 1.001 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.505D-01 0.127D-01 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.873D-04 ANGLE= 84.4 DEGREES :DIRB : |BROYD|= 0.402D-04 |PRATT|= 0.421D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.532 0.000 0.000 -117.532 partial forces :FOR003: 3.ATOM 97.946 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.532 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.532000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.946000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19886 *10**21 V / m**2 V20 TOT/SRF= 0.17221 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09943 0.00000 0.00000 -0.09943 0.00000 0.00000 0.00000 -0.09943 0.00000 0.00000 -0.09943 0.00000 0.00000 0.00000 0.19886 0.00000 0.00000 0.19886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73420 *10**21 V / m**2 V20 TOT/SRF= -1.50186 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86710 0.00000 0.00000 0.86710 0.00000 0.00000 0.00000 0.86710 0.00000 0.00000 0.86710 0.00000 0.00000 0.00000 -1.73420 0.00000 0.00000 -1.73420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51304 *10**21 V / m**2 V20 TOT/SRF= -0.44431 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25652 0.00000 0.00000 0.25652 0.00000 0.00000 0.00000 0.25652 0.00000 0.00000 0.25652 0.00000 0.00000 0.00000 -0.51304 0.00000 0.00000 -0.51304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.466 0.000 0.000 -543.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.686 0.000 0.000 -156.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907319E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907319E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274955E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274955E-01 :DEN : DENSITY INTEGRALS = -6269.140294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970145 -3.5970145 -3.5918113 -3.5918113 -3.5868159 :EIG00006: -3.5856813 -3.4738796 -3.4735984 -2.2207331 -2.2206181 :EIG00011: -2.2200243 -2.2200029 -2.2199820 -2.2199820 -2.2198918 :EIG00016: -2.2198918 -2.2189970 -2.2189588 -1.4116822 -1.4116822 :EIG00021: -1.4104470 -1.4100947 -1.4100947 -1.4088038 -0.5270229 :EIG00026: -0.4353759 -0.0143098 0.0532515 0.0978677 0.0978677 :EIG00031: 0.1388235 0.1766287 0.1766287 0.2460377 0.2479430 :EIG00036: 0.2869921 0.3136217 0.3136217 0.3300673 0.4281317 :EIG00041: 0.4752724 0.5164057 0.5164057 0.6301274 0.6611738 :EIG00046: 0.7265843 0.7983152 0.7983152 0.8242987 0.9734765 :EIG00051: 1.0542340 1.1097735 1.1259917 1.1259917 1.1567143 :EIG00056: 1.1567143 1.2009940 1.2391405 1.2898100 1.4046441 :EIG00061: 1.4046441 1.4630407 1.4630407 1.4714309 1.5008172 :EIG00066: 1.5787782 1.5994156 1.6441829 1.6441829 1.7027851 :EIG00071: 1.7306010 1.8856777 1.9289737 1.9375055 1.9375055 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158890 0.212274 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286998 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92231875 :BAN00038: 38 0.238606 0.315860 1.89213876 :BAN00039: 39 0.268355 0.406348 0.10468950 :BAN00040: 40 0.268552 0.429882 0.08083686 :BAN00041: 41 0.351758 0.512976 0.00000000 :BAN00042: 42 0.351758 0.516406 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538888 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288169 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735357 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000003 :SUM : SUM OF EIGENVALUES = -115.984145314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479119 Ry :2S 001: 2S -59.416052000 Ry :2PP001: 2P* -51.118329703 Ry :2P 001: 2P -50.200901284 Ry :3S 001: 3S -6.085326203 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.937 0.000 0.000 425.937 :1S 002: 1S -860.325518810 Ry :2S 002: 2S -108.457637285 Ry :2PP002: 2P* -96.814228365 Ry :2P 002: 2P -94.126938804 Ry :3S 002: 3S -13.214233437 Ry :3PP002: 3P* -9.303174116 Ry :3P 002: 3P -8.934113429 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.741 0.000 0.000 58.741 :1S 003: 1S -75.266013692 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837972 0.000000 14883.123248 14888.961219 :RTO002: 2 39.081867 0.000000 34991.584953 35030.666820 :RTO003: 3 50.244291 0.000000 823.004765 873.249056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003658 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000688 :DIS : CHARGE DISTANCE ( 0.0003658 for atom 1 spin 1) 0.0001893 :BIG check (qbig,qrms,qtot) 0.122D-03 0.161D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001056 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001652 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9972 Expected 0.0127 Next 0.0132 All 0.9966 :INFO : Bounds 0.506D-01 0.200D+00 0.760D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.644 RED 0.997 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.506D-01 0.132D-01 :DIRP : |BROYD|= 0.293D-05 |PRATT|= 0.881D-04 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.112D-04 |PRATT|= 0.421D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071526 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.529 0.000 0.000 -117.529 partial forces :FOR003: 3.ATOM 97.945 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.529 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.945000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19888 *10**21 V / m**2 V20 TOT/SRF= 0.17223 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09944 0.00000 0.00000 -0.09944 0.00000 0.00000 0.00000 -0.09944 0.00000 0.00000 -0.09944 0.00000 0.00000 0.00000 0.19888 0.00000 0.00000 0.19888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73422 *10**21 V / m**2 V20 TOT/SRF= -1.50188 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86711 0.00000 0.00000 0.86711 0.00000 0.00000 0.00000 0.86711 0.00000 0.00000 0.86711 0.00000 0.00000 0.00000 -1.73422 0.00000 0.00000 -1.73422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51304 *10**21 V / m**2 V20 TOT/SRF= -0.44431 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25652 0.00000 0.00000 0.25652 0.00000 0.00000 0.00000 0.25652 0.00000 0.00000 0.25652 0.00000 0.00000 0.00000 -0.51304 0.00000 0.00000 -0.51304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.472 0.000 0.000 -543.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.684 0.000 0.000 -156.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274954E-01 :DEN : DENSITY INTEGRALS = -6269.140276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970150 -3.5970150 -3.5918118 -3.5918118 -3.5868166 :EIG00006: -3.5856820 -3.4738793 -3.4735981 -2.2207330 -2.2206180 :EIG00011: -2.2200242 -2.2200029 -2.2199819 -2.2199819 -2.2198917 :EIG00016: -2.2198917 -2.2189969 -2.2189587 -1.4116819 -1.4116819 :EIG00021: -1.4104467 -1.4100944 -1.4100944 -1.4088035 -0.5270230 :EIG00026: -0.4353759 -0.0143099 0.0532512 0.0978673 0.0978673 :EIG00031: 0.1388230 0.1766284 0.1766284 0.2460372 0.2479426 :EIG00036: 0.2869916 0.3136213 0.3136213 0.3300668 0.4281317 :EIG00041: 0.4752725 0.5164055 0.5164055 0.6301272 0.6611736 :EIG00046: 0.7265842 0.7983152 0.7983152 0.8242986 0.9734766 :EIG00051: 1.0542341 1.1097735 1.1259915 1.1259915 1.1567144 :EIG00056: 1.1567144 1.2009941 1.2391405 1.2898103 1.4046441 :EIG00061: 1.4046441 1.4630407 1.4630407 1.4714309 1.5008170 :EIG00066: 1.5787782 1.5994155 1.6441830 1.6441830 1.7027851 :EIG00071: 1.7306010 1.8856776 1.9289737 1.9375055 1.9375055 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158890 0.212274 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188345 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286998 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92232019 :BAN00038: 38 0.238606 0.315860 1.89214055 :BAN00039: 39 0.268355 0.406348 0.10469058 :BAN00040: 40 0.268551 0.429882 0.08083730 :BAN00041: 41 0.351758 0.512976 0.00000000 :BAN00042: 42 0.351758 0.516405 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538888 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288105 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735360 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489755 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984156878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479605 Ry :2S 001: 2S -59.416052526 Ry :2PP001: 2P* -51.118330223 Ry :2P 001: 2P -50.200901805 Ry :3S 001: 3S -6.085326805 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.941 0.000 0.000 425.941 :1S 002: 1S -860.325518736 Ry :2S 002: 2S -108.457637220 Ry :2PP002: 2P* -96.814228299 Ry :2P 002: 2P -94.126938738 Ry :3S 002: 3S -13.214233366 Ry :3PP002: 3P* -9.303174045 Ry :3P 002: 3P -8.934113358 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.741 0.000 0.000 58.741 :1S 003: 1S -75.266013376 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837974 0.000000 14883.123248 14888.961222 :RTO002: 2 39.081864 0.000000 34991.584954 35030.666818 :RTO003: 3 50.244287 0.000000 823.004765 873.249051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071526 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0003644 for atom 1 spin 1) 0.0001882 :BIG check (qbig,qrms,qtot) 0.121D-03 0.161D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001055 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001649 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9986 Expected 0.0132 Next 0.0139 All 0.9986 :INFO : Bounds 0.507D-01 0.200D+00 0.719D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.671 RED 0.999 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.507D-01 0.139D-01 :DIRP : |BROYD|= 0.227D-04 |PRATT|= 0.887D-04 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.401D-04 |PRATT|= 0.422D-03 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.531 0.000 0.000 -117.531 partial forces :FOR003: 3.ATOM 97.943 0.000 0.000 -97.943 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.531 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.943 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.531000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.943000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19919 *10**21 V / m**2 V20 TOT/SRF= 0.17250 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09959 0.00000 0.00000 -0.09959 0.00000 0.00000 0.00000 -0.09959 0.00000 0.00000 -0.09959 0.00000 0.00000 0.00000 0.19919 0.00000 0.00000 0.19919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73395 *10**21 V / m**2 V20 TOT/SRF= -1.50164 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86697 0.00000 0.00000 0.86697 0.00000 0.00000 0.00000 0.86697 0.00000 0.00000 0.86697 0.00000 0.00000 0.00000 -1.73395 0.00000 0.00000 -1.73395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51301 *10**21 V / m**2 V20 TOT/SRF= -0.44428 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25651 0.00000 0.00000 0.25651 0.00000 0.00000 0.00000 0.25651 0.00000 0.00000 0.25651 0.00000 0.00000 0.00000 -0.51301 0.00000 0.00000 -0.51301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.458 0.000 0.000 -543.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.688 0.000 0.000 -156.688 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907345E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274949E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274949E-01 :DEN : DENSITY INTEGRALS = -6269.140332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970131 -3.5970131 -3.5918099 -3.5918099 -3.5868153 :EIG00006: -3.5856808 -3.4738801 -3.4735990 -2.2207329 -2.2206179 :EIG00011: -2.2200241 -2.2200028 -2.2199819 -2.2199819 -2.2198917 :EIG00016: -2.2198917 -2.2189970 -2.2189588 -1.4116828 -1.4116828 :EIG00021: -1.4104476 -1.4100953 -1.4100953 -1.4088045 -0.5270230 :EIG00026: -0.4353760 -0.0143100 0.0532520 0.0978680 0.0978680 :EIG00031: 0.1388246 0.1766289 0.1766289 0.2460380 0.2479431 :EIG00036: 0.2869934 0.3136221 0.3136221 0.3300687 0.4281316 :EIG00041: 0.4752720 0.5164058 0.5164058 0.6301276 0.6611735 :EIG00046: 0.7265837 0.7983149 0.7983149 0.8242984 0.9734757 :EIG00051: 1.0542336 1.1097731 1.1259915 1.1259915 1.1567141 :EIG00056: 1.1567141 1.2009938 1.2391402 1.2898097 1.4046438 :EIG00061: 1.4046438 1.4630403 1.4630403 1.4714301 1.5008171 :EIG00066: 1.5787781 1.5994152 1.6441824 1.6441824 1.7027845 :EIG00071: 1.7306006 1.8856772 1.9289734 1.9375052 1.9375052 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158891 0.212275 2.00000000 :BAN00034: 34 0.182683 0.247302 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189571 0.286999 2.00000000 :BAN00037: 37 0.238607 0.315424 1.92231869 :BAN00038: 38 0.238607 0.315860 1.89213811 :BAN00039: 39 0.268356 0.406348 0.10468975 :BAN00040: 40 0.268552 0.429882 0.08083700 :BAN00041: 41 0.351759 0.512976 0.00000000 :BAN00042: 42 0.351759 0.516406 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538888 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.287947 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735370 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984131243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492478400 Ry :2S 001: 2S -59.416050828 Ry :2PP001: 2P* -51.118328586 Ry :2P 001: 2P -50.200900163 Ry :3S 001: 3S -6.085325067 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.931 0.000 0.000 425.931 :1S 002: 1S -860.325518850 Ry :2S 002: 2S -108.457637341 Ry :2PP002: 2P* -96.814228425 Ry :2P 002: 2P -94.126938864 Ry :3S 002: 3S -13.214233302 Ry :3PP002: 3P* -9.303173981 Ry :3P 002: 3P -8.934113291 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.742 0.000 0.000 58.742 :1S 003: 1S -75.266014375 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837970 0.000000 14883.123252 14888.961221 :RTO002: 2 39.081859 0.000000 34991.584960 35030.666819 :RTO003: 3 50.244299 0.000000 823.004773 873.249072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DIS : CHARGE DISTANCE ( 0.0003687 for atom 1 spin 1) 0.0001904 :BIG check (qbig,qrms,qtot) 0.123D-03 0.162D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0001053 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001647 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9984 Expected 0.0139 Next 0.0124 All 0.9986 :INFO : Bounds 0.508D-01 0.200D+00 0.807D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.700 RED 0.998 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.508D-01 0.124D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.894D-04 ANGLE= 95.0 DEGREES :DIRB : |BROYD|= 0.352D-04 |PRATT|= 0.422D-03 ANGLE= 92.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478180 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.527 0.000 0.000 -117.527 partial forces :FOR003: 3.ATOM 97.946 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.527 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.946 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.946000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.19873 *10**21 V / m**2 V20 TOT/SRF= 0.17211 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09937 0.00000 0.00000 -0.09937 0.00000 0.00000 0.00000 -0.09937 0.00000 0.00000 -0.09937 0.00000 0.00000 0.00000 0.19873 0.00000 0.00000 0.19873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73437 *10**21 V / m**2 V20 TOT/SRF= -1.50201 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86719 0.00000 0.00000 0.86719 0.00000 0.00000 0.00000 0.86719 0.00000 0.00000 0.86719 0.00000 0.00000 0.00000 -1.73437 0.00000 0.00000 -1.73437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51306 *10**21 V / m**2 V20 TOT/SRF= -0.44432 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 -0.51306 0.00000 0.00000 -0.51306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.461 0.000 0.000 -543.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.686 0.000 0.000 -156.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274951E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274951E-01 :DEN : DENSITY INTEGRALS = -6269.140265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970146 -3.5970146 -3.5918114 -3.5918114 -3.5868161 :EIG00006: -3.5856815 -3.4738797 -3.4735985 -2.2207332 -2.2206182 :EIG00011: -2.2200244 -2.2200031 -2.2199821 -2.2199821 -2.2198919 :EIG00016: -2.2198919 -2.2189971 -2.2189589 -1.4116823 -1.4116823 :EIG00021: -1.4104471 -1.4100948 -1.4100948 -1.4088039 -0.5270232 :EIG00026: -0.4353761 -0.0143101 0.0532513 0.0978675 0.0978675 :EIG00031: 0.1388233 0.1766285 0.1766285 0.2460375 0.2479428 :EIG00036: 0.2869919 0.3136215 0.3136215 0.3300672 0.4281315 :EIG00041: 0.4752722 0.5164055 0.5164055 0.6301272 0.6611736 :EIG00046: 0.7265840 0.7983149 0.7983149 0.8242984 0.9734765 :EIG00051: 1.0542338 1.1097733 1.1259914 1.1259914 1.1567141 :EIG00056: 1.1567141 1.2009938 1.2391403 1.2898097 1.4046438 :EIG00061: 1.4046438 1.4630404 1.4630404 1.4714308 1.5008169 :EIG00066: 1.5787779 1.5994152 1.6441827 1.6441827 1.7027849 :EIG00071: 1.7306007 1.8856774 1.9289734 1.9375052 1.9375052 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136501 2.00000000 :BAN00031: 31 0.107440 0.179231 2.00000000 :BAN00032: 32 0.126285 0.179231 2.00000000 :BAN00033: 33 0.158890 0.212274 2.00000000 :BAN00034: 34 0.182682 0.247301 2.00000000 :BAN00035: 35 0.188346 0.284186 2.00000000 :BAN00036: 36 0.189570 0.286998 2.00000000 :BAN00037: 37 0.238606 0.315423 1.92231955 :BAN00038: 38 0.238606 0.315860 1.89213972 :BAN00039: 39 0.268355 0.406348 0.10469039 :BAN00040: 40 0.268551 0.429882 0.08083749 :BAN00041: 41 0.351758 0.512976 0.00000000 :BAN00042: 42 0.351758 0.516405 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538888 0.751369 0.00000000 :BAN00045: 45 0.615262 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2592 1.2032 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.288122 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735360 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489758 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984158023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479621 Ry :2S 001: 2S -59.416052320 Ry :2PP001: 2P* -51.118330048 Ry :2P 001: 2P -50.200901627 Ry :3S 001: 3S -6.085326340 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.934 0.000 0.000 425.934 :1S 002: 1S -860.325519205 Ry :2S 002: 2S -108.457637632 Ry :2PP002: 2P* -96.814228726 Ry :2P 002: 2P -94.126939163 Ry :3S 002: 3S -13.214233542 Ry :3PP002: 3P* -9.303174221 Ry :3P 002: 3P -8.934113531 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.741 0.000 0.000 58.741 :1S 003: 1S -75.266013790 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837972 0.000000 14883.123235 14888.961206 :RTO002: 2 39.081864 0.000000 34991.584949 35030.666813 :RTO003: 3 50.244292 0.000000 823.004772 873.249064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001322 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0003674 for atom 1 spin 1) 0.0001893 :BIG check (qbig,qrms,qtot) 0.122D-03 0.162D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001054 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001646 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0003 Expected 0.0124 Next 0.2222 All 0.9997 :INFO : Bounds 0.508D-01 0.200D+00 0.450D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.135 RED 1.000 PRED 0.012 NEXT 0.222 :INFO : DMIXM and Projections 0.508D-01 0.222D+00 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.100D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.788D-02 |PRATT|= 0.424D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5796202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480419 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.527 0.000 0.000 -117.527 partial forces :FOR003: 3.ATOM 97.945 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.527 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.945000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.19994 *10**21 V / m**2 V20 TOT/SRF= 0.17315 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09997 0.00000 0.00000 -0.09997 0.00000 0.00000 0.00000 -0.09997 0.00000 0.00000 -0.09997 0.00000 0.00000 0.00000 0.19994 0.00000 0.00000 0.19994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10471E+00 :EFG002: EFG = -1.75656 *10**21 V / m**2 V20 TOT/SRF= -1.52122 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87828 0.00000 0.00000 0.87828 0.00000 0.00000 0.00000 0.87828 0.00000 0.00000 0.87828 0.00000 0.00000 0.00000 -1.75656 0.00000 0.00000 -1.75656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51441 *10**21 V / m**2 V20 TOT/SRF= -0.44549 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25720 0.00000 0.00000 0.25720 0.00000 0.00000 0.00000 0.25720 0.00000 0.00000 0.25720 0.00000 0.00000 0.00000 -0.51441 0.00000 0.00000 -0.51441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.941 0.000 0.000 -542.941 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.542 0.000 0.000 -156.542 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274171E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274171E-01 :DEN : DENSITY INTEGRALS = -6269.139772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41196 -0.39356 v5,v5c,v5x -1.31587 -0.56174 -0.75413 :VZERY:v0,v0c,v0x -0.65296 0.00000 -0.65296 v5,v5c,v5x -0.65296 0.00000 -0.65296 :VZERX:v0,v0c,v0x 0.03474 0.63644 -0.60171 v5,v5c,v5x 0.03474 0.63644 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969829 -3.5969829 -3.5917793 -3.5917793 -3.5869017 :EIG00006: -3.5857671 -3.4738723 -3.4735912 -2.2207284 -2.2206134 :EIG00011: -2.2200191 -2.2199978 -2.2199725 -2.2199725 -2.2198823 :EIG00016: -2.2198823 -2.2189861 -2.2189479 -1.4116750 -1.4116750 :EIG00021: -1.4104425 -1.4100875 -1.4100875 -1.4087993 -0.5270631 :EIG00026: -0.4354032 -0.0143463 0.0532302 0.0978216 0.0978216 :EIG00031: 0.1388324 0.1765868 0.1765868 0.2459634 0.2478876 :EIG00036: 0.2870130 0.3135776 0.3135776 0.3301053 0.4281151 :EIG00041: 0.4752526 0.5163809 0.5163809 0.6300998 0.6611267 :EIG00046: 0.7265240 0.7982896 0.7982896 0.8242581 0.9734773 :EIG00051: 1.0542141 1.1097539 1.1259361 1.1259361 1.1566913 :EIG00056: 1.1566913 1.2009693 1.2390991 1.2897954 1.4046194 :EIG00061: 1.4046194 1.4629912 1.4629912 1.4714109 1.5007473 :EIG00066: 1.5787553 1.5993510 1.6441713 1.6441713 1.7027610 :EIG00071: 1.7305686 1.8856336 1.9289386 1.9374765 1.9374765 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136472 2.00000000 :BAN00031: 31 0.107402 0.179192 2.00000000 :BAN00032: 32 0.126254 0.179192 2.00000000 :BAN00033: 33 0.158877 0.212265 2.00000000 :BAN00034: 34 0.182641 0.247231 2.00000000 :BAN00035: 35 0.188284 0.284132 2.00000000 :BAN00036: 36 0.189522 0.287019 2.00000000 :BAN00037: 37 0.238554 0.315379 1.92238201 :BAN00038: 38 0.238554 0.315815 1.89213776 :BAN00039: 39 0.268314 0.406321 0.10468459 :BAN00040: 40 0.268510 0.429867 0.08079564 :BAN00041: 41 0.351746 0.512952 0.00000000 :BAN00042: 42 0.351746 0.516381 0.00000000 :BAN00043: 43 0.515052 0.681149 0.00000000 :BAN00044: 44 0.538882 0.751332 0.00000000 :BAN00045: 45 0.615235 0.784048 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3382 1.2589 1.2029 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0992 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.253333 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736626 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489784 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984901453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.81482438 = 26.1195374628 sum_i Sigma_oo(i)*n(i)/2= 81.5784305364 *n/2= 81.5625064049 :EORB -0.69789644648 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492461562 Ry :2S 001: 2S -59.416013094 Ry :2PP001: 2P* -51.118292658 Ry :2P 001: 2P -50.200864111 Ry :3S 001: 3S -6.085328842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.609 0.000 0.000 425.609 :1S 002: 1S -860.325549236 Ry :2S 002: 2S -108.457664659 Ry :2PP002: 2P* -96.814257395 Ry :2P 002: 2P -94.126967588 Ry :3S 002: 3S -13.214223694 Ry :3PP002: 3P* -9.303164486 Ry :3P 002: 3P -8.934103224 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.609 0.000 0.000 58.609 :1S 003: 1S -75.266012752 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838407 0.000000 14883.119990 14888.958396 :RTO002: 2 39.080926 0.000000 34991.584238 35030.665164 :RTO003: 3 50.244169 0.000000 823.005820 873.249989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1066986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5796202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480419 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0003743 for atom 1 spin 1) 0.0001830 :BIG check (qbig,qrms,qtot) 0.125D-03 0.164D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00325 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000771 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.6192 Expected 0.2222 Next 0.7996 All 0.4861 :INFO : Bounds 0.102D+00 0.200D+00 0.125D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.006 RED 0.619 PRED 0.222 NEXT 0.800 :INFO : DMIXM and Projections 0.102D+00 0.800D+00 :DIRP : |BROYD|= 0.664D-03 |PRATT|= 0.143D-03 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.412D-03 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5798845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.332 0.000 0.000 -117.332 partial forces :FOR003: 3.ATOM 97.933 0.000 0.000 -97.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.332 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.933000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.19474 *10**21 V / m**2 V20 TOT/SRF= 0.16865 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09737 0.00000 0.00000 -0.09737 0.00000 0.00000 0.00000 -0.09737 0.00000 0.00000 -0.09737 0.00000 0.00000 0.00000 0.19474 0.00000 0.00000 0.19474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.76160 *10**21 V / m**2 V20 TOT/SRF= -1.52559 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.88080 0.00000 0.00000 0.88080 0.00000 0.00000 0.00000 0.88080 0.00000 0.00000 0.88080 0.00000 0.00000 0.00000 -1.76160 0.00000 0.00000 -1.76160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51490 *10**21 V / m**2 V20 TOT/SRF= -0.44592 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25745 0.00000 0.00000 0.25745 0.00000 0.00000 0.00000 0.25745 0.00000 0.00000 0.25745 0.00000 0.00000 0.00000 -0.51490 0.00000 0.00000 -0.51490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.327 0.000 0.000 -543.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.501 0.000 0.000 -156.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4174248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274397E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274397E-01 :DEN : DENSITY INTEGRALS = -6269.138369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41198 -0.39355 v5,v5c,v5x -1.31594 -0.56180 -0.75414 :VZERY:v0,v0c,v0x -0.65297 0.00000 -0.65297 v5,v5c,v5x -0.65297 0.00000 -0.65297 :VZERX:v0,v0c,v0x 0.03475 0.63646 -0.60171 v5,v5c,v5x 0.03475 0.63646 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970431 -3.5970431 -3.5918398 -3.5918398 -3.5869508 :EIG00006: -3.5858163 -3.4738594 -3.4735783 -2.2207138 -2.2205988 :EIG00011: -2.2200046 -2.2199833 -2.2199559 -2.2199559 -2.2198657 :EIG00016: -2.2198657 -2.2189684 -2.2189302 -1.4116629 -1.4116629 :EIG00021: -1.4104276 -1.4100754 -1.4100754 -1.4087844 -0.5270553 :EIG00026: -0.4353940 -0.0143425 0.0532131 0.0978026 0.0978026 :EIG00031: 0.1387899 0.1765764 0.1765764 0.2459329 0.2478658 :EIG00036: 0.2869609 0.3135532 0.3135532 0.3300497 0.4281180 :EIG00041: 0.4752669 0.5163701 0.5163701 0.6300913 0.6611305 :EIG00046: 0.7265395 0.7982998 0.7982998 0.8242677 0.9734962 :EIG00051: 1.0542257 1.1097666 1.1259435 1.1259435 1.1567012 :EIG00056: 1.1567012 1.2009775 1.2391127 1.2898062 1.4046277 :EIG00061: 1.4046277 1.4630030 1.4630030 1.4714296 1.5007529 :EIG00066: 1.5787555 1.5993636 1.6441850 1.6441850 1.7027752 :EIG00071: 1.7305807 1.8856475 1.9289507 1.9374864 1.9374864 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136469 2.00000000 :BAN00031: 31 0.107384 0.179200 2.00000000 :BAN00032: 32 0.126233 0.179200 2.00000000 :BAN00033: 33 0.158848 0.212223 2.00000000 :BAN00034: 34 0.182611 0.247198 2.00000000 :BAN00035: 35 0.188264 0.284113 2.00000000 :BAN00036: 36 0.189489 0.286967 2.00000000 :BAN00037: 37 0.238519 0.315355 1.92239223 :BAN00038: 38 0.238519 0.315791 1.89215780 :BAN00039: 39 0.268271 0.406306 0.10467665 :BAN00040: 40 0.268467 0.429865 0.08077333 :BAN00041: 41 0.351705 0.512941 0.00000000 :BAN00042: 42 0.351705 0.516370 0.00000000 :BAN00043: 43 0.515065 0.681167 0.00000000 :BAN00044: 44 0.538895 0.751342 0.00000000 :BAN00045: 45 0.615234 0.784050 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2158 0.0277 2.1323 4.3182 0.0000 1.3392 1.2589 1.2024 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3868 0.0990 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.217903 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.748699 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986638754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492545188 Ry :2S 001: 2S -59.416099791 Ry :2PP001: 2P* -51.118379379 Ry :2P 001: 2P -50.200950819 Ry :3S 001: 3S -6.085388382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.882 0.000 0.000 425.882 :1S 002: 1S -860.325507428 Ry :2S 002: 2S -108.457627594 Ry :2PP002: 2P* -96.814219161 Ry :2P 002: 2P -94.126929491 Ry :3S 002: 3S -13.214207056 Ry :3PP002: 3P* -9.303147983 Ry :3P 002: 3P -8.934087102 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.589 0.000 0.000 58.589 :1S 003: 1S -75.265999173 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838119 0.000000 14883.120332 14888.958451 :RTO002: 2 39.079034 0.000000 34991.583683 35030.662718 :RTO003: 3 50.243885 0.000000 823.005570 873.249455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5798845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002205 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002972 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001055 :DIS : CHARGE DISTANCE ( 0.0002972 for atom 2 spin 1) 0.0002077 :BIG check (qbig,qrms,qtot) 0.991D-04 0.157D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00380 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000749 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9697 Expected 0.7996 Next 0.5373 All 0.9710 :INFO : Bounds 0.105D+00 0.200D+00 0.186D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 0.970 PRED 0.800 NEXT 0.537 :INFO : DMIXM and Projections 0.105D+00 0.537D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.139D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.410D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5800421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.445 0.000 0.000 -117.445 partial forces :FOR003: 3.ATOM 97.912 0.000 0.000 -97.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.445 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.912 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.912000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.19630 *10**21 V / m**2 V20 TOT/SRF= 0.17000 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09815 0.00000 0.00000 -0.09815 0.00000 0.00000 0.00000 -0.09815 0.00000 0.00000 -0.09815 0.00000 0.00000 0.00000 0.19630 0.00000 0.00000 0.19630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.75450 *10**21 V / m**2 V20 TOT/SRF= -1.51944 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87725 0.00000 0.00000 0.87725 0.00000 0.00000 0.00000 0.87725 0.00000 0.00000 0.87725 0.00000 0.00000 0.00000 -1.75450 0.00000 0.00000 -1.75450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51422 *10**21 V / m**2 V20 TOT/SRF= -0.44533 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25711 0.00000 0.00000 0.25711 0.00000 0.00000 0.00000 0.25711 0.00000 0.00000 0.25711 0.00000 0.00000 0.00000 -0.51422 0.00000 0.00000 -0.51422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.308 0.000 0.000 -543.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.572 0.000 0.000 -156.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4175871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274561E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274561E-01 :DEN : DENSITY INTEGRALS = -6269.138700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41196 -0.39354 v5,v5c,v5x -1.31594 -0.56178 -0.75416 :VZERY:v0,v0c,v0x -0.65297 0.00000 -0.65297 v5,v5c,v5x -0.65297 0.00000 -0.65297 :VZERX:v0,v0c,v0x 0.03477 0.63648 -0.60170 v5,v5c,v5x 0.03477 0.63648 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970305 -3.5970305 -3.5918273 -3.5918273 -3.5869083 :EIG00006: -3.5857738 -3.4738665 -3.4735854 -2.2207262 -2.2206112 :EIG00011: -2.2200171 -2.2199958 -2.2199701 -2.2199701 -2.2198799 :EIG00016: -2.2198799 -2.2189833 -2.2189451 -1.4116697 -1.4116697 :EIG00021: -1.4104347 -1.4100822 -1.4100822 -1.4087915 -0.5270464 :EIG00026: -0.4353903 -0.0143328 0.0532266 0.0978236 0.0978236 :EIG00031: 0.1388044 0.1765929 0.1765929 0.2459656 0.2478897 :EIG00036: 0.2869739 0.3135758 0.3135758 0.3300598 0.4281215 :EIG00041: 0.4752675 0.5163805 0.5163805 0.6301029 0.6611434 :EIG00046: 0.7265518 0.7983042 0.7983042 0.8242766 0.9734898 :EIG00051: 1.0542277 1.1097674 1.1259590 1.1259590 1.1567046 :EIG00056: 1.1567046 1.2009821 1.2391206 1.2898057 1.4046321 :EIG00061: 1.4046321 1.4630145 1.4630145 1.4714288 1.5007735 :EIG00066: 1.5787632 1.5993792 1.6441841 1.6441841 1.7027778 :EIG00071: 1.7305860 1.8856568 1.9289574 1.9374921 1.9374921 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136478 2.00000000 :BAN00031: 31 0.107403 0.179209 2.00000000 :BAN00032: 32 0.126250 0.179209 2.00000000 :BAN00033: 33 0.158862 0.212242 2.00000000 :BAN00034: 34 0.182635 0.247231 2.00000000 :BAN00035: 35 0.188291 0.284135 2.00000000 :BAN00036: 36 0.189515 0.286980 2.00000000 :BAN00037: 37 0.238547 0.315377 1.92237014 :BAN00038: 38 0.238547 0.315814 1.89215010 :BAN00039: 39 0.268299 0.406319 0.10468430 :BAN00040: 40 0.268496 0.429870 0.08079547 :BAN00041: 41 0.351724 0.512952 0.00000000 :BAN00042: 42 0.351724 0.516381 0.00000000 :BAN00043: 43 0.515067 0.681163 0.00000000 :BAN00044: 44 0.538892 0.751350 0.00000000 :BAN00045: 45 0.615243 0.784062 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1323 4.3182 0.0000 1.3392 1.2590 1.2025 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.227159 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.748493 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491081 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986299507 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518962 Ry :2S 001: 2S -59.416080756 Ry :2PP001: 2P* -51.118359559 Ry :2P 001: 2P -50.200931061 Ry :3S 001: 3S -6.085366405 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.857 0.000 0.000 425.857 :1S 002: 1S -860.325519925 Ry :2S 002: 2S -108.457638908 Ry :2PP002: 2P* -96.814230445 Ry :2P 002: 2P -94.126940793 Ry :3S 002: 3S -13.214221715 Ry :3PP002: 3P* -9.303162527 Ry :3P 002: 3P -8.934101663 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.638 0.000 0.000 58.638 :1S 003: 1S -75.266004801 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837953 0.000000 14883.121215 14888.959168 :RTO002: 2 39.079418 0.000000 34991.584140 35030.663558 :RTO003: 3 50.243996 0.000000 823.005328 873.249323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5800421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001916 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000677 :DIS : CHARGE DISTANCE ( 0.0001916 for atom 2 spin 1) 0.0001472 :BIG check (qbig,qrms,qtot) 0.639D-04 0.111D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00387 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000497 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.6955 Expected 0.5373 Next 0.8067 All 0.6708 :INFO : Bounds 0.156D+00 0.200D+00 0.124D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 0.695 PRED 0.537 NEXT 0.807 :INFO : DMIXM and Projections 0.124D+00 0.807D+00 :DIRP : |BROYD|= 0.442D-04 |PRATT|= 0.115D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.641D-04 |PRATT|= 0.325D-03 ANGLE= 78.9 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5800489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479257 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.451 0.000 0.000 -117.451 partial forces :FOR003: 3.ATOM 97.934 0.000 0.000 -97.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.451 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.934000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.19713 *10**21 V / m**2 V20 TOT/SRF= 0.17072 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09857 0.00000 0.00000 -0.09857 0.00000 0.00000 0.00000 -0.09857 0.00000 0.00000 -0.09857 0.00000 0.00000 0.00000 0.19713 0.00000 0.00000 0.19713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.75375 *10**21 V / m**2 V20 TOT/SRF= -1.51879 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87687 0.00000 0.00000 0.87687 0.00000 0.00000 0.00000 0.87687 0.00000 0.00000 0.87687 0.00000 0.00000 0.00000 -1.75375 0.00000 0.00000 -1.75375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51410 *10**21 V / m**2 V20 TOT/SRF= -0.44522 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25705 0.00000 0.00000 0.25705 0.00000 0.00000 0.00000 0.25705 0.00000 0.00000 0.25705 0.00000 0.00000 0.00000 -0.51410 0.00000 0.00000 -0.51410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.322 0.000 0.000 -543.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.577 0.000 0.000 -156.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902227E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274562E-01 :DEN : DENSITY INTEGRALS = -6269.138645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41196 -0.39354 v5,v5c,v5x -1.31594 -0.56178 -0.75416 :VZERY:v0,v0c,v0x -0.65297 0.00000 -0.65297 v5,v5c,v5x -0.65297 0.00000 -0.65297 :VZERX:v0,v0c,v0x 0.03477 0.63648 -0.60170 v5,v5c,v5x 0.03477 0.63648 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970304 -3.5970304 -3.5918272 -3.5918272 -3.5869087 :EIG00006: -3.5857742 -3.4738667 -3.4735855 -2.2207268 -2.2206118 :EIG00011: -2.2200177 -2.2199963 -2.2199709 -2.2199709 -2.2198807 :EIG00016: -2.2198807 -2.2189842 -2.2189460 -1.4116697 -1.4116697 :EIG00021: -1.4104350 -1.4100822 -1.4100822 -1.4087919 -0.5270464 :EIG00026: -0.4353905 -0.0143327 0.0532269 0.0978235 0.0978235 :EIG00031: 0.1388048 0.1765928 0.1765928 0.2459651 0.2478892 :EIG00036: 0.2869742 0.3135757 0.3135757 0.3300601 0.4281214 :EIG00041: 0.4752672 0.5163804 0.5163804 0.6301030 0.6611430 :EIG00046: 0.7265514 0.7983045 0.7983045 0.8242766 0.9734884 :EIG00051: 1.0542274 1.1097669 1.1259592 1.1259592 1.1567048 :EIG00056: 1.1567048 1.2009822 1.2391206 1.2898062 1.4046321 :EIG00061: 1.4046321 1.4630147 1.4630147 1.4714276 1.5007738 :EIG00066: 1.5787636 1.5993793 1.6441839 1.6441839 1.7027771 :EIG00071: 1.7305859 1.8856567 1.9289576 1.9374924 1.9374924 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136478 2.00000000 :BAN00031: 31 0.107402 0.179210 2.00000000 :BAN00032: 32 0.126251 0.179210 2.00000000 :BAN00033: 33 0.158862 0.212243 2.00000000 :BAN00034: 34 0.182635 0.247230 2.00000000 :BAN00035: 35 0.188291 0.284135 2.00000000 :BAN00036: 36 0.189515 0.286980 2.00000000 :BAN00037: 37 0.238547 0.315377 1.92237026 :BAN00038: 38 0.238547 0.315814 1.89214980 :BAN00039: 39 0.268299 0.406319 0.10468474 :BAN00040: 40 0.268495 0.429870 0.08079520 :BAN00041: 41 0.351724 0.512951 0.00000000 :BAN00042: 42 0.351724 0.516380 0.00000000 :BAN00043: 43 0.515067 0.681163 0.00000000 :BAN00044: 44 0.538892 0.751350 0.00000000 :BAN00045: 45 0.615243 0.784062 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1323 4.3182 0.0000 1.3392 1.2590 1.2025 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.227027 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.748529 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491068 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986317446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492519618 Ry :2S 001: 2S -59.416081312 Ry :2PP001: 2P* -51.118360139 Ry :2P 001: 2P -50.200931638 Ry :3S 001: 3S -6.085366510 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.860 0.000 0.000 425.860 :1S 002: 1S -860.325520457 Ry :2S 002: 2S -108.457639497 Ry :2PP002: 2P* -96.814231017 Ry :2P 002: 2P -94.126941369 Ry :3S 002: 3S -13.214222487 Ry :3PP002: 3P* -9.303163291 Ry :3P 002: 3P -8.934102426 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.642 0.000 0.000 58.642 :1S 003: 1S -75.266005028 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837951 0.000000 14883.121289 14888.959240 :RTO002: 2 39.079428 0.000000 34991.584179 35030.663606 :RTO003: 3 50.243997 0.000000 823.005320 873.249317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5800489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479257 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001901 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000664 :DIS : CHARGE DISTANCE ( 0.0001901 for atom 2 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.634D-04 0.111D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00386 DISTAN 0.0000537 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000495 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9882 Expected 0.8067 Next 0.7079 All 0.9947 :INFO : Bounds 0.125D+00 0.200D+00 0.141D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 0.988 PRED 0.807 NEXT 0.708 :INFO : DMIXM and Projections 0.125D+00 0.708D+00 :DIRP : |BROYD|= 0.589D-03 |PRATT|= 0.110D-03 ANGLE= 68.0 DEGREES :DIRB : |BROYD|= 0.896D-03 |PRATT|= 0.324D-03 ANGLE= 86.0 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5801299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548808 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.462 0.000 0.000 -117.462 partial forces :FOR003: 3.ATOM 97.935 0.000 0.000 -97.935 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.462 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.935 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.462000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.935000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20866 *10**21 V / m**2 V20 TOT/SRF= 0.18071 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10433 0.00000 0.00000 -0.10433 0.00000 0.00000 0.00000 -0.10433 0.00000 0.00000 -0.10433 0.00000 0.00000 0.00000 0.20866 0.00000 0.00000 0.20866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.74344 *10**21 V / m**2 V20 TOT/SRF= -1.50986 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87172 0.00000 0.00000 0.87172 0.00000 0.00000 0.00000 0.87172 0.00000 0.00000 0.87172 0.00000 0.00000 0.00000 -1.74344 0.00000 0.00000 -1.74344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51241 *10**21 V / m**2 V20 TOT/SRF= -0.44376 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25620 0.00000 0.00000 0.25620 0.00000 0.00000 0.00000 0.25620 0.00000 0.00000 0.25620 0.00000 0.00000 0.00000 -0.51241 0.00000 0.00000 -0.51241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.616 0.000 0.000 -543.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.613 0.000 0.000 -156.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274549E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274549E-01 :DEN : DENSITY INTEGRALS = -6269.137985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41195 -0.39353 v5,v5c,v5x -1.31595 -0.56177 -0.75417 :VZERY:v0,v0c,v0x -0.65297 0.00000 -0.65297 v5,v5c,v5x -0.65297 0.00000 -0.65297 :VZERX:v0,v0c,v0x 0.03479 0.63649 -0.60170 v5,v5c,v5x 0.03479 0.63649 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970322 -3.5970322 -3.5918290 -3.5918290 -3.5869189 :EIG00006: -3.5857844 -3.4738655 -3.4735844 -2.2207321 -2.2206171 :EIG00011: -2.2200229 -2.2200015 -2.2199793 -2.2199793 -2.2198890 :EIG00016: -2.2198890 -2.2189941 -2.2189560 -1.4116670 -1.4116670 :EIG00021: -1.4104368 -1.4100795 -1.4100795 -1.4087937 -0.5270486 :EIG00026: -0.4353935 -0.0143331 0.0532277 0.0978186 0.0978186 :EIG00031: 0.1388062 0.1765894 0.1765894 0.2459547 0.2478809 :EIG00036: 0.2869742 0.3135718 0.3135718 0.3300604 0.4281192 :EIG00041: 0.4752628 0.5163773 0.5163773 0.6301020 0.6611352 :EIG00046: 0.7265454 0.7983085 0.7983085 0.8242755 0.9734692 :EIG00051: 1.0542230 1.1097605 1.1259594 1.1259594 1.1567072 :EIG00056: 1.1567072 1.2009843 1.2391209 1.2898161 1.4046337 :EIG00061: 1.4046337 1.4630168 1.4630168 1.4714104 1.5007743 :EIG00066: 1.5787685 1.5993785 1.6441821 1.6441821 1.7027672 :EIG00071: 1.7305840 1.8856541 1.9289600 1.9374967 1.9374967 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136476 2.00000000 :BAN00031: 31 0.107399 0.179211 2.00000000 :BAN00032: 32 0.126248 0.179211 2.00000000 :BAN00033: 33 0.158859 0.212241 2.00000000 :BAN00034: 34 0.182632 0.247220 2.00000000 :BAN00035: 35 0.188288 0.284126 2.00000000 :BAN00036: 36 0.189510 0.286980 2.00000000 :BAN00037: 37 0.238541 0.315373 1.92237454 :BAN00038: 38 0.238541 0.315810 1.89214843 :BAN00039: 39 0.268293 0.406314 0.10468813 :BAN00040: 40 0.268489 0.429868 0.08078889 :BAN00041: 41 0.351720 0.512949 0.00000000 :BAN00042: 42 0.351720 0.516377 0.00000000 :BAN00043: 43 0.515063 0.681155 0.00000000 :BAN00044: 44 0.538886 0.751350 0.00000000 :BAN00045: 45 0.615244 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1323 4.3182 0.0000 1.3392 1.2589 1.2025 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.224900 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.749274 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986586350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492528583 Ry :2S 001: 2S -59.416088928 Ry :2PP001: 2P* -51.118368018 Ry :2P 001: 2P -50.200939489 Ry :3S 001: 3S -6.085371102 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.957 0.000 0.000 425.957 :1S 002: 1S -860.325524427 Ry :2S 002: 2S -108.457644572 Ry :2PP002: 2P* -96.814235822 Ry :2P 002: 2P -94.126946237 Ry :3S 002: 3S -13.214230432 Ry :3PP002: 3P* -9.303171142 Ry :3P 002: 3P -8.934110281 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.266004810 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837962 0.000000 14883.122210 14888.960172 :RTO002: 2 39.079530 0.000000 34991.584665 35030.664194 :RTO003: 3 50.243978 0.000000 823.005220 873.249197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5801299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548808 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0001920 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.640D-04 0.111D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00366 DISTAN 0.0000531 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000514 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 1.0138 Expected 0.7079 Next 0.6952 All 1.0325 :INFO : Bounds 0.121D+00 0.200D+00 0.144D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 1.014 PRED 0.708 NEXT 0.695 :INFO : DMIXM and Projections 0.121D+00 0.695D+00 :DIRP : |BROYD|= 0.274D-04 |PRATT|= 0.103D-03 ANGLE= 139.5 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.323D-03 ANGLE= 148.5 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5801089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.659 0.000 0.000 -117.659 partial forces :FOR003: 3.ATOM 97.920 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.659 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.920000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20859 *10**21 V / m**2 V20 TOT/SRF= 0.18064 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10429 0.00000 0.00000 -0.10429 0.00000 0.00000 0.00000 -0.10429 0.00000 0.00000 -0.10429 0.00000 0.00000 0.00000 0.20859 0.00000 0.00000 0.20859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.74355 *10**21 V / m**2 V20 TOT/SRF= -1.50996 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87178 0.00000 0.00000 0.87178 0.00000 0.00000 0.00000 0.87178 0.00000 0.00000 0.87178 0.00000 0.00000 0.00000 -1.74355 0.00000 0.00000 -1.74355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51244 *10**21 V / m**2 V20 TOT/SRF= -0.44379 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25622 0.00000 0.00000 0.25622 0.00000 0.00000 0.00000 0.25622 0.00000 0.00000 0.25622 0.00000 0.00000 0.00000 -0.51244 0.00000 0.00000 -0.51244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.650 0.000 0.000 -543.650 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.598 0.000 0.000 -156.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904031E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274529E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274529E-01 :DEN : DENSITY INTEGRALS = -6269.138149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41196 -0.39353 v5,v5c,v5x -1.31595 -0.56178 -0.75417 :VZERY:v0,v0c,v0x -0.65297 0.00000 -0.65297 v5,v5c,v5x -0.65297 0.00000 -0.65297 :VZERX:v0,v0c,v0x 0.03479 0.63649 -0.60170 v5,v5c,v5x 0.03479 0.63649 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970315 -3.5970315 -3.5918283 -3.5918283 -3.5869194 :EIG00006: -3.5857849 -3.4738643 -3.4735832 -2.2207304 -2.2206154 :EIG00011: -2.2200211 -2.2199998 -2.2199776 -2.2199776 -2.2198873 :EIG00016: -2.2198873 -2.2189924 -2.2189542 -1.4116658 -1.4116658 :EIG00021: -1.4104357 -1.4100783 -1.4100783 -1.4087926 -0.5270498 :EIG00026: -0.4353940 -0.0143339 0.0532264 0.0978175 0.0978175 :EIG00031: 0.1388053 0.1765882 0.1765882 0.2459537 0.2478805 :EIG00036: 0.2869741 0.3135707 0.3135707 0.3300605 0.4281191 :EIG00041: 0.4752627 0.5163774 0.5163774 0.6301012 0.6611343 :EIG00046: 0.7265444 0.7983081 0.7983081 0.8242746 0.9734693 :EIG00051: 1.0542227 1.1097606 1.1259573 1.1259573 1.1567070 :EIG00056: 1.1567070 1.2009841 1.2391200 1.2898170 1.4046337 :EIG00061: 1.4046337 1.4630157 1.4630157 1.4714103 1.5007717 :EIG00066: 1.5787680 1.5993768 1.6441822 1.6441822 1.7027668 :EIG00071: 1.7305836 1.8856526 1.9289593 1.9374961 1.9374961 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136475 2.00000000 :BAN00031: 31 0.107398 0.179209 2.00000000 :BAN00032: 32 0.126247 0.179209 2.00000000 :BAN00033: 33 0.158858 0.212240 2.00000000 :BAN00034: 34 0.182631 0.247219 2.00000000 :BAN00035: 35 0.188286 0.284125 2.00000000 :BAN00036: 36 0.189509 0.286980 2.00000000 :BAN00037: 37 0.238540 0.315372 1.92237468 :BAN00038: 38 0.238540 0.315809 1.89214786 :BAN00039: 39 0.268292 0.406314 0.10468535 :BAN00040: 40 0.268488 0.429867 0.08078722 :BAN00041: 41 0.351720 0.512949 0.00000000 :BAN00042: 42 0.351720 0.516377 0.00000000 :BAN00043: 43 0.515062 0.681155 0.00000000 :BAN00044: 44 0.538887 0.751349 0.00000000 :BAN00045: 45 0.615244 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1323 4.3182 0.0000 1.3392 1.2589 1.2025 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0617 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.224489 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.749285 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490855 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986554937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492525358 Ry :2S 001: 2S -59.416085461 Ry :2PP001: 2P* -51.118364528 Ry :2P 001: 2P -50.200936002 Ry :3S 001: 3S -6.085370580 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.976 0.000 0.000 425.976 :1S 002: 1S -860.325522989 Ry :2S 002: 2S -108.457643190 Ry :2PP002: 2P* -96.814234457 Ry :2P 002: 2P -94.126944869 Ry :3S 002: 3S -13.214228586 Ry :3PP002: 3P* -9.303169312 Ry :3P 002: 3P -8.934108449 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.688 0.000 0.000 58.688 :1S 003: 1S -75.266003515 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837987 0.000000 14883.122100 14888.960087 :RTO002: 2 39.079492 0.000000 34991.584635 35030.664127 :RTO003: 3 50.243961 0.000000 823.005241 873.249202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5801089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000569 :DIS : CHARGE DISTANCE ( 0.0002078 for atom 1 spin 1) 0.0001529 :BIG check (qbig,qrms,qtot) 0.693D-04 0.118D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00364 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000542 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 1.0438 Expected 0.6952 Next 0.3807 All 1.0532 :INFO : Bounds 0.115D+00 0.200D+00 0.263D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 3.467 RED 1.044 PRED 0.695 NEXT 0.381 :INFO : DMIXM and Projections 0.115D+00 0.381D+00 :DIRP : |BROYD|= 0.711D-03 |PRATT|= 0.984D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.322D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.674 0.000 0.000 -117.674 partial forces :FOR003: 3.ATOM 97.910 0.000 0.000 -97.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.674 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.910000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30684E+00 :EFG001: EFG = 0.19737 *10**21 V / m**2 V20 TOT/SRF= 0.17092 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09868 0.00000 0.00000 -0.09868 0.00000 0.00000 0.00000 -0.09868 0.00000 0.00000 -0.09868 0.00000 0.00000 0.00000 0.19737 0.00000 0.00000 0.19737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75170 *10**21 V / m**2 V20 TOT/SRF= -1.51702 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87585 0.00000 0.00000 0.87585 0.00000 0.00000 0.00000 0.87585 0.00000 0.00000 0.87585 0.00000 0.00000 0.00000 -1.75170 0.00000 0.00000 -1.75170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51334 *10**21 V / m**2 V20 TOT/SRF= -0.44457 -0.02429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25667 0.00000 0.00000 0.25667 0.00000 0.00000 0.00000 0.25667 0.00000 0.00000 0.25667 0.00000 0.00000 0.00000 -0.51334 0.00000 0.00000 -0.51334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.858 0.000 0.000 -542.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.834 0.000 0.000 -156.834 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274974E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274974E-01 :DEN : DENSITY INTEGRALS = -6269.136057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41190 -0.39351 v5,v5c,v5x -1.31594 -0.56174 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970365 -3.5970365 -3.5918336 -3.5918336 -3.5868747 :EIG00006: -3.5857402 -3.4738888 -3.4736077 -2.2207648 -2.2206499 :EIG00011: -2.2200557 -2.2200343 -2.2200087 -2.2200087 -2.2199184 :EIG00016: -2.2199184 -2.2190221 -2.2189839 -1.4116917 -1.4116917 :EIG00021: -1.4104558 -1.4101042 -1.4101042 -1.4088126 -0.5270240 :EIG00026: -0.4353835 -0.0143145 0.0532519 0.0978522 0.0978522 :EIG00031: 0.1388251 0.1766186 0.1766186 0.2459976 0.2479085 :EIG00036: 0.2869783 0.3136044 0.3136044 0.3300611 0.4281240 :EIG00041: 0.4752696 0.5163841 0.5163841 0.6301198 0.6611634 :EIG00046: 0.7265717 0.7983127 0.7983127 0.8242948 0.9734857 :EIG00051: 1.0542320 1.1097668 1.1259992 1.1259992 1.1567094 :EIG00056: 1.1567094 1.2009869 1.2391388 1.2897913 1.4046340 :EIG00061: 1.4046340 1.4630373 1.4630373 1.4714288 1.5008242 :EIG00066: 1.5787741 1.5994125 1.6441823 1.6441823 1.7027851 :EIG00071: 1.7305955 1.8856834 1.9289721 1.9375044 1.9375044 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083876 0.136493 2.00000000 :BAN00031: 31 0.107428 0.179234 2.00000000 :BAN00032: 32 0.126276 0.179234 2.00000000 :BAN00033: 33 0.158882 0.212264 2.00000000 :BAN00034: 34 0.182670 0.247262 2.00000000 :BAN00035: 35 0.188335 0.284152 2.00000000 :BAN00036: 36 0.189544 0.286984 2.00000000 :BAN00037: 37 0.238575 0.315407 1.92233782 :BAN00038: 38 0.238575 0.315843 1.89213211 :BAN00039: 39 0.268326 0.406328 0.10471583 :BAN00040: 40 0.268522 0.429873 0.08082566 :BAN00041: 41 0.351737 0.512955 0.00000000 :BAN00042: 42 0.351737 0.516384 0.00000000 :BAN00043: 43 0.515071 0.681156 0.00000000 :BAN00044: 44 0.538883 0.751367 0.00000000 :BAN00045: 45 0.615249 0.784085 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3391 1.2591 1.2026 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.239725 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747707 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986729175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492550378 Ry :2S 001: 2S -59.416123414 Ry :2PP001: 2P* -51.118401693 Ry :2P 001: 2P -50.200973215 Ry :3S 001: 3S -6.085363749 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.581 0.000 0.000 425.581 :1S 002: 1S -860.325554909 Ry :2S 002: 2S -108.457671789 Ry :2PP002: 2P* -96.814263137 Ry :2P 002: 2P -94.126973527 Ry :3S 002: 3S -13.214262981 Ry :3PP002: 3P* -9.303203488 Ry :3P 002: 3P -8.934142649 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.743 0.000 0.000 58.743 :1S 003: 1S -75.266026225 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837460 0.000000 14883.123384 14888.960844 :RTO002: 2 39.080295 0.000000 34991.584877 35030.665172 :RTO003: 3 50.244302 0.000000 823.004874 873.249175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0001110 for atom 1 spin 1) 0.0000498 :BIG check (qbig,qrms,qtot) 0.370D-04 0.468D-04 0.498D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000233 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000256 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.4493 Expected 0.3807 Next 0.5908 All 0.4682 :INFO : Bounds 0.229D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 0.449 PRED 0.381 NEXT 0.591 :INFO : DMIXM and Projections 0.169D+00 0.591D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.608D-04 ANGLE= 44.6 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.222D-03 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.277 0.000 0.000 -117.277 partial forces :FOR003: 3.ATOM 98.091 0.000 0.000 -98.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.277 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.277000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.091000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30685E+00 :EFG001: EFG = 0.19672 *10**21 V / m**2 V20 TOT/SRF= 0.17036 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09836 0.00000 0.00000 -0.09836 0.00000 0.00000 0.00000 -0.09836 0.00000 0.00000 -0.09836 0.00000 0.00000 0.00000 0.19672 0.00000 0.00000 0.19672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75298 *10**21 V / m**2 V20 TOT/SRF= -1.51812 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87649 0.00000 0.00000 0.87649 0.00000 0.00000 0.00000 0.87649 0.00000 0.00000 0.87649 0.00000 0.00000 0.00000 -1.75298 0.00000 0.00000 -1.75298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51321 *10**21 V / m**2 V20 TOT/SRF= -0.44445 -0.02429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 -0.51321 0.00000 0.00000 -0.51321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.079 0.000 0.000 -543.079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.802 0.000 0.000 -156.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275032E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275032E-01 :DEN : DENSITY INTEGRALS = -6269.136264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56175 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31595 -0.56175 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60171 v5,v5c,v5x 0.03482 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970412 -3.5970412 -3.5918383 -3.5918383 -3.5868680 :EIG00006: -3.5857335 -3.4738872 -3.4736061 -2.2207645 -2.2206495 :EIG00011: -2.2200554 -2.2200340 -2.2200079 -2.2200079 -2.2199177 :EIG00016: -2.2199177 -2.2190211 -2.2189829 -1.4116900 -1.4116900 :EIG00021: -1.4104542 -1.4101025 -1.4101025 -1.4088111 -0.5270241 :EIG00026: -0.4353833 -0.0143128 0.0532496 0.0978533 0.0978533 :EIG00031: 0.1388207 0.1766191 0.1766191 0.2460013 0.2479122 :EIG00036: 0.2869726 0.3136055 0.3136055 0.3300558 0.4281248 :EIG00041: 0.4752710 0.5163854 0.5163854 0.6301183 0.6611654 :EIG00046: 0.7265739 0.7983146 0.7983146 0.8242960 0.9734863 :EIG00051: 1.0542324 1.1097684 1.1259997 1.1259997 1.1567111 :EIG00056: 1.1567111 1.2009883 1.2391400 1.2897949 1.4046365 :EIG00061: 1.4046365 1.4630389 1.4630389 1.4714298 1.5008239 :EIG00066: 1.5787756 1.5994138 1.6441838 1.6441838 1.7027862 :EIG00071: 1.7305968 1.8856836 1.9289737 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136493 2.00000000 :BAN00031: 31 0.107428 0.179234 2.00000000 :BAN00032: 32 0.126276 0.179234 2.00000000 :BAN00033: 33 0.158881 0.212262 2.00000000 :BAN00034: 34 0.182670 0.247266 2.00000000 :BAN00035: 35 0.188336 0.284156 2.00000000 :BAN00036: 36 0.189546 0.286979 2.00000000 :BAN00037: 37 0.238577 0.315408 1.92233008 :BAN00038: 38 0.238577 0.315844 1.89212918 :BAN00039: 39 0.268327 0.406328 0.10471218 :BAN00040: 40 0.268523 0.429873 0.08082856 :BAN00041: 41 0.351736 0.512956 0.00000000 :BAN00042: 42 0.351736 0.516385 0.00000000 :BAN00043: 43 0.515072 0.681158 0.00000000 :BAN00044: 44 0.538885 0.751368 0.00000000 :BAN00045: 45 0.615251 0.784085 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3391 1.2591 1.2026 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.243154 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747603 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491102 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986700181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492542730 Ry :2S 001: 2S -59.416120786 Ry :2PP001: 2P* -51.118398400 Ry :2P 001: 2P -50.200969980 Ry :3S 001: 3S -6.085364760 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.697 0.000 0.000 425.697 :1S 002: 1S -860.325551213 Ry :2S 002: 2S -108.457668192 Ry :2PP002: 2P* -96.814259452 Ry :2P 002: 2P -94.126969855 Ry :3S 002: 3S -13.214262227 Ry :3PP002: 3P* -9.303202768 Ry :3P 002: 3P -8.934141990 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.746 0.000 0.000 58.746 :1S 003: 1S -75.266022520 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837457 0.000000 14883.123461 14888.960918 :RTO002: 2 39.080350 0.000000 34991.584881 35030.665231 :RTO003: 3 50.244274 0.000000 823.004821 873.249095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0001169 for atom 1 spin 1) 0.0000527 :BIG check (qbig,qrms,qtot) 0.390D-04 0.498D-04 0.527D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000190 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000257 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.9140 Expected 0.5908 Next 0.2038 All 0.9900 :INFO : Bounds 0.171D+00 0.200D+00 0.491D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 0.914 PRED 0.591 NEXT 0.204 :INFO : DMIXM and Projections 0.171D+00 0.204D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.498D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.222D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.382 0.000 0.000 -117.382 partial forces :FOR003: 3.ATOM 98.056 0.000 0.000 -98.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.382 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.382000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.056000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.19925 *10**21 V / m**2 V20 TOT/SRF= 0.17256 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09963 0.00000 0.00000 -0.09963 0.00000 0.00000 0.00000 -0.09963 0.00000 0.00000 -0.09963 0.00000 0.00000 0.00000 0.19925 0.00000 0.00000 0.19925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75323 *10**21 V / m**2 V20 TOT/SRF= -1.51834 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87662 0.00000 0.00000 0.87662 0.00000 0.00000 0.00000 0.87662 0.00000 0.00000 0.87662 0.00000 0.00000 0.00000 -1.75323 0.00000 0.00000 -1.75323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51275 *10**21 V / m**2 V20 TOT/SRF= -0.44405 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25637 0.00000 0.00000 0.25637 0.00000 0.00000 0.00000 0.25637 0.00000 0.00000 0.25637 0.00000 0.00000 0.00000 -0.51275 0.00000 0.00000 -0.51275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.466 0.000 0.000 -543.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.719 0.000 0.000 -156.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176997E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275041E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275041E-01 :DEN : DENSITY INTEGRALS = -6269.137453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41191 -0.39350 v5,v5c,v5x -1.31596 -0.56176 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970367 -3.5970367 -3.5918337 -3.5918337 -3.5868589 :EIG00006: -3.5857244 -3.4738833 -3.4736022 -2.2207568 -2.2206419 :EIG00011: -2.2200477 -2.2200263 -2.2200002 -2.2200002 -2.2199100 :EIG00016: -2.2199100 -2.2190135 -2.2189753 -1.4116856 -1.4116856 :EIG00021: -1.4104513 -1.4100982 -1.4100982 -1.4088082 -0.5270275 :EIG00026: -0.4353841 -0.0143127 0.0532466 0.0978532 0.0978532 :EIG00031: 0.1388191 0.1766180 0.1766180 0.2460044 0.2479168 :EIG00036: 0.2869734 0.3136064 0.3136064 0.3300581 0.4281265 :EIG00041: 0.4752712 0.5163891 0.5163891 0.6301161 0.6611642 :EIG00046: 0.7265720 0.7983165 0.7983165 0.8242945 0.9734827 :EIG00051: 1.0542309 1.1097694 1.1259942 1.1259942 1.1567131 :EIG00056: 1.1567131 1.2009902 1.2391384 1.2898040 1.4046402 :EIG00061: 1.4046402 1.4630373 1.4630373 1.4714265 1.5008156 :EIG00066: 1.5787782 1.5994094 1.6441849 1.6441849 1.7027843 :EIG00071: 1.7305963 1.8856783 1.9289737 1.9375071 1.9375071 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136491 2.00000000 :BAN00031: 31 0.107428 0.179232 2.00000000 :BAN00032: 32 0.126275 0.179232 2.00000000 :BAN00033: 33 0.158880 0.212263 2.00000000 :BAN00034: 34 0.182669 0.247269 2.00000000 :BAN00035: 35 0.188334 0.284160 2.00000000 :BAN00036: 36 0.189547 0.286979 2.00000000 :BAN00037: 37 0.238580 0.315408 1.92232443 :BAN00038: 38 0.238580 0.315845 1.89212448 :BAN00039: 39 0.268331 0.406331 0.10470298 :BAN00040: 40 0.268527 0.429875 0.08082818 :BAN00041: 41 0.351739 0.512960 0.00000000 :BAN00042: 42 0.351739 0.516389 0.00000000 :BAN00043: 43 0.515072 0.681159 0.00000000 :BAN00044: 44 0.538888 0.751367 0.00000000 :BAN00045: 45 0.615254 0.784083 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3391 1.2591 1.2026 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.244573 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747742 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491033 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986416960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492513056 Ry :2S 001: 2S -59.416096344 Ry :2PP001: 2P* -51.118373037 Ry :2P 001: 2P -50.200944702 Ry :3S 001: 3S -6.085357663 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.890 0.000 0.000 425.890 :1S 002: 1S -860.325540571 Ry :2S 002: 2S -108.457657923 Ry :2PP002: 2P* -96.814249122 Ry :2P 002: 2P -94.126959541 Ry :3S 002: 3S -13.214253969 Ry :3PP002: 3P* -9.303194601 Ry :3P 002: 3P -8.934133893 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.266016646 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837536 0.000000 14883.123284 14888.960821 :RTO002: 2 39.080280 0.000000 34991.584884 35030.665164 :RTO003: 3 50.244218 0.000000 823.004815 873.249033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000218 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000500 for atom 1 spin 1) 0.0000245 :BIG check (qbig,qrms,qtot) 0.167D-04 0.223D-04 0.245D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000102 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000118 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.4981 Expected 0.2038 Next 0.2609 All 0.4623 :INFO : Bounds 0.342D+00 0.200D+00 0.383D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.347 RED 0.498 PRED 0.204 NEXT 0.261 :INFO : DMIXM and Projections 0.200D+00 0.261D+00 :DIRP : |BROYD|= 0.458D-04 |PRATT|= 0.308D-04 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.985D-04 |PRATT|= 0.120D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477777 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.576 0.000 0.000 -117.576 partial forces :FOR003: 3.ATOM 97.975 0.000 0.000 -97.975 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.576 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.975 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.975000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20116 *10**21 V / m**2 V20 TOT/SRF= 0.17421 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10058 0.00000 0.00000 -0.10058 0.00000 0.00000 0.00000 -0.10058 0.00000 0.00000 -0.10058 0.00000 0.00000 0.00000 0.20116 0.00000 0.00000 0.20116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75371 *10**21 V / m**2 V20 TOT/SRF= -1.51875 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87685 0.00000 0.00000 0.87685 0.00000 0.00000 0.00000 0.87685 0.00000 0.00000 0.87685 0.00000 0.00000 0.00000 -1.75371 0.00000 0.00000 -1.75371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51261 *10**21 V / m**2 V20 TOT/SRF= -0.44394 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25631 0.00000 0.00000 0.25631 0.00000 0.00000 0.00000 0.25631 0.00000 0.00000 0.25631 0.00000 0.00000 0.00000 -0.51261 0.00000 0.00000 -0.51261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.512 0.000 0.000 -543.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.705 0.000 0.000 -156.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902658E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902658E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275074E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275074E-01 :DEN : DENSITY INTEGRALS = -6269.137768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41191 -0.39350 v5,v5c,v5x -1.31596 -0.56176 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970358 -3.5970358 -3.5918328 -3.5918328 -3.5868613 :EIG00006: -3.5857268 -3.4738836 -3.4736024 -2.2207524 -2.2206375 :EIG00011: -2.2200433 -2.2200219 -2.2199956 -2.2199956 -2.2199054 :EIG00016: -2.2199054 -2.2190089 -2.2189707 -1.4116858 -1.4116858 :EIG00021: -1.4104516 -1.4100983 -1.4100983 -1.4088085 -0.5270259 :EIG00026: -0.4353822 -0.0143115 0.0532479 0.0978533 0.0978533 :EIG00031: 0.1388203 0.1766186 0.1766186 0.2460031 0.2479161 :EIG00036: 0.2869746 0.3136063 0.3136063 0.3300595 0.4281282 :EIG00041: 0.4752724 0.5163901 0.5163901 0.6301169 0.6611642 :EIG00046: 0.7265724 0.7983181 0.7983181 0.8242954 0.9734825 :EIG00051: 1.0542314 1.1097706 1.1259949 1.1259949 1.1567147 :EIG00056: 1.1567147 1.2009917 1.2391396 1.2898065 1.4046417 :EIG00061: 1.4046417 1.4630381 1.4630381 1.4714261 1.5008157 :EIG00066: 1.5787799 1.5994097 1.6441855 1.6441855 1.7027849 :EIG00071: 1.7305971 1.8856786 1.9289749 1.9375087 1.9375087 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083873 0.136493 2.00000000 :BAN00031: 31 0.107428 0.179234 2.00000000 :BAN00032: 32 0.126275 0.179234 2.00000000 :BAN00033: 33 0.158881 0.212263 2.00000000 :BAN00034: 34 0.182669 0.247268 2.00000000 :BAN00035: 35 0.188334 0.284160 2.00000000 :BAN00036: 36 0.189547 0.286981 2.00000000 :BAN00037: 37 0.238580 0.315408 1.92232713 :BAN00038: 38 0.238580 0.315845 1.89212564 :BAN00039: 39 0.268330 0.406332 0.10470365 :BAN00040: 40 0.268526 0.429877 0.08082612 :BAN00041: 41 0.351740 0.512961 0.00000000 :BAN00042: 42 0.351740 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681160 0.00000000 :BAN00044: 44 0.538889 0.751368 0.00000000 :BAN00045: 45 0.615255 0.784084 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3391 1.2591 1.2026 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.243560 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747723 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491017 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986313585 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492511992 Ry :2S 001: 2S -59.416095472 Ry :2PP001: 2P* -51.118372116 Ry :2P 001: 2P -50.200943785 Ry :3S 001: 3S -6.085357823 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.912 0.000 0.000 425.912 :1S 002: 1S -860.325534599 Ry :2S 002: 2S -108.457652114 Ry :2PP002: 2P* -96.814243274 Ry :2P 002: 2P -94.126953699 Ry :3S 002: 3S -13.214249270 Ry :3PP002: 3P* -9.303189935 Ry :3P 002: 3P -8.934129259 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.266017027 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837546 0.000000 14883.123283 14888.960829 :RTO002: 2 39.080236 0.000000 34991.584878 35030.665113 :RTO003: 3 50.244221 0.000000 823.004794 873.249015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477777 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000438 for atom 1 spin 1) 0.0000210 :BIG check (qbig,qrms,qtot) 0.146D-04 0.192D-04 0.210D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000073 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000098 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.7741 Expected 0.2609 Next 0.2295 All 0.8220 :INFO : Bounds 0.243D+00 0.200D+00 0.436D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.400 RED 0.774 PRED 0.261 NEXT 0.229 :INFO : DMIXM and Projections 0.200D+00 0.229D+00 :DIRP : |BROYD|= 0.797D-04 |PRATT|= 0.223D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.988D-04 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477915 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.600 0.000 0.000 -117.600 partial forces :FOR003: 3.ATOM 97.961 0.000 0.000 -97.961 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.600 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.961 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.600000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.961000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20480 *10**21 V / m**2 V20 TOT/SRF= 0.17736 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10240 0.00000 0.00000 -0.10240 0.00000 0.00000 0.00000 -0.10240 0.00000 0.00000 -0.10240 0.00000 0.00000 0.00000 0.20480 0.00000 0.00000 0.20480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75362 *10**21 V / m**2 V20 TOT/SRF= -1.51868 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87681 0.00000 0.00000 0.87681 0.00000 0.00000 0.00000 0.87681 0.00000 0.00000 0.87681 0.00000 0.00000 0.00000 -1.75362 0.00000 0.00000 -1.75362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51234 *10**21 V / m**2 V20 TOT/SRF= -0.44370 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51234 0.00000 0.00000 -0.51234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.648 0.000 0.000 -543.648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.662 0.000 0.000 -156.662 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275067E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275067E-01 :DEN : DENSITY INTEGRALS = -6269.138166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970344 -3.5970344 -3.5918314 -3.5918314 -3.5868696 :EIG00006: -3.5857351 -3.4738804 -3.4735993 -2.2207464 -2.2206315 :EIG00011: -2.2200372 -2.2200159 -2.2199896 -2.2199896 -2.2198994 :EIG00016: -2.2198994 -2.2190030 -2.2189648 -1.4116823 -1.4116823 :EIG00021: -1.4104490 -1.4100948 -1.4100948 -1.4088059 -0.5270274 :EIG00026: -0.4353817 -0.0143124 0.0532464 0.0978494 0.0978494 :EIG00031: 0.1388194 0.1766157 0.1766157 0.2459965 0.2479121 :EIG00036: 0.2869754 0.3136023 0.3136023 0.3300610 0.4281295 :EIG00041: 0.4752730 0.5163900 0.5163900 0.6301158 0.6611610 :EIG00046: 0.7265699 0.7983197 0.7983197 0.8242943 0.9734807 :EIG00051: 1.0542312 1.1097713 1.1259914 1.1259914 1.1567164 :EIG00056: 1.1567164 1.2009932 1.2391390 1.2898122 1.4046436 :EIG00061: 1.4046436 1.4630370 1.4630370 1.4714237 1.5008100 :EIG00066: 1.5787815 1.5994062 1.6441868 1.6441868 1.7027837 :EIG00071: 1.7305968 1.8856758 1.9289751 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212261 2.00000000 :BAN00034: 34 0.182665 0.247261 2.00000000 :BAN00035: 35 0.188328 0.284156 2.00000000 :BAN00036: 36 0.189542 0.286981 2.00000000 :BAN00037: 37 0.238575 0.315404 1.92233827 :BAN00038: 38 0.238575 0.315841 1.89213377 :BAN00039: 39 0.268325 0.406331 0.10470566 :BAN00040: 40 0.268521 0.429878 0.08082231 :BAN00041: 41 0.351738 0.512961 0.00000000 :BAN00042: 42 0.351738 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538890 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1323 4.3182 0.0000 1.3391 1.2591 1.2026 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1465 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.240637 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747898 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986229267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8378561899 = 26.1223413758 sum_i Sigma_oo(i)*n(i)/2= 81.5959116287 *n/2= 81.5986517936 :EORB -0.699824107178 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492508472 Ry :2S 001: 2S -59.416090868 Ry :2PP001: 2P* -51.118367529 Ry :2P 001: 2P -50.200939198 Ry :3S 001: 3S -6.085359156 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.977 0.000 0.000 425.977 :1S 002: 1S -860.325528936 Ry :2S 002: 2S -108.457646483 Ry :2PP002: 2P* -96.814237683 Ry :2P 002: 2P -94.126948106 Ry :3S 002: 3S -13.214242962 Ry :3PP002: 3P* -9.303183670 Ry :3P 002: 3P -8.934123001 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.740 0.000 0.000 58.740 :1S 003: 1S -75.266013888 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837610 0.000000 14883.123160 14888.960771 :RTO002: 2 39.080132 0.000000 34991.584895 35030.665027 :RTO003: 3 50.244176 0.000000 823.004801 873.248977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477915 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000089 for atom 1 spin 1) 0.0000060 :BIG check (qbig,qrms,qtot) 0.297D-05 0.505D-05 0.604D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000011 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000022 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.1960 Expected 0.2295 Next 0.5111 All 0.2261 :INFO : Bounds 0.400D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 3.506 RED 0.196 PRED 0.229 NEXT 0.511 :INFO : DMIXM and Projections 0.196D+00 0.511D+00 :DIRP : |BROYD|= 0.987D-05 |PRATT|= 0.350D-05 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.306D-04 |PRATT|= 0.219D-04 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893020 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.671 0.000 0.000 -117.671 partial forces :FOR003: 3.ATOM 97.922 0.000 0.000 -97.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.671 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.671000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.922000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20496 *10**21 V / m**2 V20 TOT/SRF= 0.17750 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10248 0.00000 0.00000 -0.10248 0.00000 0.00000 0.00000 -0.10248 0.00000 0.00000 -0.10248 0.00000 0.00000 0.00000 0.20496 0.00000 0.00000 0.20496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75377 *10**21 V / m**2 V20 TOT/SRF= -1.51881 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87689 0.00000 0.00000 0.87689 0.00000 0.00000 0.00000 0.87689 0.00000 0.00000 0.87689 0.00000 0.00000 0.00000 -1.75377 0.00000 0.00000 -1.75377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51233 *10**21 V / m**2 V20 TOT/SRF= -0.44369 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.638 0.000 0.000 -543.638 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.660 0.000 0.000 -156.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902631E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275070E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275070E-01 :DEN : DENSITY INTEGRALS = -6269.138099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970337 -3.5970337 -3.5918307 -3.5918307 -3.5868692 :EIG00006: -3.5857347 -3.4738798 -3.4735987 -2.2207480 -2.2206331 :EIG00011: -2.2200389 -2.2200175 -2.2199912 -2.2199912 -2.2199010 :EIG00016: -2.2199010 -2.2190046 -2.2189664 -1.4116818 -1.4116818 :EIG00021: -1.4104485 -1.4100943 -1.4100943 -1.4088054 -0.5270277 :EIG00026: -0.4353821 -0.0143124 0.0532467 0.0978495 0.0978495 :EIG00031: 0.1388200 0.1766158 0.1766158 0.2459968 0.2479124 :EIG00036: 0.2869760 0.3136026 0.3136026 0.3300618 0.4281295 :EIG00041: 0.4752730 0.5163900 0.5163900 0.6301160 0.6611612 :EIG00046: 0.7265700 0.7983199 0.7983199 0.8242944 0.9734810 :EIG00051: 1.0542314 1.1097713 1.1259916 1.1259916 1.1567166 :EIG00056: 1.1567166 1.2009934 1.2391390 1.2898124 1.4046437 :EIG00061: 1.4046437 1.4630372 1.4630372 1.4714239 1.5008101 :EIG00066: 1.5787818 1.5994063 1.6441871 1.6441871 1.7027840 :EIG00071: 1.7305970 1.8856760 1.9289752 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188328 0.284156 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238575 0.315405 1.92233830 :BAN00038: 38 0.238575 0.315841 1.89213358 :BAN00039: 39 0.268326 0.406331 0.10470569 :BAN00040: 40 0.268522 0.429878 0.08082244 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538890 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281049 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725632 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490743 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985394439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492507385 Ry :2S 001: 2S -59.416089766 Ry :2PP001: 2P* -51.118366418 Ry :2P 001: 2P -50.200938088 Ry :3S 001: 3S -6.085358539 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.971 0.000 0.000 425.971 :1S 002: 1S -860.325531886 Ry :2S 002: 2S -108.457649098 Ry :2PP002: 2P* -96.814240362 Ry :2P 002: 2P -94.126950775 Ry :3S 002: 3S -13.214244657 Ry :3PP002: 3P* -9.303185354 Ry :3P 002: 3P -8.934124667 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266013236 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838641 0.000000 14883.123158 14888.961799 :RTO002: 2 39.081119 0.000000 34991.584928 35030.666047 :RTO003: 3 50.244259 0.000000 823.004795 873.249054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479512 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0002655 for atom 1 spin 1) 0.0001550 :BIG check (qbig,qrms,qtot) 0.885D-04 0.126D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001059 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 59.2054 Expected 0.5111 Next 0.0164 All 48.0132 :INFO : Bounds 0.978D-01 0.200D+00 0.610D+01 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.589 RED 59.205 PRED 0.511 NEXT 0.016 :INFO : DMIXM and Projections 0.978D-01 0.164D-01 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.124D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.539D-04 |PRATT|= 0.526D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.667 0.000 0.000 -117.667 partial forces :FOR003: 3.ATOM 97.921 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.921000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20459 *10**21 V / m**2 V20 TOT/SRF= 0.17718 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10229 0.00000 0.00000 -0.10229 0.00000 0.00000 0.00000 -0.10229 0.00000 0.00000 -0.10229 0.00000 0.00000 0.00000 0.20459 0.00000 0.00000 0.20459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75333 *10**21 V / m**2 V20 TOT/SRF= -1.51843 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87667 0.00000 0.00000 0.87667 0.00000 0.00000 0.00000 0.87667 0.00000 0.00000 0.87667 0.00000 0.00000 0.00000 -1.75333 0.00000 0.00000 -1.75333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51235 *10**21 V / m**2 V20 TOT/SRF= -0.44371 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51235 0.00000 0.00000 -0.51235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.642 0.000 0.000 -543.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.663 0.000 0.000 -156.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177390E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275056E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275056E-01 :DEN : DENSITY INTEGRALS = -6269.138146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970340 -3.5970340 -3.5918310 -3.5918310 -3.5868689 :EIG00006: -3.5857344 -3.4738802 -3.4735991 -2.2207471 -2.2206321 :EIG00011: -2.2200379 -2.2200165 -2.2199904 -2.2199904 -2.2199002 :EIG00016: -2.2199002 -2.2190038 -2.2189656 -1.4116821 -1.4116821 :EIG00021: -1.4104489 -1.4100946 -1.4100946 -1.4088058 -0.5270279 :EIG00026: -0.4353822 -0.0143128 0.0532462 0.0978493 0.0978493 :EIG00031: 0.1388195 0.1766155 0.1766155 0.2459967 0.2479122 :EIG00036: 0.2869756 0.3136024 0.3136024 0.3300613 0.4281291 :EIG00041: 0.4752726 0.5163899 0.5163899 0.6301157 0.6611608 :EIG00046: 0.7265696 0.7983193 0.7983193 0.8242940 0.9734805 :EIG00051: 1.0542310 1.1097709 1.1259910 1.1259910 1.1567161 :EIG00056: 1.1567161 1.2009929 1.2391386 1.2898120 1.4046433 :EIG00061: 1.4046433 1.4630367 1.4630367 1.4714235 1.5008097 :EIG00066: 1.5787812 1.5994059 1.6441866 1.6441866 1.7027834 :EIG00071: 1.7305966 1.8856755 1.9289747 1.9375094 1.9375094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179232 2.00000000 :BAN00032: 32 0.126272 0.179232 2.00000000 :BAN00033: 33 0.158879 0.212261 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188328 0.284156 2.00000000 :BAN00036: 36 0.189542 0.286982 2.00000000 :BAN00037: 37 0.238575 0.315404 1.92233809 :BAN00038: 38 0.238575 0.315841 1.89213375 :BAN00039: 39 0.268326 0.406331 0.10470547 :BAN00040: 40 0.268522 0.429878 0.08082269 :BAN00041: 41 0.351738 0.512961 0.00000000 :BAN00042: 42 0.351738 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538890 0.751367 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281234 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725634 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490744 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985391226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492507546 Ry :2S 001: 2S -59.416089816 Ry :2PP001: 2P* -51.118366486 Ry :2P 001: 2P -50.200938155 Ry :3S 001: 3S -6.085358591 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.974 0.000 0.000 425.974 :1S 002: 1S -860.325529984 Ry :2S 002: 2S -108.457647527 Ry :2PP002: 2P* -96.814238735 Ry :2P 002: 2P -94.126949157 Ry :3S 002: 3S -13.214243714 Ry :3PP002: 3P* -9.303184417 Ry :3P 002: 3P -8.934123741 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266013710 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838645 0.000000 14883.123149 14888.961794 :RTO002: 2 39.081101 0.000000 34991.584898 35030.666000 :RTO003: 3 50.244263 0.000000 823.004807 873.249071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0002664 for atom 1 spin 1) 0.0001538 :BIG check (qbig,qrms,qtot) 0.888D-04 0.125D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000770 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001055 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.9911 Expected 0.0164 Next 0.0094 All 0.9949 :INFO : Bounds 0.983D-01 0.200D+00 0.107D+02 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 3.675 RED 0.991 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.983D-01 0.938D-02 :DIRP : |BROYD|= 0.345D-04 |PRATT|= 0.126D-03 ANGLE= 139.8 DEGREES :DIRB : |BROYD|= 0.830D-04 |PRATT|= 0.526D-03 ANGLE= 138.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.668 0.000 0.000 -117.668 partial forces :FOR003: 3.ATOM 97.924 0.000 0.000 -97.924 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.668 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.924 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.924000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20450 *10**21 V / m**2 V20 TOT/SRF= 0.17710 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10225 0.00000 0.00000 -0.10225 0.00000 0.00000 0.00000 -0.10225 0.00000 0.00000 -0.10225 0.00000 0.00000 0.00000 0.20450 0.00000 0.00000 0.20450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75402 *10**21 V / m**2 V20 TOT/SRF= -1.51903 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87701 0.00000 0.00000 0.87701 0.00000 0.00000 0.00000 0.87701 0.00000 0.00000 0.87701 0.00000 0.00000 0.00000 -1.75402 0.00000 0.00000 -1.75402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51236 *10**21 V / m**2 V20 TOT/SRF= -0.44372 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25618 0.00000 0.00000 0.25618 0.00000 0.00000 0.00000 0.25618 0.00000 0.00000 0.25618 0.00000 0.00000 0.00000 -0.51236 0.00000 0.00000 -0.51236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.628 0.000 0.000 -543.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.660 0.000 0.000 -156.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902558E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275069E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275069E-01 :DEN : DENSITY INTEGRALS = -6269.138025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970335 -3.5970335 -3.5918305 -3.5918305 -3.5868681 :EIG00006: -3.5857336 -3.4738794 -3.4735983 -2.2207497 -2.2206347 :EIG00011: -2.2200405 -2.2200192 -2.2199928 -2.2199928 -2.2199026 :EIG00016: -2.2199026 -2.2190061 -2.2189679 -1.4116814 -1.4116814 :EIG00021: -1.4104481 -1.4100939 -1.4100939 -1.4088050 -0.5270281 :EIG00026: -0.4353826 -0.0143125 0.0532465 0.0978497 0.0978497 :EIG00031: 0.1388199 0.1766157 0.1766157 0.2459975 0.2479130 :EIG00036: 0.2869760 0.3136029 0.3136029 0.3300618 0.4281293 :EIG00041: 0.4752729 0.5163900 0.5163900 0.6301159 0.6611615 :EIG00046: 0.7265701 0.7983197 0.7983197 0.8242943 0.9734815 :EIG00051: 1.0542315 1.1097712 1.1259915 1.1259915 1.1567164 :EIG00056: 1.1567164 1.2009932 1.2391388 1.2898120 1.4046436 :EIG00061: 1.4046436 1.4630372 1.4630372 1.4714243 1.5008100 :EIG00066: 1.5787818 1.5994063 1.6441873 1.6441873 1.7027842 :EIG00071: 1.7305970 1.8856760 1.9289752 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179232 2.00000000 :BAN00032: 32 0.126273 0.179232 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188329 0.284157 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238575 0.315405 1.92233767 :BAN00038: 38 0.238575 0.315841 1.89213340 :BAN00039: 39 0.268326 0.406331 0.10470563 :BAN00040: 40 0.268522 0.429878 0.08082330 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538891 0.751367 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281330 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725613 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490746 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985413596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492506568 Ry :2S 001: 2S -59.416088968 Ry :2PP001: 2P* -51.118365612 Ry :2P 001: 2P -50.200937282 Ry :3S 001: 3S -6.085358037 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.965 0.000 0.000 425.965 :1S 002: 1S -860.325534397 Ry :2S 002: 2S -108.457651403 Ry :2PP002: 2P* -96.814242709 Ry :2P 002: 2P -94.126953116 Ry :3S 002: 3S -13.214246313 Ry :3PP002: 3P* -9.303187002 Ry :3P 002: 3P -8.934126301 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.738 0.000 0.000 58.738 :1S 003: 1S -75.266012701 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838639 0.000000 14883.123149 14888.961788 :RTO002: 2 39.081141 0.000000 34991.584940 35030.666081 :RTO003: 3 50.244254 0.000000 823.004796 873.249050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0002677 for atom 1 spin 1) 0.0001568 :BIG check (qbig,qrms,qtot) 0.892D-04 0.127D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000788 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001069 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 1.0185 Expected 0.0094 Next 0.0088 All 1.0142 :INFO : Bounds 0.970D-01 0.200D+00 0.114D+02 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 1.018 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.970D-01 0.879D-02 :DIRP : |BROYD|= 0.536D-05 |PRATT|= 0.129D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.135D-04 |PRATT|= 0.527D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.663 0.000 0.000 -117.663 partial forces :FOR003: 3.ATOM 97.922 0.000 0.000 -97.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.663 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.922000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20468 *10**21 V / m**2 V20 TOT/SRF= 0.17726 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10234 0.00000 0.00000 -0.10234 0.00000 0.00000 0.00000 -0.10234 0.00000 0.00000 -0.10234 0.00000 0.00000 0.00000 0.20468 0.00000 0.00000 0.20468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75394 *10**21 V / m**2 V20 TOT/SRF= -1.51895 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87697 0.00000 0.00000 0.87697 0.00000 0.00000 0.00000 0.87697 0.00000 0.00000 0.87697 0.00000 0.00000 0.00000 -1.75394 0.00000 0.00000 -1.75394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51235 *10**21 V / m**2 V20 TOT/SRF= -0.44371 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51235 0.00000 0.00000 -0.51235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.634 0.000 0.000 -543.634 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.659 0.000 0.000 -156.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275069E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275069E-01 :DEN : DENSITY INTEGRALS = -6269.138047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970335 -3.5970335 -3.5918305 -3.5918305 -3.5868684 :EIG00006: -3.5857339 -3.4738795 -3.4735984 -2.2207493 -2.2206343 :EIG00011: -2.2200401 -2.2200188 -2.2199924 -2.2199924 -2.2199022 :EIG00016: -2.2199022 -2.2190057 -2.2189676 -1.4116815 -1.4116815 :EIG00021: -1.4104481 -1.4100940 -1.4100940 -1.4088050 -0.5270280 :EIG00026: -0.4353825 -0.0143125 0.0532465 0.0978496 0.0978496 :EIG00031: 0.1388200 0.1766157 0.1766157 0.2459973 0.2479128 :EIG00036: 0.2869760 0.3136028 0.3136028 0.3300618 0.4281293 :EIG00041: 0.4752729 0.5163900 0.5163900 0.6301159 0.6611614 :EIG00046: 0.7265701 0.7983198 0.7983198 0.8242943 0.9734813 :EIG00051: 1.0542314 1.1097712 1.1259915 1.1259915 1.1567165 :EIG00056: 1.1567165 1.2009933 1.2391388 1.2898122 1.4046437 :EIG00061: 1.4046437 1.4630372 1.4630372 1.4714242 1.5008100 :EIG00066: 1.5787818 1.5994062 1.6441873 1.6441873 1.7027842 :EIG00071: 1.7305970 1.8856760 1.9289752 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188328 0.284157 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238575 0.315405 1.92233788 :BAN00038: 38 0.238575 0.315841 1.89213348 :BAN00039: 39 0.268326 0.406331 0.10470561 :BAN00040: 40 0.268522 0.429878 0.08082303 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538891 0.751367 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281244 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725616 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490745 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985408371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492506526 Ry :2S 001: 2S -59.416088988 Ry :2PP001: 2P* -51.118365623 Ry :2P 001: 2P -50.200937295 Ry :3S 001: 3S -6.085358128 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.968 0.000 0.000 425.968 :1S 002: 1S -860.325533872 Ry :2S 002: 2S -108.457650902 Ry :2PP002: 2P* -96.814242202 Ry :2P 002: 2P -94.126952611 Ry :3S 002: 3S -13.214245921 Ry :3PP002: 3P* -9.303186611 Ry :3P 002: 3P -8.934125913 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266012744 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838639 0.000000 14883.123149 14888.961788 :RTO002: 2 39.081136 0.000000 34991.584941 35030.666077 :RTO003: 3 50.244254 0.000000 823.004795 873.249050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002670 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000517 :DIS : CHARGE DISTANCE ( 0.0002670 for atom 1 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.890D-04 0.127D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000785 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001066 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9972 Expected 0.0088 Next 0.0094 All 0.9973 :INFO : Bounds 0.972D-01 0.200D+00 0.106D+02 0.972D-01 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 0.997 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.972D-01 0.945D-02 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.132D-03 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.321D-04 |PRATT|= 0.528D-03 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477872 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.666 0.000 0.000 -117.666 partial forces :FOR003: 3.ATOM 97.920 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.666 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.666000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.920000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20506 *10**21 V / m**2 V20 TOT/SRF= 0.17759 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10253 0.00000 0.00000 -0.10253 0.00000 0.00000 0.00000 -0.10253 0.00000 0.00000 -0.10253 0.00000 0.00000 0.00000 0.20506 0.00000 0.00000 0.20506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75397 *10**21 V / m**2 V20 TOT/SRF= -1.51898 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87698 0.00000 0.00000 0.87698 0.00000 0.00000 0.00000 0.87698 0.00000 0.00000 0.87698 0.00000 0.00000 0.00000 -1.75397 0.00000 0.00000 -1.75397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51232 *10**21 V / m**2 V20 TOT/SRF= -0.44368 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 -0.51232 0.00000 0.00000 -0.51232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.643 0.000 0.000 -543.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.658 0.000 0.000 -156.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275079E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275079E-01 :DEN : DENSITY INTEGRALS = -6269.138111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970332 -3.5970332 -3.5918302 -3.5918302 -3.5868681 :EIG00006: -3.5857336 -3.4738799 -3.4735988 -2.2207486 -2.2206337 :EIG00011: -2.2200395 -2.2200181 -2.2199917 -2.2199917 -2.2199015 :EIG00016: -2.2199015 -2.2190050 -2.2189668 -1.4116818 -1.4116818 :EIG00021: -1.4104485 -1.4100944 -1.4100944 -1.4088054 -0.5270274 :EIG00026: -0.4353820 -0.0143120 0.0532471 0.0978501 0.0978501 :EIG00031: 0.1388205 0.1766162 0.1766162 0.2459977 0.2479131 :EIG00036: 0.2869765 0.3136033 0.3136033 0.3300622 0.4281297 :EIG00041: 0.4752732 0.5163903 0.5163903 0.6301163 0.6611616 :EIG00046: 0.7265704 0.7983201 0.7983201 0.8242947 0.9734811 :EIG00051: 1.0542315 1.1097715 1.1259920 1.1259920 1.1567168 :EIG00056: 1.1567168 1.2009936 1.2391392 1.2898125 1.4046440 :EIG00061: 1.4046440 1.4630375 1.4630375 1.4714241 1.5008105 :EIG00066: 1.5787822 1.5994066 1.6441873 1.6441873 1.7027843 :EIG00071: 1.7305972 1.8856763 1.9289755 1.9375102 1.9375102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107426 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158880 0.212262 2.00000000 :BAN00034: 34 0.182666 0.247263 2.00000000 :BAN00035: 35 0.188329 0.284157 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238576 0.315405 1.92233777 :BAN00038: 38 0.238576 0.315842 1.89213332 :BAN00039: 39 0.268327 0.406331 0.10470590 :BAN00040: 40 0.268523 0.429878 0.08082301 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538891 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281250 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725617 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490744 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985384022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492505727 Ry :2S 001: 2S -59.416088655 Ry :2PP001: 2P* -51.118365233 Ry :2P 001: 2P -50.200936910 Ry :3S 001: 3S -6.085357853 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.973 0.000 0.000 425.973 :1S 002: 1S -860.325532880 Ry :2S 002: 2S -108.457649886 Ry :2PP002: 2P* -96.814241181 Ry :2P 002: 2P -94.126951591 Ry :3S 002: 3S -13.214245219 Ry :3PP002: 3P* -9.303185915 Ry :3P 002: 3P -8.934125224 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.740 0.000 0.000 58.740 :1S 003: 1S -75.266013064 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838637 0.000000 14883.123158 14888.961795 :RTO002: 2 39.081134 0.000000 34991.584950 35030.666084 :RTO003: 3 50.244260 0.000000 823.004786 873.249046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777567 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548975 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477872 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0002676 for atom 1 spin 1) 0.0001572 :BIG check (qbig,qrms,qtot) 0.892D-04 0.127D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000787 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001063 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.9997 Expected 0.0094 Next 0.0116 All 0.9976 :INFO : Bounds 0.975D-01 0.200D+00 0.863D+01 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 3.877 RED 1.000 PRED 0.009 NEXT 0.012 :INFO : DMIXM and Projections 0.975D-01 0.116D-01 :DIRP : |BROYD|= 0.111D-04 |PRATT|= 0.134D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.184D-04 |PRATT|= 0.528D-03 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477872 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.670 0.000 0.000 -117.670 partial forces :FOR003: 3.ATOM 97.918 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.918000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20482 *10**21 V / m**2 V20 TOT/SRF= 0.17738 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10241 0.00000 0.00000 -0.10241 0.00000 0.00000 0.00000 -0.10241 0.00000 0.00000 -0.10241 0.00000 0.00000 0.00000 0.20482 0.00000 0.00000 0.20482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75379 *10**21 V / m**2 V20 TOT/SRF= -1.51882 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87689 0.00000 0.00000 0.87689 0.00000 0.00000 0.00000 0.87689 0.00000 0.00000 0.87689 0.00000 0.00000 0.00000 -1.75379 0.00000 0.00000 -1.75379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51232 *10**21 V / m**2 V20 TOT/SRF= -0.44369 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 0.25616 0.00000 0.00000 0.25616 0.00000 0.00000 0.00000 -0.51232 0.00000 0.00000 -0.51232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.653 0.000 0.000 -543.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.658 0.000 0.000 -156.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275071E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275071E-01 :DEN : DENSITY INTEGRALS = -6269.138042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970336 -3.5970336 -3.5918306 -3.5918306 -3.5868679 :EIG00006: -3.5857334 -3.4738794 -3.4735982 -2.2207497 -2.2206348 :EIG00011: -2.2200406 -2.2200192 -2.2199929 -2.2199929 -2.2199027 :EIG00016: -2.2199027 -2.2190062 -2.2189680 -1.4116813 -1.4116813 :EIG00021: -1.4104480 -1.4100938 -1.4100938 -1.4088049 -0.5270281 :EIG00026: -0.4353826 -0.0143124 0.0532465 0.0978497 0.0978497 :EIG00031: 0.1388199 0.1766157 0.1766157 0.2459976 0.2479130 :EIG00036: 0.2869759 0.3136029 0.3136029 0.3300617 0.4281293 :EIG00041: 0.4752729 0.5163900 0.5163900 0.6301159 0.6611614 :EIG00046: 0.7265701 0.7983199 0.7983199 0.8242944 0.9734810 :EIG00051: 1.0542314 1.1097712 1.1259915 1.1259915 1.1567165 :EIG00056: 1.1567165 1.2009933 1.2391388 1.2898124 1.4046438 :EIG00061: 1.4046438 1.4630373 1.4630373 1.4714240 1.5008101 :EIG00066: 1.5787819 1.5994063 1.6441873 1.6441873 1.7027840 :EIG00071: 1.7305970 1.8856760 1.9289753 1.9375099 1.9375099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188329 0.284157 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238576 0.315405 1.92233758 :BAN00038: 38 0.238576 0.315842 1.89213348 :BAN00039: 39 0.268326 0.406331 0.10470564 :BAN00040: 40 0.268523 0.429878 0.08082330 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538891 0.751367 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281416 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725629 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490742 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985412538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492505290 Ry :2S 001: 2S -59.416088377 Ry :2PP001: 2P* -51.118364932 Ry :2P 001: 2P -50.200936610 Ry :3S 001: 3S -6.085358005 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.978 0.000 0.000 425.978 :1S 002: 1S -860.325534455 Ry :2S 002: 2S -108.457651394 Ry :2PP002: 2P* -96.814242704 Ry :2P 002: 2P -94.126953112 Ry :3S 002: 3S -13.214246406 Ry :3PP002: 3P* -9.303187094 Ry :3P 002: 3P -8.934126395 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.740 0.000 0.000 58.740 :1S 003: 1S -75.266012330 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838639 0.000000 14883.123153 14888.961792 :RTO002: 2 39.081144 0.000000 34991.584957 35030.666101 :RTO003: 3 50.244252 0.000000 823.004789 873.249041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477872 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0002675 for atom 1 spin 1) 0.0001571 :BIG check (qbig,qrms,qtot) 0.892D-04 0.127D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000785 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001064 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9993 Expected 0.0116 Next 0.0112 All 1.0009 :INFO : Bounds 0.974D-01 0.200D+00 0.892D+01 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.999 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.974D-01 0.112D-01 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.134D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.858D-04 |PRATT|= 0.528D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.675 0.000 0.000 -117.675 partial forces :FOR003: 3.ATOM 97.918 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.675 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.918000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20521 *10**21 V / m**2 V20 TOT/SRF= 0.17772 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 0.20521 0.00000 0.00000 0.20521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75367 *10**21 V / m**2 V20 TOT/SRF= -1.51873 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87684 0.00000 0.00000 0.87684 0.00000 0.00000 0.00000 0.87684 0.00000 0.00000 0.87684 0.00000 0.00000 0.00000 -1.75367 0.00000 0.00000 -1.75367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51235 *10**21 V / m**2 V20 TOT/SRF= -0.44371 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25618 0.00000 0.00000 0.25618 0.00000 0.00000 0.00000 0.25618 0.00000 0.00000 0.25618 0.00000 0.00000 0.00000 -0.51235 0.00000 0.00000 -0.51235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.629 0.000 0.000 -543.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.659 0.000 0.000 -156.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275068E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275068E-01 :DEN : DENSITY INTEGRALS = -6269.138047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970332 -3.5970332 -3.5918302 -3.5918302 -3.5868696 :EIG00006: -3.5857351 -3.4738797 -3.4735986 -2.2207489 -2.2206339 :EIG00011: -2.2200397 -2.2200184 -2.2199921 -2.2199921 -2.2199018 :EIG00016: -2.2199018 -2.2190054 -2.2189672 -1.4116816 -1.4116816 :EIG00021: -1.4104483 -1.4100942 -1.4100942 -1.4088052 -0.5270277 :EIG00026: -0.4353822 -0.0143125 0.0532469 0.0978495 0.0978495 :EIG00031: 0.1388203 0.1766157 0.1766157 0.2459967 0.2479122 :EIG00036: 0.2869766 0.3136026 0.3136026 0.3300621 0.4281295 :EIG00041: 0.4752729 0.5163899 0.5163899 0.6301162 0.6611611 :EIG00046: 0.7265699 0.7983198 0.7983198 0.8242944 0.9734809 :EIG00051: 1.0542315 1.1097712 1.1259916 1.1259916 1.1567165 :EIG00056: 1.1567165 1.2009933 1.2391389 1.2898122 1.4046436 :EIG00061: 1.4046436 1.4630371 1.4630371 1.4714239 1.5008102 :EIG00066: 1.5787818 1.5994063 1.6441871 1.6441871 1.7027839 :EIG00071: 1.7305970 1.8856761 1.9289752 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188328 0.284156 2.00000000 :BAN00036: 36 0.189543 0.286983 2.00000000 :BAN00037: 37 0.238575 0.315405 1.92233873 :BAN00038: 38 0.238575 0.315841 1.89213373 :BAN00039: 39 0.268326 0.406331 0.10470560 :BAN00040: 40 0.268522 0.429878 0.08082194 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538890 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.280794 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725607 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490746 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985405560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492506670 Ry :2S 001: 2S -59.416089262 Ry :2PP001: 2P* -51.118365883 Ry :2P 001: 2P -50.200937556 Ry :3S 001: 3S -6.085358361 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.966 0.000 0.000 425.966 :1S 002: 1S -860.325534158 Ry :2S 002: 2S -108.457650983 Ry :2PP002: 2P* -96.814242321 Ry :2P 002: 2P -94.126952725 Ry :3S 002: 3S -13.214245547 Ry :3PP002: 3P* -9.303186237 Ry :3P 002: 3P -8.934125532 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266012792 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838640 0.000000 14883.123123 14888.961764 :RTO002: 2 39.081124 0.000000 34991.584974 35030.666097 :RTO003: 3 50.244256 0.000000 823.004791 873.249047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0002662 for atom 1 spin 1) 0.0001552 :BIG check (qbig,qrms,qtot) 0.887D-04 0.126D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000773 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001045 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9831 Expected 0.0112 Next 0.0106 All 0.9822 :INFO : Bounds 0.991D-01 0.200D+00 0.941D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 0.983 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.991D-01 0.106D-01 :DIRP : |BROYD|= 0.435D-04 |PRATT|= 0.136D-03 ANGLE= 147.1 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.528D-03 ANGLE= 154.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.663 0.000 0.000 -117.663 partial forces :FOR003: 3.ATOM 97.920 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.663 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.920000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20411 *10**21 V / m**2 V20 TOT/SRF= 0.17677 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10206 0.00000 0.00000 -0.10206 0.00000 0.00000 0.00000 -0.10206 0.00000 0.00000 -0.10206 0.00000 0.00000 0.00000 0.20411 0.00000 0.00000 0.20411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75436 *10**21 V / m**2 V20 TOT/SRF= -1.51932 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87718 0.00000 0.00000 0.87718 0.00000 0.00000 0.00000 0.87718 0.00000 0.00000 0.87718 0.00000 0.00000 0.00000 -1.75436 0.00000 0.00000 -1.75436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51239 *10**21 V / m**2 V20 TOT/SRF= -0.44374 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25620 0.00000 0.00000 0.25620 0.00000 0.00000 0.00000 0.25620 0.00000 0.00000 0.25620 0.00000 0.00000 0.00000 -0.51239 0.00000 0.00000 -0.51239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.612 0.000 0.000 -543.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.662 0.000 0.000 -156.662 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275076E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275076E-01 :DEN : DENSITY INTEGRALS = -6269.138070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970332 -3.5970332 -3.5918302 -3.5918302 -3.5868667 :EIG00006: -3.5857322 -3.4738801 -3.4735990 -2.2207494 -2.2206344 :EIG00011: -2.2200402 -2.2200188 -2.2199924 -2.2199924 -2.2199022 :EIG00016: -2.2199022 -2.2190056 -2.2189675 -1.4116821 -1.4116821 :EIG00021: -1.4104487 -1.4100947 -1.4100947 -1.4088055 -0.5270276 :EIG00026: -0.4353822 -0.0143121 0.0532469 0.0978506 0.0978506 :EIG00031: 0.1388205 0.1766164 0.1766164 0.2459987 0.2479138 :EIG00036: 0.2869763 0.3136037 0.3136037 0.3300622 0.4281295 :EIG00041: 0.4752731 0.5163904 0.5163904 0.6301162 0.6611621 :EIG00046: 0.7265706 0.7983198 0.7983198 0.8242946 0.9734819 :EIG00051: 1.0542316 1.1097714 1.1259921 1.1259921 1.1567165 :EIG00056: 1.1567165 1.2009933 1.2391391 1.2898116 1.4046437 :EIG00061: 1.4046437 1.4630374 1.4630374 1.4714248 1.5008107 :EIG00066: 1.5787819 1.5994067 1.6441872 1.6441872 1.7027846 :EIG00071: 1.7305971 1.8856763 1.9289753 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107426 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158880 0.212262 2.00000000 :BAN00034: 34 0.182666 0.247264 2.00000000 :BAN00035: 35 0.188329 0.284158 2.00000000 :BAN00036: 36 0.189544 0.286982 2.00000000 :BAN00037: 37 0.238576 0.315406 1.92233680 :BAN00038: 38 0.238576 0.315842 1.89213294 :BAN00039: 39 0.268327 0.406332 0.10470603 :BAN00040: 40 0.268523 0.429878 0.08082423 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681162 0.00000000 :BAN00044: 44 0.538891 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281658 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725601 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490754 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985390803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492506595 Ry :2S 001: 2S -59.416088961 Ry :2PP001: 2P* -51.118365618 Ry :2P 001: 2P -50.200937288 Ry :3S 001: 3S -6.085357415 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.957 0.000 0.000 425.957 :1S 002: 1S -860.325533480 Ry :2S 002: 2S -108.457650584 Ry :2PP002: 2P* -96.814241866 Ry :2P 002: 2P -94.126952276 Ry :3S 002: 3S -13.214245907 Ry :3PP002: 3P* -9.303186600 Ry :3P 002: 3P -8.934125907 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266013522 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838632 0.000000 14883.123159 14888.961791 :RTO002: 2 39.081144 0.000000 34991.584925 35030.666069 :RTO003: 3 50.244264 0.000000 823.004795 873.249059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DIS : CHARGE DISTANCE ( 0.0002716 for atom 1 spin 1) 0.0001593 :BIG check (qbig,qrms,qtot) 0.905D-04 0.129D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001079 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 1.0315 Expected 0.0106 Next 0.0092 All 1.0321 :INFO : Bounds 0.961D-01 0.200D+00 0.108D+02 0.961D-01 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 1.032 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.961D-01 0.923D-02 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.135D-03 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.889D-04 |PRATT|= 0.528D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.655 0.000 0.000 -117.655 partial forces :FOR003: 3.ATOM 97.923 0.000 0.000 -97.923 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.655 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.923 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.923000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20506 *10**21 V / m**2 V20 TOT/SRF= 0.17759 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10253 0.00000 0.00000 -0.10253 0.00000 0.00000 0.00000 -0.10253 0.00000 0.00000 -0.10253 0.00000 0.00000 0.00000 0.20506 0.00000 0.00000 0.20506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75388 *10**21 V / m**2 V20 TOT/SRF= -1.51891 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87694 0.00000 0.00000 0.87694 0.00000 0.00000 0.00000 0.87694 0.00000 0.00000 0.87694 0.00000 0.00000 0.00000 -1.75388 0.00000 0.00000 -1.75388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51233 *10**21 V / m**2 V20 TOT/SRF= -0.44369 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.639 0.000 0.000 -543.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.656 0.000 0.000 -156.656 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275071E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275071E-01 :DEN : DENSITY INTEGRALS = -6269.138115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41192 -0.39350 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970332 -3.5970332 -3.5918301 -3.5918301 -3.5868687 :EIG00006: -3.5857342 -3.4738796 -3.4735984 -2.2207484 -2.2206335 :EIG00011: -2.2200393 -2.2200179 -2.2199916 -2.2199916 -2.2199014 :EIG00016: -2.2199014 -2.2190049 -2.2189667 -1.4116815 -1.4116815 :EIG00021: -1.4104482 -1.4100940 -1.4100940 -1.4088051 -0.5270278 :EIG00026: -0.4353822 -0.0143124 0.0532467 0.0978497 0.0978497 :EIG00031: 0.1388202 0.1766158 0.1766158 0.2459972 0.2479127 :EIG00036: 0.2869764 0.3136028 0.3136028 0.3300622 0.4281296 :EIG00041: 0.4752730 0.5163902 0.5163902 0.6301161 0.6611613 :EIG00046: 0.7265700 0.7983199 0.7983199 0.8242944 0.9734810 :EIG00051: 1.0542315 1.1097714 1.1259915 1.1259915 1.1567166 :EIG00056: 1.1567166 1.2009934 1.2391389 1.2898125 1.4046438 :EIG00061: 1.4046438 1.4630372 1.4630372 1.4714240 1.5008099 :EIG00066: 1.5787820 1.5994062 1.6441872 1.6441872 1.7027841 :EIG00071: 1.7305970 1.8856759 1.9289753 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083871 0.136492 2.00000000 :BAN00031: 31 0.107425 0.179233 2.00000000 :BAN00032: 32 0.126273 0.179233 2.00000000 :BAN00033: 33 0.158879 0.212262 2.00000000 :BAN00034: 34 0.182665 0.247262 2.00000000 :BAN00035: 35 0.188328 0.284157 2.00000000 :BAN00036: 36 0.189543 0.286982 2.00000000 :BAN00037: 37 0.238575 0.315405 1.92233830 :BAN00038: 38 0.238575 0.315841 1.89213363 :BAN00039: 39 0.268326 0.406331 0.10470550 :BAN00040: 40 0.268522 0.429878 0.08082257 :BAN00041: 41 0.351739 0.512961 0.00000000 :BAN00042: 42 0.351739 0.516390 0.00000000 :BAN00043: 43 0.515074 0.681161 0.00000000 :BAN00044: 44 0.538891 0.751368 0.00000000 :BAN00045: 45 0.615256 0.784082 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3385 1.2606 1.2016 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.281052 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725619 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490744 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985387695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492505618 Ry :2S 001: 2S -59.416088268 Ry :2PP001: 2P* -51.118364871 Ry :2P 001: 2P -50.200936545 Ry :3S 001: 3S -6.085357952 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.970 0.000 0.000 425.970 :1S 002: 1S -860.325533001 Ry :2S 002: 2S -108.457650005 Ry :2PP002: 2P* -96.814241310 Ry :2P 002: 2P -94.126951718 Ry :3S 002: 3S -13.214245051 Ry :3PP002: 3P* -9.303185748 Ry :3P 002: 3P -8.934125052 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.266012793 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838643 0.000000 14883.123132 14888.961774 :RTO002: 2 39.081124 0.000000 34991.584949 35030.666073 :RTO003: 3 50.244255 0.000000 823.004792 873.249047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0002656 for atom 1 spin 1) 0.0001554 :BIG check (qbig,qrms,qtot) 0.885D-04 0.126D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000781 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001058 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.9804 Expected 0.0092 Next 0.1506 All 0.9804 :INFO : Bounds 0.980D-01 0.200D+00 0.664D+00 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 3.847 RED 0.980 PRED 0.009 NEXT 0.151 :INFO : DMIXM and Projections 0.980D-01 0.151D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.133D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.396D-02 |PRATT|= 0.528D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.669 0.000 0.000 -117.669 partial forces :FOR003: 3.ATOM 97.917 0.000 0.000 -97.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.669 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.669000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.917000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.23083 *10**21 V / m**2 V20 TOT/SRF= 0.19990 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11541 0.00000 0.00000 -0.11541 0.00000 0.00000 0.00000 -0.11541 0.00000 0.00000 -0.11541 0.00000 0.00000 0.00000 0.23083 0.00000 0.00000 0.23083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73526 *10**21 V / m**2 V20 TOT/SRF= -1.50278 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86763 0.00000 0.00000 0.86763 0.00000 0.00000 0.00000 0.86763 0.00000 0.00000 0.86763 0.00000 0.00000 0.00000 -1.73526 0.00000 0.00000 -1.73526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51106 *10**21 V / m**2 V20 TOT/SRF= -0.44259 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51106 0.00000 0.00000 -0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.241 0.000 0.000 -544.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.487 0.000 0.000 -156.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274764E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274764E-01 :DEN : DENSITY INTEGRALS = -6269.138225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41196 -0.39351 v5,v5c,v5x -1.31600 -0.56181 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970487 -3.5970487 -3.5918456 -3.5918456 -3.5869518 :EIG00006: -3.5858174 -3.4738498 -3.4735687 -2.2207287 -2.2206138 :EIG00011: -2.2200195 -2.2199982 -2.2199767 -2.2199767 -2.2198865 :EIG00016: -2.2198865 -2.2189920 -2.2189538 -1.4116506 -1.4116506 :EIG00021: -1.4104213 -1.4100631 -1.4100631 -1.4087781 -0.5270432 :EIG00026: -0.4353872 -0.0143286 0.0532292 0.0978078 0.0978078 :EIG00031: 0.1387927 0.1765841 0.1765841 0.2459330 0.2478657 :EIG00036: 0.2869657 0.3135597 0.3135597 0.3300426 0.4281258 :EIG00041: 0.4752683 0.5163744 0.5163744 0.6301072 0.6611300 :EIG00046: 0.7265500 0.7983209 0.7983209 0.8242830 0.9734558 :EIG00051: 1.0542302 1.1097658 1.1259660 1.1259660 1.1567174 :EIG00056: 1.1567174 1.2009951 1.2391309 1.2898393 1.4046446 :EIG00061: 1.4046446 1.4630291 1.4630291 1.4714025 1.5007818 :EIG00066: 1.5787778 1.5993880 1.6441892 1.6441892 1.7027647 :EIG00071: 1.7305940 1.8856628 1.9289717 1.9375089 1.9375089 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083854 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179221 2.00000000 :BAN00032: 32 0.126238 0.179221 2.00000000 :BAN00033: 33 0.158856 0.212224 2.00000000 :BAN00034: 34 0.182619 0.247198 2.00000000 :BAN00035: 35 0.188278 0.284112 2.00000000 :BAN00036: 36 0.189492 0.286972 2.00000000 :BAN00037: 37 0.238522 0.315361 1.92239452 :BAN00038: 38 0.238522 0.315798 1.89216619 :BAN00039: 39 0.268270 0.406311 0.10468048 :BAN00040: 40 0.268466 0.429872 0.08075882 :BAN00041: 41 0.351703 0.512946 0.00000000 :BAN00042: 42 0.351703 0.516374 0.00000000 :BAN00043: 43 0.515069 0.681157 0.00000000 :BAN00044: 44 0.538889 0.751360 0.00000000 :BAN00045: 45 0.615251 0.784065 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3387 1.2604 1.2015 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.259855 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848552 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.727073 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490448 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985858358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377387989 = 26.1225042051 sum_i Sigma_oo(i)*n(i)/2= 81.5969679065 *n/2= 81.5833044688 :EORB -0.697585347992 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492492165 Ry :2S 001: 2S -59.416083667 Ry :2PP001: 2P* -51.118358552 Ry :2P 001: 2P -50.200930390 Ry :3S 001: 3S -6.085393714 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.266 0.000 0.000 426.266 :1S 002: 1S -860.325529558 Ry :2S 002: 2S -108.457643901 Ry :2PP002: 2P* -96.814235912 Ry :2P 002: 2P -94.126946242 Ry :3S 002: 3S -13.214227973 Ry :3PP002: 3P* -9.303168713 Ry :3P 002: 3P -8.934107869 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.720 0.000 0.000 58.720 :1S 003: 1S -75.265978271 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839081 0.000000 14883.121905 14888.960986 :RTO002: 2 39.080541 0.000000 34991.585619 35030.666160 :RTO003: 3 50.243820 0.000000 823.004715 873.248534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0000499 for atom 2 spin 1) 0.0000285 :BIG check (qbig,qrms,qtot) 0.166D-04 0.229D-04 0.285D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00382 DISTAN 0.0000255 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000158 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.2535 Expected 0.1506 Next 0.8490 All 0.1647 :INFO : Bounds 0.200D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.618 RED 0.254 PRED 0.151 NEXT 0.849 :INFO : DMIXM and Projections 0.118D+00 0.849D+00 :DIRP : |BROYD|= 0.980D-04 |PRATT|= 0.490D-04 ANGLE= 57.3 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.104D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.975 0.000 0.000 -117.975 partial forces :FOR003: 3.ATOM 97.767 0.000 0.000 -97.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.975 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.767000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.23197 *10**21 V / m**2 V20 TOT/SRF= 0.20090 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11599 0.00000 0.00000 -0.11599 0.00000 0.00000 0.00000 -0.11599 0.00000 0.00000 -0.11599 0.00000 0.00000 0.00000 0.23197 0.00000 0.00000 0.23197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73358 *10**21 V / m**2 V20 TOT/SRF= -1.50132 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86679 0.00000 0.00000 0.86679 0.00000 0.00000 0.00000 0.86679 0.00000 0.00000 0.86679 0.00000 0.00000 0.00000 -1.73358 0.00000 0.00000 -1.73358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51104 *10**21 V / m**2 V20 TOT/SRF= -0.44257 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 -0.51104 0.00000 0.00000 -0.51104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.080 0.000 0.000 -544.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.513 0.000 0.000 -156.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908134E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274751E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274751E-01 :DEN : DENSITY INTEGRALS = -6269.138707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41196 -0.39351 v5,v5c,v5x -1.31599 -0.56181 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970409 -3.5970409 -3.5918377 -3.5918377 -3.5869501 :EIG00006: -3.5858156 -3.4738508 -3.4735697 -2.2207267 -2.2206118 :EIG00011: -2.2200175 -2.2199962 -2.2199752 -2.2199752 -2.2198850 :EIG00016: -2.2198850 -2.2189906 -2.2189524 -1.4116517 -1.4116517 :EIG00021: -1.4104223 -1.4100642 -1.4100642 -1.4087792 -0.5270416 :EIG00026: -0.4353861 -0.0143282 0.0532335 0.0978104 0.0978104 :EIG00031: 0.1387989 0.1765865 0.1765865 0.2459352 0.2478669 :EIG00036: 0.2869738 0.3135627 0.3135627 0.3300499 0.4281267 :EIG00041: 0.4752683 0.5163762 0.5163762 0.6301112 0.6611306 :EIG00046: 0.7265504 0.7983207 0.7983207 0.8242841 0.9734552 :EIG00051: 1.0542312 1.1097657 1.1259678 1.1259678 1.1567174 :EIG00056: 1.1567174 1.2009960 1.2391317 1.2898377 1.4046446 :EIG00061: 1.4046446 1.4630303 1.4630303 1.4714023 1.5007848 :EIG00066: 1.5787787 1.5993895 1.6441888 1.6441888 1.7027649 :EIG00071: 1.7305945 1.8856644 1.9289718 1.9375091 1.9375091 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083857 0.136481 2.00000000 :BAN00031: 31 0.107393 0.179222 2.00000000 :BAN00032: 32 0.126242 0.179222 2.00000000 :BAN00033: 33 0.158859 0.212230 2.00000000 :BAN00034: 34 0.182623 0.247201 2.00000000 :BAN00035: 35 0.188281 0.284113 2.00000000 :BAN00036: 36 0.189495 0.286980 2.00000000 :BAN00037: 37 0.238525 0.315364 1.92239646 :BAN00038: 38 0.238525 0.315801 1.89216522 :BAN00039: 39 0.268274 0.406313 0.10468090 :BAN00040: 40 0.268470 0.429874 0.08075742 :BAN00041: 41 0.351707 0.512948 0.00000000 :BAN00042: 42 0.351707 0.516376 0.00000000 :BAN00043: 43 0.515069 0.681156 0.00000000 :BAN00044: 44 0.538889 0.751361 0.00000000 :BAN00045: 45 0.615252 0.784067 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2593 1.2022 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.243453 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733335 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985299267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492481048 Ry :2S 001: 2S -59.416073186 Ry :2PP001: 2P* -51.118347924 Ry :2P 001: 2P -50.200919778 Ry :3S 001: 3S -6.085387622 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.177 0.000 0.000 426.177 :1S 002: 1S -860.325525789 Ry :2S 002: 2S -108.457640871 Ry :2PP002: 2P* -96.814232754 Ry :2P 002: 2P -94.126943100 Ry :3S 002: 3S -13.214226233 Ry :3PP002: 3P* -9.303166976 Ry :3P 002: 3P -8.934106152 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.265981201 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838907 0.000000 14883.121827 14888.960734 :RTO002: 2 39.080836 0.000000 34991.585570 35030.666406 :RTO003: 3 50.243860 0.000000 823.004717 873.248576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0001748 for atom 1 spin 1) 0.0000967 :BIG check (qbig,qrms,qtot) 0.583D-04 0.815D-04 0.967D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00383 DISTAN 0.0000493 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000717 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 3.4840 Expected 0.8490 Next 0.1769 All 4.0977 :INFO : Bounds 0.589D-01 0.200D+00 0.565D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 3.484 PRED 0.849 NEXT 0.177 :INFO : DMIXM and Projections 0.589D-01 0.177D+00 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.476D-04 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.213D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.903 0.000 0.000 -117.903 partial forces :FOR003: 3.ATOM 97.791 0.000 0.000 -97.791 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.791 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.791000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.23108 *10**21 V / m**2 V20 TOT/SRF= 0.20012 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11554 0.00000 0.00000 -0.11554 0.00000 0.00000 0.00000 -0.11554 0.00000 0.00000 -0.11554 0.00000 0.00000 0.00000 0.23108 0.00000 0.00000 0.23108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73445 *10**21 V / m**2 V20 TOT/SRF= -1.50208 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86723 0.00000 0.00000 0.86723 0.00000 0.00000 0.00000 0.86723 0.00000 0.00000 0.86723 0.00000 0.00000 0.00000 -1.73445 0.00000 0.00000 -1.73445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51106 *10**21 V / m**2 V20 TOT/SRF= -0.44259 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51106 0.00000 0.00000 -0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.178 0.000 0.000 -544.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.497 0.000 0.000 -156.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274755E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274755E-01 :DEN : DENSITY INTEGRALS = -6269.138419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41196 -0.39351 v5,v5c,v5x -1.31600 -0.56181 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970473 -3.5970473 -3.5918441 -3.5918441 -3.5869530 :EIG00006: -3.5858185 -3.4738496 -3.4735684 -2.2207269 -2.2206120 :EIG00011: -2.2200177 -2.2199964 -2.2199752 -2.2199752 -2.2198849 :EIG00016: -2.2198849 -2.2189905 -2.2189523 -1.4116503 -1.4116503 :EIG00021: -1.4104211 -1.4100629 -1.4100629 -1.4087779 -0.5270428 :EIG00026: -0.4353867 -0.0143288 0.0532299 0.0978078 0.0978078 :EIG00031: 0.1387935 0.1765843 0.1765843 0.2459324 0.2478651 :EIG00036: 0.2869673 0.3135597 0.3135597 0.3300438 0.4281260 :EIG00041: 0.4752685 0.5163747 0.5163747 0.6301082 0.6611299 :EIG00046: 0.7265502 0.7983209 0.7983209 0.8242834 0.9734559 :EIG00051: 1.0542308 1.1097659 1.1259663 1.1259663 1.1567176 :EIG00056: 1.1567176 1.2009956 1.2391313 1.2898391 1.4046447 :EIG00061: 1.4046447 1.4630296 1.4630296 1.4714027 1.5007824 :EIG00066: 1.5787780 1.5993884 1.6441894 1.6441894 1.7027649 :EIG00071: 1.7305943 1.8856634 1.9289718 1.9375091 1.9375091 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083854 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179221 2.00000000 :BAN00032: 32 0.126239 0.179221 2.00000000 :BAN00033: 33 0.158857 0.212225 2.00000000 :BAN00034: 34 0.182619 0.247198 2.00000000 :BAN00035: 35 0.188278 0.284112 2.00000000 :BAN00036: 36 0.189492 0.286973 2.00000000 :BAN00037: 37 0.238522 0.315361 1.92239605 :BAN00038: 38 0.238522 0.315798 1.89216664 :BAN00039: 39 0.268270 0.406311 0.10468001 :BAN00040: 40 0.268466 0.429873 0.08075730 :BAN00041: 41 0.351703 0.512946 0.00000000 :BAN00042: 42 0.351703 0.516375 0.00000000 :BAN00043: 43 0.515069 0.681157 0.00000000 :BAN00044: 44 0.538890 0.751360 0.00000000 :BAN00045: 45 0.615251 0.784065 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2594 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244464 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733313 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490061 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985417121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492489384 Ry :2S 001: 2S -59.416081026 Ry :2PP001: 2P* -51.118355862 Ry :2P 001: 2P -50.200927706 Ry :3S 001: 3S -6.085393025 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.231 0.000 0.000 426.231 :1S 002: 1S -860.325525935 Ry :2S 002: 2S -108.457640961 Ry :2PP002: 2P* -96.814232854 Ry :2P 002: 2P -94.126943199 Ry :3S 002: 3S -13.214226267 Ry :3PP002: 3P* -9.303167014 Ry :3P 002: 3P -8.934106190 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.720 0.000 0.000 58.720 :1S 003: 1S -75.265979202 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838919 0.000000 14883.121884 14888.960802 :RTO002: 2 39.080829 0.000000 34991.585562 35030.666391 :RTO003: 3 50.243837 0.000000 823.004720 873.248556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0001717 for atom 1 spin 1) 0.0000922 :BIG check (qbig,qrms,qtot) 0.572D-04 0.787D-04 0.922D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00383 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000667 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9447 Expected 0.1769 Next 0.1876 All 0.9322 :INFO : Bounds 0.632D-01 0.200D+00 0.533D+00 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.635 RED 0.945 PRED 0.177 NEXT 0.188 :INFO : DMIXM and Projections 0.632D-01 0.188D+00 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.490D-04 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.772D-04 |PRATT|= 0.213D-03 ANGLE= 148.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478823 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.947 0.000 0.000 -117.947 partial forces :FOR003: 3.ATOM 97.777 0.000 0.000 -97.777 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.947 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.777 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.777000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.23136 *10**21 V / m**2 V20 TOT/SRF= 0.20036 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11568 0.00000 0.00000 -0.11568 0.00000 0.00000 0.00000 -0.11568 0.00000 0.00000 -0.11568 0.00000 0.00000 0.00000 0.23136 0.00000 0.00000 0.23136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73417 *10**21 V / m**2 V20 TOT/SRF= -1.50184 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86709 0.00000 0.00000 0.86709 0.00000 0.00000 0.00000 0.86709 0.00000 0.00000 0.86709 0.00000 0.00000 0.00000 -1.73417 0.00000 0.00000 -1.73417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51105 *10**21 V / m**2 V20 TOT/SRF= -0.44258 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51105 0.00000 0.00000 -0.51105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.150 0.000 0.000 -544.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.502 0.000 0.000 -156.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :DEN : DENSITY INTEGRALS = -6269.138468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41196 -0.39351 v5,v5c,v5x -1.31600 -0.56181 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970461 -3.5970461 -3.5918429 -3.5918429 -3.5869528 :EIG00006: -3.5858184 -3.4738499 -3.4735688 -2.2207268 -2.2206119 :EIG00011: -2.2200176 -2.2199963 -2.2199751 -2.2199751 -2.2198849 :EIG00016: -2.2198849 -2.2189904 -2.2189523 -1.4116507 -1.4116507 :EIG00021: -1.4104214 -1.4100632 -1.4100632 -1.4087782 -0.5270424 :EIG00026: -0.4353865 -0.0143287 0.0532307 0.0978082 0.0978082 :EIG00031: 0.1387946 0.1765848 0.1765848 0.2459327 0.2478653 :EIG00036: 0.2869687 0.3135602 0.3135602 0.3300450 0.4281261 :EIG00041: 0.4752685 0.5163749 0.5163749 0.6301089 0.6611300 :EIG00046: 0.7265502 0.7983209 0.7983209 0.8242836 0.9734557 :EIG00051: 1.0542309 1.1097658 1.1259667 1.1259667 1.1567175 :EIG00056: 1.1567175 1.2009957 1.2391315 1.2898387 1.4046446 :EIG00061: 1.4046446 1.4630298 1.4630298 1.4714026 1.5007831 :EIG00066: 1.5787781 1.5993888 1.6441892 1.6441892 1.7027649 :EIG00071: 1.7305944 1.8856638 1.9289718 1.9375091 1.9375091 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083855 0.136480 2.00000000 :BAN00031: 31 0.107391 0.179221 2.00000000 :BAN00032: 32 0.126239 0.179221 2.00000000 :BAN00033: 33 0.158857 0.212226 2.00000000 :BAN00034: 34 0.182620 0.247198 2.00000000 :BAN00035: 35 0.188278 0.284112 2.00000000 :BAN00036: 36 0.189492 0.286975 2.00000000 :BAN00037: 37 0.238522 0.315362 1.92239634 :BAN00038: 38 0.238522 0.315799 1.89216641 :BAN00039: 39 0.268270 0.406311 0.10468023 :BAN00040: 40 0.268467 0.429873 0.08075702 :BAN00041: 41 0.351704 0.512946 0.00000000 :BAN00042: 42 0.351704 0.516375 0.00000000 :BAN00043: 43 0.515069 0.681157 0.00000000 :BAN00044: 44 0.538889 0.751361 0.00000000 :BAN00045: 45 0.615251 0.784066 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2593 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244148 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733306 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985395877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492488201 Ry :2S 001: 2S -59.416079912 Ry :2PP001: 2P* -51.118354736 Ry :2P 001: 2P -50.200926581 Ry :3S 001: 3S -6.085392164 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.215 0.000 0.000 426.215 :1S 002: 1S -860.325525744 Ry :2S 002: 2S -108.457640804 Ry :2PP002: 2P* -96.814232690 Ry :2P 002: 2P -94.126943036 Ry :3S 002: 3S -13.214226190 Ry :3PP002: 3P* -9.303166936 Ry :3P 002: 3P -8.934106113 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.721 0.000 0.000 58.721 :1S 003: 1S -75.265979734 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838915 0.000000 14883.121878 14888.960793 :RTO002: 2 39.080829 0.000000 34991.585564 35030.666393 :RTO003: 3 50.243842 0.000000 823.004719 873.248561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775281 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478823 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0001723 for atom 1 spin 1) 0.0000930 :BIG check (qbig,qrms,qtot) 0.574D-04 0.792D-04 0.930D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00383 DISTAN 0.0000478 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000683 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.0175 Expected 0.1876 Next 0.1440 All 1.0228 :INFO : Bounds 0.618D-01 0.200D+00 0.694D+00 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.644 RED 1.017 PRED 0.188 NEXT 0.144 :INFO : DMIXM and Projections 0.618D-01 0.144D+00 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.486D-04 ANGLE= 108.2 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.213D-03 ANGLE= 154.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.935 0.000 0.000 -117.935 partial forces :FOR003: 3.ATOM 97.781 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.935 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.781000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.23305 *10**21 V / m**2 V20 TOT/SRF= 0.20183 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11652 0.00000 0.00000 -0.11652 0.00000 0.00000 0.00000 -0.11652 0.00000 0.00000 -0.11652 0.00000 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73092 *10**21 V / m**2 V20 TOT/SRF= -1.49902 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86546 0.00000 0.00000 0.86546 0.00000 0.00000 0.00000 0.86546 0.00000 0.00000 0.86546 0.00000 0.00000 0.00000 -1.73092 0.00000 0.00000 -1.73092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51128 *10**21 V / m**2 V20 TOT/SRF= -0.44278 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.461 0.000 0.000 -543.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.650 0.000 0.000 -156.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180824E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274805E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274805E-01 :DEN : DENSITY INTEGRALS = -6269.138441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41194 -0.39351 v5,v5c,v5x -1.31598 -0.56179 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970340 -3.5970340 -3.5918309 -3.5918309 -3.5869524 :EIG00006: -3.5858180 -3.4738603 -3.4735791 -2.2207287 -2.2206138 :EIG00011: -2.2200195 -2.2199981 -2.2199775 -2.2199775 -2.2198873 :EIG00016: -2.2198873 -2.2189930 -2.2189548 -1.4116617 -1.4116617 :EIG00021: -1.4104306 -1.4100742 -1.4100742 -1.4087874 -0.5270318 :EIG00026: -0.4353814 -0.0143250 0.0532472 0.0978188 0.0978188 :EIG00031: 0.1388128 0.1765952 0.1765952 0.2459394 0.2478665 :EIG00036: 0.2869868 0.3135704 0.3135704 0.3300588 0.4281275 :EIG00041: 0.4752684 0.5163764 0.5163764 0.6301219 0.6611346 :EIG00046: 0.7265549 0.7983197 0.7983197 0.8242895 0.9734551 :EIG00051: 1.0542340 1.1097644 1.1259817 1.1259817 1.1567161 :EIG00056: 1.1567161 1.2009960 1.2391373 1.2898251 1.4046412 :EIG00061: 1.4046412 1.4630363 1.4630363 1.4714034 1.5008045 :EIG00066: 1.5787788 1.5994003 1.6441858 1.6441858 1.7027668 :EIG00071: 1.7305964 1.8856751 1.9289740 1.9375102 1.9375102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083869 0.136489 2.00000000 :BAN00031: 31 0.107401 0.179230 2.00000000 :BAN00032: 32 0.126252 0.179230 2.00000000 :BAN00033: 33 0.158869 0.212240 2.00000000 :BAN00034: 34 0.182634 0.247205 2.00000000 :BAN00035: 35 0.188294 0.284113 2.00000000 :BAN00036: 36 0.189502 0.286993 2.00000000 :BAN00037: 37 0.238531 0.315373 1.92239623 :BAN00038: 38 0.238531 0.315809 1.89215966 :BAN00039: 39 0.268279 0.406316 0.10468919 :BAN00040: 40 0.268475 0.429875 0.08075493 :BAN00041: 41 0.351712 0.512948 0.00000000 :BAN00042: 42 0.351712 0.516376 0.00000000 :BAN00043: 43 0.515070 0.681152 0.00000000 :BAN00044: 44 0.538884 0.751367 0.00000000 :BAN00045: 45 0.615251 0.784075 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2593 1.2022 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.240738 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733160 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490173 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985226194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492497694 Ry :2S 001: 2S -59.416087445 Ry :2PP001: 2P* -51.118362763 Ry :2P 001: 2P -50.200934560 Ry :3S 001: 3S -6.085385144 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.852 0.000 0.000 425.852 :1S 002: 1S -860.325522349 Ry :2S 002: 2S -108.457638616 Ry :2PP002: 2P* -96.814230192 Ry :2P 002: 2P -94.126940574 Ry :3S 002: 3S -13.214228669 Ry :3PP002: 3P* -9.303169391 Ry :3P 002: 3P -8.934108630 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.745 0.000 0.000 58.745 :1S 003: 1S -75.265994779 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838759 0.000000 14883.122277 14888.961036 :RTO002: 2 39.080931 0.000000 34991.585509 35030.666440 :RTO003: 3 50.244003 0.000000 823.004703 873.248707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0002403 for atom 1 spin 1) 0.0001355 :BIG check (qbig,qrms,qtot) 0.801D-04 0.114D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00395 DISTAN 0.0000602 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000988 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 1.3560 Expected 0.1440 Next 0.1023 All 1.4371 :INFO : Bounds 0.430D-01 0.200D+00 0.977D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.677 RED 1.356 PRED 0.144 NEXT 0.102 :INFO : DMIXM and Projections 0.430D-01 0.102D+00 :DIRP : |BROYD|= 0.344D-04 |PRATT|= 0.430D-04 ANGLE= 151.2 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.214D-03 ANGLE= 164.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.609 0.000 0.000 -117.609 partial forces :FOR003: 3.ATOM 97.905 0.000 0.000 -97.905 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.609 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.905 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.609000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.905000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.23367 *10**21 V / m**2 V20 TOT/SRF= 0.20236 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11683 0.00000 0.00000 -0.11683 0.00000 0.00000 0.00000 -0.11683 0.00000 0.00000 -0.11683 0.00000 0.00000 0.00000 0.23367 0.00000 0.00000 0.23367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73061 *10**21 V / m**2 V20 TOT/SRF= -1.49875 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86531 0.00000 0.00000 0.86531 0.00000 0.00000 0.00000 0.86531 0.00000 0.00000 0.86531 0.00000 0.00000 0.00000 -1.73061 0.00000 0.00000 -1.73061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51129 *10**21 V / m**2 V20 TOT/SRF= -0.44279 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 -0.51129 0.00000 0.00000 -0.51129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.451 0.000 0.000 -543.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.657 0.000 0.000 -156.657 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908993E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908993E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274810E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274810E-01 :DEN : DENSITY INTEGRALS = -6269.138283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41193 -0.39351 v5,v5c,v5x -1.31597 -0.56178 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970328 -3.5970328 -3.5918298 -3.5918298 -3.5869524 :EIG00006: -3.5858180 -3.4738606 -3.4735795 -2.2207312 -2.2206163 :EIG00011: -2.2200220 -2.2200006 -2.2199800 -2.2199800 -2.2198898 :EIG00016: -2.2198898 -2.2189954 -2.2189572 -1.4116621 -1.4116621 :EIG00021: -1.4104308 -1.4100746 -1.4100746 -1.4087877 -0.5270315 :EIG00026: -0.4353818 -0.0143248 0.0532487 0.0978194 0.0978194 :EIG00031: 0.1388145 0.1765957 0.1765957 0.2459399 0.2478665 :EIG00036: 0.2869887 0.3135712 0.3135712 0.3300601 0.4281273 :EIG00041: 0.4752680 0.5163760 0.5163760 0.6301229 0.6611347 :EIG00046: 0.7265548 0.7983195 0.7983195 0.8242897 0.9734546 :EIG00051: 1.0542342 1.1097639 1.1259828 1.1259828 1.1567157 :EIG00056: 1.1567157 1.2009957 1.2391373 1.2898240 1.4046406 :EIG00061: 1.4046406 1.4630366 1.4630366 1.4714030 1.5008063 :EIG00066: 1.5787787 1.5994010 1.6441855 1.6441855 1.7027666 :EIG00071: 1.7305965 1.8856759 1.9289740 1.9375101 1.9375101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083870 0.136489 2.00000000 :BAN00031: 31 0.107402 0.179230 2.00000000 :BAN00032: 32 0.126253 0.179230 2.00000000 :BAN00033: 33 0.158869 0.212242 2.00000000 :BAN00034: 34 0.182636 0.247206 2.00000000 :BAN00035: 35 0.188295 0.284113 2.00000000 :BAN00036: 36 0.189503 0.286995 2.00000000 :BAN00037: 37 0.238531 0.315373 1.92239615 :BAN00038: 38 0.238531 0.315810 1.89215898 :BAN00039: 39 0.268280 0.406316 0.10469016 :BAN00040: 40 0.268476 0.429875 0.08075471 :BAN00041: 41 0.351713 0.512947 0.00000000 :BAN00042: 42 0.351713 0.516376 0.00000000 :BAN00043: 43 0.515070 0.681151 0.00000000 :BAN00044: 44 0.538883 0.751367 0.00000000 :BAN00045: 45 0.615251 0.784075 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3386 1.2593 1.2022 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.240387 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733121 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490181 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985252778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492498704 Ry :2S 001: 2S -59.416088541 Ry :2PP001: 2P* -51.118363879 Ry :2P 001: 2P -50.200935674 Ry :3S 001: 3S -6.085384500 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.850 0.000 0.000 425.850 :1S 002: 1S -860.325526247 Ry :2S 002: 2S -108.457641971 Ry :2PP002: 2P* -96.814233631 Ry :2P 002: 2P -94.126944002 Ry :3S 002: 3S -13.214231259 Ry :3PP002: 3P* -9.303171970 Ry :3P 002: 3P -8.934111195 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.748 0.000 0.000 58.748 :1S 003: 1S -75.265994375 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838740 0.000000 14883.122304 14888.961044 :RTO002: 2 39.080969 0.000000 34991.585560 35030.666530 :RTO003: 3 50.244006 0.000000 823.004695 873.248701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0002510 for atom 1 spin 1) 0.0001425 :BIG check (qbig,qrms,qtot) 0.837D-04 0.119D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00394 DISTAN 0.0000628 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001032 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.0444 Expected 0.1023 Next 0.0804 All 1.0449 :INFO : Bounds 0.411D-01 0.200D+00 0.124D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 1.044 PRED 0.102 NEXT 0.080 :INFO : DMIXM and Projections 0.411D-01 0.804D-01 :DIRP : |BROYD|= 0.442D-03 |PRATT|= 0.433D-04 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.245D-02 |PRATT|= 0.214D-03 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.601 0.000 0.000 -117.601 partial forces :FOR003: 3.ATOM 97.909 0.000 0.000 -97.909 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.601 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.909 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.909000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22555 *10**21 V / m**2 V20 TOT/SRF= 0.19533 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11277 0.00000 0.00000 -0.11277 0.00000 0.00000 0.00000 -0.11277 0.00000 0.00000 -0.11277 0.00000 0.00000 0.00000 0.22555 0.00000 0.00000 0.22555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73535 *10**21 V / m**2 V20 TOT/SRF= -1.50285 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86767 0.00000 0.00000 0.86767 0.00000 0.00000 0.00000 0.86767 0.00000 0.00000 0.86767 0.00000 0.00000 0.00000 -1.73535 0.00000 0.00000 -1.73535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.686 0.000 0.000 -543.686 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.558 0.000 0.000 -156.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274759E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274759E-01 :DEN : DENSITY INTEGRALS = -6269.139906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41196 -0.39351 v5,v5c,v5x -1.31601 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970474 -3.5970474 -3.5918442 -3.5918442 -3.5869492 :EIG00006: -3.5858148 -3.4738552 -3.4735741 -2.2207061 -2.2205911 :EIG00011: -2.2199969 -2.2199755 -2.2199547 -2.2199547 -2.2198645 :EIG00016: -2.2198645 -2.2189701 -2.2189319 -1.4116561 -1.4116561 :EIG00021: -1.4104270 -1.4100687 -1.4100687 -1.4087839 -0.5270361 :EIG00026: -0.4353786 -0.0143272 0.0532299 0.0978116 0.0978116 :EIG00031: 0.1387928 0.1765893 0.1765893 0.2459354 0.2478676 :EIG00036: 0.2869652 0.3135623 0.3135623 0.3300436 0.4281287 :EIG00041: 0.4752728 0.5163804 0.5163804 0.6301104 0.6611341 :EIG00046: 0.7265553 0.7983215 0.7983215 0.8242877 0.9734618 :EIG00051: 1.0542324 1.1097691 1.1259685 1.1259685 1.1567202 :EIG00056: 1.1567202 1.2009994 1.2391364 1.2898384 1.4046473 :EIG00061: 1.4046473 1.4630322 1.4630322 1.4714086 1.5007842 :EIG00066: 1.5787791 1.5993917 1.6441905 1.6441905 1.7027695 :EIG00071: 1.7305959 1.8856650 1.9289738 1.9375107 1.9375107 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083856 0.136484 2.00000000 :BAN00031: 31 0.107394 0.179223 2.00000000 :BAN00032: 32 0.126242 0.179223 2.00000000 :BAN00033: 33 0.158861 0.212225 2.00000000 :BAN00034: 34 0.182620 0.247201 2.00000000 :BAN00035: 35 0.188279 0.284115 2.00000000 :BAN00036: 36 0.189493 0.286971 2.00000000 :BAN00037: 37 0.238523 0.315364 1.92239480 :BAN00038: 38 0.238523 0.315801 1.89216647 :BAN00039: 39 0.268272 0.406314 0.10467880 :BAN00040: 40 0.268468 0.429875 0.08075992 :BAN00041: 41 0.351704 0.512952 0.00000000 :BAN00042: 42 0.351704 0.516380 0.00000000 :BAN00043: 43 0.515074 0.681162 0.00000000 :BAN00044: 44 0.538893 0.751364 0.00000000 :BAN00045: 45 0.615253 0.784069 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2594 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245701 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733563 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490073 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984999277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492486552 Ry :2S 001: 2S -59.416075517 Ry :2PP001: 2P* -51.118350600 Ry :2P 001: 2P -50.200922424 Ry :3S 001: 3S -6.085391507 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.945 0.000 0.000 425.945 :1S 002: 1S -860.325487249 Ry :2S 002: 2S -108.457608430 Ry :2PP002: 2P* -96.814199265 Ry :2P 002: 2P -94.126909745 Ry :3S 002: 3S -13.214204823 Ry :3PP002: 3P* -9.303145646 Ry :3P 002: 3P -8.934085011 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.713 0.000 0.000 58.713 :1S 003: 1S -75.265995918 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838967 0.000000 14883.121981 14888.960947 :RTO002: 2 39.080581 0.000000 34991.585008 35030.665589 :RTO003: 3 50.243949 0.000000 823.004788 873.248737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DIS : CHARGE DISTANCE ( 0.0001305 for atom 1 spin 1) 0.0000653 :BIG check (qbig,qrms,qtot) 0.435D-04 0.574D-04 0.653D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000317 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000476 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.4832 Expected 0.0804 Next 0.1666 All 0.4634 :INFO : Bounds 0.823D-01 0.200D+00 0.600D+00 0.823D-01 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.483 PRED 0.080 NEXT 0.167 :INFO : DMIXM and Projections 0.823D-01 0.167D+00 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.439D-04 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.957D-04 |PRATT|= 0.198D-03 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.741 0.000 0.000 -117.741 partial forces :FOR003: 3.ATOM 97.845 0.000 0.000 -97.845 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.741 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.845 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.845000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22469 *10**21 V / m**2 V20 TOT/SRF= 0.19459 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11235 0.00000 0.00000 -0.11235 0.00000 0.00000 0.00000 -0.11235 0.00000 0.00000 -0.11235 0.00000 0.00000 0.00000 0.22469 0.00000 0.00000 0.22469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73550 *10**21 V / m**2 V20 TOT/SRF= -1.50298 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86775 0.00000 0.00000 0.86775 0.00000 0.00000 0.00000 0.86775 0.00000 0.00000 0.86775 0.00000 0.00000 0.00000 -1.73550 0.00000 0.00000 -1.73550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51117 *10**21 V / m**2 V20 TOT/SRF= -0.44269 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 -0.51117 0.00000 0.00000 -0.51117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.691 0.000 0.000 -543.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.555 0.000 0.000 -156.555 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274758E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274758E-01 :DEN : DENSITY INTEGRALS = -6269.139857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41196 -0.39351 v5,v5c,v5x -1.31601 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970491 -3.5970491 -3.5918459 -3.5918459 -3.5869502 :EIG00006: -3.5858157 -3.4738536 -3.4735725 -2.2207064 -2.2205915 :EIG00011: -2.2199972 -2.2199759 -2.2199550 -2.2199550 -2.2198648 :EIG00016: -2.2198648 -2.2189704 -2.2189322 -1.4116545 -1.4116545 :EIG00021: -1.4104254 -1.4100671 -1.4100671 -1.4087823 -0.5270365 :EIG00026: -0.4353787 -0.0143273 0.0532287 0.0978108 0.0978108 :EIG00031: 0.1387910 0.1765886 0.1765886 0.2459345 0.2478673 :EIG00036: 0.2869632 0.3135614 0.3135614 0.3300418 0.4281287 :EIG00041: 0.4752734 0.5163803 0.5163803 0.6301098 0.6611343 :EIG00046: 0.7265557 0.7983219 0.7983219 0.8242879 0.9734634 :EIG00051: 1.0542330 1.1097697 1.1259680 1.1259680 1.1567206 :EIG00056: 1.1567206 1.2009998 1.2391366 1.2898391 1.4046478 :EIG00061: 1.4046478 1.4630325 1.4630325 1.4714099 1.5007835 :EIG00066: 1.5787792 1.5993917 1.6441915 1.6441915 1.7027704 :EIG00071: 1.7305964 1.8856652 1.9289741 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083855 0.136484 2.00000000 :BAN00031: 31 0.107393 0.179222 2.00000000 :BAN00032: 32 0.126241 0.179222 2.00000000 :BAN00033: 33 0.158860 0.212224 2.00000000 :BAN00034: 34 0.182618 0.247200 2.00000000 :BAN00035: 35 0.188278 0.284114 2.00000000 :BAN00036: 36 0.189492 0.286969 2.00000000 :BAN00037: 37 0.238522 0.315363 1.92239509 :BAN00038: 38 0.238522 0.315800 1.89216733 :BAN00039: 39 0.268271 0.406313 0.10467795 :BAN00040: 40 0.268467 0.429875 0.08075964 :BAN00041: 41 0.351703 0.512952 0.00000000 :BAN00042: 42 0.351703 0.516380 0.00000000 :BAN00043: 43 0.515074 0.681163 0.00000000 :BAN00044: 44 0.538894 0.751364 0.00000000 :BAN00045: 45 0.615253 0.784068 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2594 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245929 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733598 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490071 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985021616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492487669 Ry :2S 001: 2S -59.416076386 Ry :2PP001: 2P* -51.118351488 Ry :2P 001: 2P -50.200923311 Ry :3S 001: 3S -6.085392925 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.948 0.000 0.000 425.948 :1S 002: 1S -860.325487392 Ry :2S 002: 2S -108.457608789 Ry :2PP002: 2P* -96.814199591 Ry :2P 002: 2P -94.126910074 Ry :3S 002: 3S -13.214205223 Ry :3PP002: 3P* -9.303146037 Ry :3P 002: 3P -8.934085398 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.710 0.000 0.000 58.710 :1S 003: 1S -75.265994224 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838976 0.000000 14883.121997 14888.960973 :RTO002: 2 39.080585 0.000000 34991.584985 35030.665570 :RTO003: 3 50.243927 0.000000 823.004791 873.248718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0001231 for atom 1 spin 1) 0.0000613 :BIG check (qbig,qrms,qtot) 0.410D-04 0.542D-04 0.613D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00398 DISTAN 0.0000298 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000455 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9490 Expected 0.1666 Next 0.0520 All 0.9550 :INFO : Bounds 0.861D-01 0.200D+00 0.192D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.949 PRED 0.167 NEXT 0.052 :INFO : DMIXM and Projections 0.861D-01 0.520D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.436D-04 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.706D-03 |PRATT|= 0.198D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478881 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.743 0.000 0.000 -117.743 partial forces :FOR003: 3.ATOM 97.845 0.000 0.000 -97.845 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.845 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.845000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.21862 *10**21 V / m**2 V20 TOT/SRF= 0.18933 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10931 0.00000 0.00000 -0.10931 0.00000 0.00000 0.00000 -0.10931 0.00000 0.00000 -0.10931 0.00000 0.00000 0.00000 0.21862 0.00000 0.00000 0.21862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73670 *10**21 V / m**2 V20 TOT/SRF= -1.50403 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86835 0.00000 0.00000 0.86835 0.00000 0.00000 0.00000 0.86835 0.00000 0.00000 0.86835 0.00000 0.00000 0.00000 -1.73670 0.00000 0.00000 -1.73670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51140 *10**21 V / m**2 V20 TOT/SRF= -0.44289 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51140 0.00000 0.00000 -0.51140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.702 0.000 0.000 -543.702 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.537 0.000 0.000 -156.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274755E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274755E-01 :DEN : DENSITY INTEGRALS = -6269.139983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41198 -0.39352 v5,v5c,v5x -1.31603 -0.56186 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970513 -3.5970513 -3.5918481 -3.5918481 -3.5869467 :EIG00006: -3.5858122 -3.4738439 -3.4735628 -2.2207101 -2.2205951 :EIG00011: -2.2200009 -2.2199795 -2.2199585 -2.2199585 -2.2198683 :EIG00016: -2.2198683 -2.2189737 -2.2189355 -1.4116449 -1.4116449 :EIG00021: -1.4104157 -1.4100575 -1.4100575 -1.4087726 -0.5270386 :EIG00026: -0.4353790 -0.0143265 0.0532243 0.0978097 0.0978097 :EIG00031: 0.1387858 0.1765872 0.1765872 0.2459360 0.2478706 :EIG00036: 0.2869580 0.3135606 0.3135606 0.3300383 0.4281300 :EIG00041: 0.4752781 0.5163822 0.5163822 0.6301089 0.6611385 :EIG00046: 0.7265594 0.7983247 0.7983247 0.8242901 0.9734746 :EIG00051: 1.0542378 1.1097741 1.1259661 1.1259661 1.1567241 :EIG00056: 1.1567241 1.2010031 1.2391379 1.2898433 1.4046517 :EIG00061: 1.4046517 1.4630348 1.4630348 1.4714192 1.5007804 :EIG00066: 1.5787817 1.5993924 1.6441988 1.6441988 1.7027772 :EIG00071: 1.7306001 1.8856674 1.9289763 1.9375131 1.9375131 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083852 0.136483 2.00000000 :BAN00031: 31 0.107392 0.179221 2.00000000 :BAN00032: 32 0.126239 0.179221 2.00000000 :BAN00033: 33 0.158858 0.212221 2.00000000 :BAN00034: 34 0.182616 0.247201 2.00000000 :BAN00035: 35 0.188275 0.284117 2.00000000 :BAN00036: 36 0.189492 0.286964 2.00000000 :BAN00037: 37 0.238522 0.315362 1.92239474 :BAN00038: 38 0.238522 0.315799 1.89217038 :BAN00039: 39 0.268270 0.406314 0.10467318 :BAN00040: 40 0.268467 0.429876 0.08076171 :BAN00041: 41 0.351703 0.512954 0.00000000 :BAN00042: 42 0.351703 0.516382 0.00000000 :BAN00043: 43 0.515078 0.681171 0.00000000 :BAN00044: 44 0.538902 0.751365 0.00000000 :BAN00045: 45 0.615257 0.784069 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2594 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.247524 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733783 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984979053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479898 Ry :2S 001: 2S -59.416067658 Ry :2PP001: 2P* -51.118342728 Ry :2P 001: 2P -50.200914558 Ry :3S 001: 3S -6.085392611 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.955 0.000 0.000 425.955 :1S 002: 1S -860.325490416 Ry :2S 002: 2S -108.457613011 Ry :2PP002: 2P* -96.814203643 Ry :2P 002: 2P -94.126914141 Ry :3S 002: 3S -13.214209049 Ry :3PP002: 3P* -9.303149795 Ry :3P 002: 3P -8.934089115 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.691 0.000 0.000 58.691 :1S 003: 1S -75.265983723 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839043 0.000000 14883.122004 14888.961047 :RTO002: 2 39.080652 0.000000 34991.584840 35030.665492 :RTO003: 3 50.243803 0.000000 823.004810 873.248613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478881 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000689 for atom 1 spin 1) 0.0000403 :BIG check (qbig,qrms,qtot) 0.230D-04 0.348D-04 0.403D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000189 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000303 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.6506 Expected 0.0520 Next 0.0681 All 0.6646 :INFO : Bounds 0.130D+00 0.200D+00 0.147D+01 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 3.783 RED 0.651 PRED 0.052 NEXT 0.068 :INFO : DMIXM and Projections 0.130D+00 0.681D-01 :DIRP : |BROYD|= 0.344D-04 |PRATT|= 0.419D-04 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.198D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478886 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.747 0.000 0.000 -117.747 partial forces :FOR003: 3.ATOM 97.846 0.000 0.000 -97.846 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.747 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.846 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.747000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.846000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.21774 *10**21 V / m**2 V20 TOT/SRF= 0.18857 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10887 0.00000 0.00000 -0.10887 0.00000 0.00000 0.00000 -0.10887 0.00000 0.00000 -0.10887 0.00000 0.00000 0.00000 0.21774 0.00000 0.00000 0.21774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73710 *10**21 V / m**2 V20 TOT/SRF= -1.50437 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86855 0.00000 0.00000 0.86855 0.00000 0.00000 0.00000 0.86855 0.00000 0.00000 0.86855 0.00000 0.00000 0.00000 -1.73710 0.00000 0.00000 -1.73710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51143 *10**21 V / m**2 V20 TOT/SRF= -0.44291 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 -0.51143 0.00000 0.00000 -0.51143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.747 0.000 0.000 -543.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.528 0.000 0.000 -156.528 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905938E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274761E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274761E-01 :DEN : DENSITY INTEGRALS = -6269.140064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41198 -0.39352 v5,v5c,v5x -1.31604 -0.56186 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970524 -3.5970524 -3.5918492 -3.5918492 -3.5869464 :EIG00006: -3.5858119 -3.4738430 -3.4735619 -2.2207089 -2.2205940 :EIG00011: -2.2199998 -2.2199784 -2.2199573 -2.2199573 -2.2198671 :EIG00016: -2.2198671 -2.2189724 -2.2189342 -1.4116440 -1.4116440 :EIG00021: -1.4104148 -1.4100565 -1.4100565 -1.4087717 -0.5270386 :EIG00026: -0.4353786 -0.0143262 0.0532234 0.0978094 0.0978094 :EIG00031: 0.1387845 0.1765870 0.1765870 0.2459360 0.2478710 :EIG00036: 0.2869565 0.3135603 0.3135603 0.3300372 0.4281304 :EIG00041: 0.4752790 0.5163827 0.5163827 0.6301083 0.6611390 :EIG00046: 0.7265599 0.7983253 0.7983253 0.8242904 0.9734762 :EIG00051: 1.0542384 1.1097751 1.1259656 1.1259656 1.1567248 :EIG00056: 1.1567248 1.2010036 1.2391382 1.2898444 1.4046525 :EIG00061: 1.4046525 1.4630349 1.4630349 1.4714205 1.5007796 :EIG00066: 1.5787820 1.5993922 1.6441997 1.6441997 1.7027782 :EIG00071: 1.7306006 1.8856674 1.9289767 1.9375135 1.9375135 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136483 2.00000000 :BAN00031: 31 0.107392 0.179221 2.00000000 :BAN00032: 32 0.126238 0.179221 2.00000000 :BAN00033: 33 0.158858 0.212220 2.00000000 :BAN00034: 34 0.182615 0.247201 2.00000000 :BAN00035: 35 0.188275 0.284117 2.00000000 :BAN00036: 36 0.189491 0.286962 2.00000000 :BAN00037: 37 0.238522 0.315362 1.92239458 :BAN00038: 38 0.238522 0.315798 1.89217099 :BAN00039: 39 0.268270 0.406314 0.10467245 :BAN00040: 40 0.268466 0.429876 0.08076199 :BAN00041: 41 0.351702 0.512954 0.00000000 :BAN00042: 42 0.351702 0.516383 0.00000000 :BAN00043: 43 0.515078 0.681173 0.00000000 :BAN00044: 44 0.538903 0.751365 0.00000000 :BAN00045: 45 0.615258 0.784069 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2594 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.247943 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733763 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490073 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984955889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492480060 Ry :2S 001: 2S -59.416067568 Ry :2PP001: 2P* -51.118342657 Ry :2P 001: 2P -50.200914486 Ry :3S 001: 3S -6.085393141 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.981 0.000 0.000 425.981 :1S 002: 1S -860.325488556 Ry :2S 002: 2S -108.457611380 Ry :2PP002: 2P* -96.814201973 Ry :2P 002: 2P -94.126912476 Ry :3S 002: 3S -13.214207812 Ry :3PP002: 3P* -9.303148562 Ry :3P 002: 3P -8.934087889 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.688 0.000 0.000 58.688 :1S 003: 1S -75.265982709 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839054 0.000000 14883.122017 14888.961071 :RTO002: 2 39.080640 0.000000 34991.584812 35030.665451 :RTO003: 3 50.243791 0.000000 823.004812 873.248603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478886 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000617 for atom 1 spin 1) 0.0000365 :BIG check (qbig,qrms,qtot) 0.206D-04 0.316D-04 0.365D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000167 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000271 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.8866 Expected 0.0681 Next 0.0874 All 0.8918 :INFO : Bounds 0.145D+00 0.200D+00 0.114D+01 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 0.887 PRED 0.068 NEXT 0.087 :INFO : DMIXM and Projections 0.145D+00 0.874D-01 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.448D-04 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.199D-03 ANGLE= 15.8 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.766 0.000 0.000 -117.766 partial forces :FOR003: 3.ATOM 97.840 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.766 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.766000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.840000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21389 *10**21 V / m**2 V20 TOT/SRF= 0.18523 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10695 0.00000 0.00000 -0.10695 0.00000 0.00000 0.00000 -0.10695 0.00000 0.00000 -0.10695 0.00000 0.00000 0.00000 0.21389 0.00000 0.00000 0.21389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73970 *10**21 V / m**2 V20 TOT/SRF= -1.50662 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86985 0.00000 0.00000 0.86985 0.00000 0.00000 0.00000 0.86985 0.00000 0.00000 0.86985 0.00000 0.00000 0.00000 -1.73970 0.00000 0.00000 -1.73970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51139 *10**21 V / m**2 V20 TOT/SRF= -0.44288 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51139 0.00000 0.00000 -0.51139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.053 0.000 0.000 -544.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.453 0.000 0.000 -156.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :DEN : DENSITY INTEGRALS = -6269.140957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39352 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970572 -3.5970572 -3.5918539 -3.5918539 -3.5869424 :EIG00006: -3.5858079 -3.4738391 -3.4735580 -2.2206971 -2.2205821 :EIG00011: -2.2199879 -2.2199666 -2.2199450 -2.2199450 -2.2198548 :EIG00016: -2.2198548 -2.2189600 -2.2189219 -1.4116398 -1.4116398 :EIG00021: -1.4104115 -1.4100524 -1.4100524 -1.4087684 -0.5270402 :EIG00026: -0.4353762 -0.0143254 0.0532157 0.0978068 0.0978068 :EIG00031: 0.1387758 0.1765848 0.1765848 0.2459357 0.2478737 :EIG00036: 0.2869471 0.3135574 0.3135574 0.3300312 0.4281330 :EIG00041: 0.4752829 0.5163862 0.5163862 0.6301032 0.6611401 :EIG00046: 0.7265608 0.7983279 0.7983279 0.8242903 0.9734820 :EIG00051: 1.0542390 1.1097797 1.1259591 1.1259591 1.1567285 :EIG00056: 1.1567285 1.2010062 1.2391381 1.2898534 1.4046572 :EIG00061: 1.4046572 1.4630332 1.4630332 1.4714248 1.5007690 :EIG00066: 1.5787837 1.5993879 1.6442036 1.6442036 1.7027814 :EIG00071: 1.7306017 1.8856629 1.9289775 1.9375150 1.9375150 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083845 0.136481 2.00000000 :BAN00031: 31 0.107389 0.179219 2.00000000 :BAN00032: 32 0.126234 0.179219 2.00000000 :BAN00033: 33 0.158855 0.212214 2.00000000 :BAN00034: 34 0.182609 0.247200 2.00000000 :BAN00035: 35 0.188268 0.284120 2.00000000 :BAN00036: 36 0.189488 0.286953 2.00000000 :BAN00037: 37 0.238520 0.315359 1.92239376 :BAN00038: 38 0.238520 0.315795 1.89217472 :BAN00039: 39 0.268268 0.406315 0.10466686 :BAN00040: 40 0.268464 0.429878 0.08076466 :BAN00041: 41 0.351700 0.512958 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515081 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751364 0.00000000 :BAN00045: 45 0.615260 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3386 1.2595 1.2023 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.250566 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733821 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490029 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984747748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8321235829 = 26.1219731081 sum_i Sigma_oo(i)*n(i)/2= 81.5936070377 *n/2= 81.5937449691 :EORB -0.699945494972 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492471824 Ry :2S 001: 2S -59.416058929 Ry :2PP001: 2P* -51.118333897 Ry :2P 001: 2P -50.200905739 Ry :3S 001: 3S -6.085394213 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.144 0.000 0.000 426.144 :1S 002: 1S -860.325472872 Ry :2S 002: 2S -108.457597102 Ry :2PP002: 2P* -96.814187497 Ry :2P 002: 2P -94.126898026 Ry :3S 002: 3S -13.214195205 Ry :3PP002: 3P* -9.303136007 Ry :3P 002: 3P -8.934075378 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.669 0.000 0.000 58.669 :1S 003: 1S -75.265979542 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839163 0.000000 14883.121877 14888.961040 :RTO002: 2 39.080462 0.000000 34991.584657 35030.665119 :RTO003: 3 50.243741 0.000000 823.004832 873.248573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000052 for atom 2 spin 1) 0.0000046 :BIG check (qbig,qrms,qtot) 0.172D-05 0.327D-05 0.457D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000037 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000017 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.1612 Expected 0.0874 Next 0.8617 All 0.0759 :INFO : Bounds 0.291D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.664 RED 0.161 PRED 0.087 NEXT 0.862 :INFO : DMIXM and Projections 0.116D+00 0.862D+00 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.702D-05 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.224D-04 |PRATT|= 0.120D-04 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.909 0.000 0.000 -117.909 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.909 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21397 *10**21 V / m**2 V20 TOT/SRF= 0.18531 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10699 0.00000 0.00000 -0.10699 0.00000 0.00000 0.00000 -0.10699 0.00000 0.00000 -0.10699 0.00000 0.00000 0.00000 0.21397 0.00000 0.00000 0.21397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73972 *10**21 V / m**2 V20 TOT/SRF= -1.50664 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86986 0.00000 0.00000 0.86986 0.00000 0.00000 0.00000 0.86986 0.00000 0.00000 0.86986 0.00000 0.00000 0.00000 -1.73972 0.00000 0.00000 -1.73972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51139 *10**21 V / m**2 V20 TOT/SRF= -0.44287 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51139 0.00000 0.00000 -0.51139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.058 0.000 0.000 -544.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.451 0.000 0.000 -156.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274776E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274776E-01 :DEN : DENSITY INTEGRALS = -6269.140981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970573 -3.5970573 -3.5918541 -3.5918541 -3.5869426 :EIG00006: -3.5858081 -3.4738394 -3.4735583 -2.2206963 -2.2205813 :EIG00011: -2.2199871 -2.2199658 -2.2199442 -2.2199442 -2.2198540 :EIG00016: -2.2198540 -2.2189592 -2.2189210 -1.4116401 -1.4116401 :EIG00021: -1.4104118 -1.4100527 -1.4100527 -1.4087687 -0.5270396 :EIG00026: -0.4353756 -0.0143250 0.0532160 0.0978070 0.0978070 :EIG00031: 0.1387759 0.1765852 0.1765852 0.2459357 0.2478737 :EIG00036: 0.2869471 0.3135576 0.3135576 0.3300312 0.4281334 :EIG00041: 0.4752832 0.5163864 0.5163864 0.6301034 0.6611404 :EIG00046: 0.7265611 0.7983282 0.7983282 0.8242907 0.9734822 :EIG00051: 1.0542391 1.1097801 1.1259595 1.1259595 1.1567288 :EIG00056: 1.1567288 1.2010065 1.2391384 1.2898537 1.4046575 :EIG00061: 1.4046575 1.4630334 1.4630334 1.4714250 1.5007693 :EIG00066: 1.5787839 1.5993882 1.6442037 1.6442037 1.7027817 :EIG00071: 1.7306020 1.8856631 1.9289777 1.9375153 1.9375153 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136481 2.00000000 :BAN00031: 31 0.107389 0.179219 2.00000000 :BAN00032: 32 0.126234 0.179219 2.00000000 :BAN00033: 33 0.158855 0.212214 2.00000000 :BAN00034: 34 0.182609 0.247200 2.00000000 :BAN00035: 35 0.188268 0.284120 2.00000000 :BAN00036: 36 0.189488 0.286953 2.00000000 :BAN00037: 37 0.238520 0.315359 1.92239389 :BAN00038: 38 0.238520 0.315795 1.89217479 :BAN00039: 39 0.268268 0.406315 0.10466693 :BAN00040: 40 0.268464 0.429878 0.08076439 :BAN00041: 41 0.351700 0.512958 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515082 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751365 0.00000000 :BAN00045: 45 0.615260 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.256089 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734512 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490717 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986080816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472796 Ry :2S 001: 2S -59.416059705 Ry :2PP001: 2P* -51.118334707 Ry :2P 001: 2P -50.200906547 Ry :3S 001: 3S -6.085394382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.147 0.000 0.000 426.147 :1S 002: 1S -860.325472455 Ry :2S 002: 2S -108.457596523 Ry :2PP002: 2P* -96.814186945 Ry :2P 002: 2P -94.126897471 Ry :3S 002: 3S -13.214194387 Ry :3PP002: 3P* -9.303135189 Ry :3P 002: 3P -8.934074558 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.669 0.000 0.000 58.669 :1S 003: 1S -75.265979701 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838827 0.000000 14883.121893 14888.960720 :RTO002: 2 39.078834 0.000000 34991.584682 35030.663516 :RTO003: 3 50.243701 0.000000 823.004827 873.248528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001881 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0005014 for atom 1 spin 1) 0.0002350 :BIG check (qbig,qrms,qtot) 0.167D-03 0.219D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001138 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 49.1433 Expected 0.8617 Next 0.0190 All 55.2411 :INFO : Bounds 0.580D-01 0.200D+00 0.528D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 49.143 PRED 0.862 NEXT 0.019 :INFO : DMIXM and Projections 0.580D-01 0.190D-01 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.659D-04 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.406D-04 |PRATT|= 0.332D-03 ANGLE= 90.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.911 0.000 0.000 -117.911 partial forces :FOR003: 3.ATOM 97.782 0.000 0.000 -97.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.911 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.911000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.782000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21394 *10**21 V / m**2 V20 TOT/SRF= 0.18528 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10697 0.00000 0.00000 -0.10697 0.00000 0.00000 0.00000 -0.10697 0.00000 0.00000 -0.10697 0.00000 0.00000 0.00000 0.21394 0.00000 0.00000 0.21394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73961 *10**21 V / m**2 V20 TOT/SRF= -1.50654 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86980 0.00000 0.00000 0.86980 0.00000 0.00000 0.00000 0.86980 0.00000 0.00000 0.86980 0.00000 0.00000 0.00000 -1.73961 0.00000 0.00000 -1.73961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51138 *10**21 V / m**2 V20 TOT/SRF= -0.44287 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51138 0.00000 0.00000 -0.51138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.009 0.000 0.000 -544.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.458 0.000 0.000 -156.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274760E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274760E-01 :DEN : DENSITY INTEGRALS = -6269.140889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39352 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970580 -3.5970580 -3.5918547 -3.5918547 -3.5869433 :EIG00006: -3.5858088 -3.4738392 -3.4735581 -2.2206974 -2.2205825 :EIG00011: -2.2199883 -2.2199669 -2.2199455 -2.2199455 -2.2198552 :EIG00016: -2.2198552 -2.2189605 -2.2189223 -1.4116399 -1.4116399 :EIG00021: -1.4104116 -1.4100525 -1.4100525 -1.4087685 -0.5270405 :EIG00026: -0.4353765 -0.0143259 0.0532152 0.0978063 0.0978063 :EIG00031: 0.1387751 0.1765844 0.1765844 0.2459350 0.2478730 :EIG00036: 0.2869463 0.3135569 0.3135569 0.3300304 0.4281325 :EIG00041: 0.4752825 0.5163857 0.5163857 0.6301028 0.6611397 :EIG00046: 0.7265606 0.7983275 0.7983275 0.8242901 0.9734814 :EIG00051: 1.0542386 1.1097792 1.1259589 1.1259589 1.1567281 :EIG00056: 1.1567281 1.2010060 1.2391379 1.2898530 1.4046569 :EIG00061: 1.4046569 1.4630331 1.4630331 1.4714243 1.5007688 :EIG00066: 1.5787833 1.5993878 1.6442033 1.6442033 1.7027809 :EIG00071: 1.7306014 1.8856626 1.9289773 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083845 0.136480 2.00000000 :BAN00031: 31 0.107388 0.179218 2.00000000 :BAN00032: 32 0.126233 0.179218 2.00000000 :BAN00033: 33 0.158854 0.212213 2.00000000 :BAN00034: 34 0.182608 0.247199 2.00000000 :BAN00035: 35 0.188268 0.284119 2.00000000 :BAN00036: 36 0.189488 0.286952 2.00000000 :BAN00037: 37 0.238519 0.315358 1.92239392 :BAN00038: 38 0.238519 0.315795 1.89217481 :BAN00039: 39 0.268267 0.406315 0.10466679 :BAN00040: 40 0.268463 0.429878 0.08076448 :BAN00041: 41 0.351700 0.512957 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538910 0.751364 0.00000000 :BAN00045: 45 0.615260 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.256096 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734574 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490713 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986131959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472647 Ry :2S 001: 2S -59.416059756 Ry :2PP001: 2P* -51.118334722 Ry :2P 001: 2P -50.200906565 Ry :3S 001: 3S -6.085395040 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.116 0.000 0.000 426.116 :1S 002: 1S -860.325473095 Ry :2S 002: 2S -108.457597476 Ry :2PP002: 2P* -96.814187850 Ry :2P 002: 2P -94.126898382 Ry :3S 002: 3S -13.214195606 Ry :3PP002: 3P* -9.303136403 Ry :3P 002: 3P -8.934075773 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.669 0.000 0.000 58.669 :1S 003: 1S -75.265980023 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838828 0.000000 14883.121870 14888.960699 :RTO002: 2 39.078847 0.000000 34991.584647 35030.663494 :RTO003: 3 50.243699 0.000000 823.004836 873.248536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0005018 for atom 1 spin 1) 0.0002355 :BIG check (qbig,qrms,qtot) 0.167D-03 0.219D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000678 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001139 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.9987 Expected 0.0190 Next 0.0125 All 1.0004 :INFO : Bounds 0.580D-01 0.200D+00 0.802D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.719 RED 0.999 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.580D-01 0.125D-01 :DIRP : |BROYD|= 0.410D-04 |PRATT|= 0.661D-04 ANGLE= 90.8 DEGREES :DIRB : |BROYD|= 0.724D-04 |PRATT|= 0.332D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479093 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.893 0.000 0.000 -117.893 partial forces :FOR003: 3.ATOM 97.789 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.893 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.893000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.789000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21402 *10**21 V / m**2 V20 TOT/SRF= 0.18535 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10701 0.00000 0.00000 -0.10701 0.00000 0.00000 0.00000 -0.10701 0.00000 0.00000 -0.10701 0.00000 0.00000 0.00000 0.21402 0.00000 0.00000 0.21402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73967 *10**21 V / m**2 V20 TOT/SRF= -1.50660 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 -1.73967 0.00000 0.00000 -1.73967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51140 *10**21 V / m**2 V20 TOT/SRF= -0.44288 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51140 0.00000 0.00000 -0.51140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.056 0.000 0.000 -544.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.453 0.000 0.000 -156.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274789E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274789E-01 :DEN : DENSITY INTEGRALS = -6269.141038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970567 -3.5970567 -3.5918534 -3.5918534 -3.5869424 :EIG00006: -3.5858079 -3.4738400 -3.4735588 -2.2206954 -2.2205805 :EIG00011: -2.2199863 -2.2199649 -2.2199433 -2.2199433 -2.2198531 :EIG00016: -2.2198531 -2.2189583 -2.2189201 -1.4116407 -1.4116407 :EIG00021: -1.4104123 -1.4100532 -1.4100532 -1.4087692 -0.5270386 :EIG00026: -0.4353747 -0.0143243 0.0532170 0.0978078 0.0978078 :EIG00031: 0.1387769 0.1765860 0.1765860 0.2459362 0.2478741 :EIG00036: 0.2869479 0.3135583 0.3135583 0.3300319 0.4281340 :EIG00041: 0.4752837 0.5163870 0.5163870 0.6301041 0.6611409 :EIG00046: 0.7265617 0.7983286 0.7983286 0.8242913 0.9734828 :EIG00051: 1.0542396 1.1097806 1.1259604 1.1259604 1.1567292 :EIG00056: 1.1567292 1.2010069 1.2391390 1.2898536 1.4046578 :EIG00061: 1.4046578 1.4630339 1.4630339 1.4714254 1.5007704 :EIG00066: 1.5787843 1.5993889 1.6442039 1.6442039 1.7027822 :EIG00071: 1.7306025 1.8856638 1.9289781 1.9375158 1.9375158 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107390 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212215 2.00000000 :BAN00034: 34 0.182610 0.247201 2.00000000 :BAN00035: 35 0.188269 0.284121 2.00000000 :BAN00036: 36 0.189489 0.286954 2.00000000 :BAN00037: 37 0.238521 0.315360 1.92239390 :BAN00038: 38 0.238521 0.315796 1.89217458 :BAN00039: 39 0.268268 0.406316 0.10466731 :BAN00040: 40 0.268465 0.429879 0.08076421 :BAN00041: 41 0.351701 0.512959 0.00000000 :BAN00042: 42 0.351701 0.516387 0.00000000 :BAN00043: 43 0.515082 0.681181 0.00000000 :BAN00044: 44 0.538910 0.751365 0.00000000 :BAN00045: 45 0.615260 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255978 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734471 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490722 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986043720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492473624 Ry :2S 001: 2S -59.416060278 Ry :2PP001: 2P* -51.118335330 Ry :2P 001: 2P -50.200907164 Ry :3S 001: 3S -6.085393949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.148 0.000 0.000 426.148 :1S 002: 1S -860.325471611 Ry :2S 002: 2S -108.457595566 Ry :2PP002: 2P* -96.814186001 Ry :2P 002: 2P -94.126896524 Ry :3S 002: 3S -13.214193488 Ry :3PP002: 3P* -9.303134292 Ry :3P 002: 3P -8.934073663 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.669 0.000 0.000 58.669 :1S 003: 1S -75.265980254 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838821 0.000000 14883.121923 14888.960744 :RTO002: 2 39.078825 0.000000 34991.584699 35030.663524 :RTO003: 3 50.243709 0.000000 823.004820 873.248529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548396 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479093 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0004984 for atom 1 spin 1) 0.0002333 :BIG check (qbig,qrms,qtot) 0.166D-03 0.217D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001129 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.9970 Expected 0.0125 Next 0.0127 All 0.9920 :INFO : Bounds 0.585D-01 0.200D+00 0.789D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.721 RED 0.997 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.585D-01 0.127D-01 :DIRP : |BROYD|= 0.297D-05 |PRATT|= 0.668D-04 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.503D-05 |PRATT|= 0.332D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.908 0.000 0.000 -117.908 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.908 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21398 *10**21 V / m**2 V20 TOT/SRF= 0.18531 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10699 0.00000 0.00000 -0.10699 0.00000 0.00000 0.00000 -0.10699 0.00000 0.00000 -0.10699 0.00000 0.00000 0.00000 0.21398 0.00000 0.00000 0.21398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73965 *10**21 V / m**2 V20 TOT/SRF= -1.50658 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 -1.73965 0.00000 0.00000 -1.73965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51140 *10**21 V / m**2 V20 TOT/SRF= -0.44289 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51140 0.00000 0.00000 -0.51140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.052 0.000 0.000 -544.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.454 0.000 0.000 -156.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905057E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274790E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274790E-01 :DEN : DENSITY INTEGRALS = -6269.141042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970566 -3.5970566 -3.5918534 -3.5918534 -3.5869423 :EIG00006: -3.5858079 -3.4738399 -3.4735588 -2.2206954 -2.2205805 :EIG00011: -2.2199862 -2.2199649 -2.2199433 -2.2199433 -2.2198530 :EIG00016: -2.2198530 -2.2189583 -2.2189201 -1.4116407 -1.4116407 :EIG00021: -1.4104122 -1.4100532 -1.4100532 -1.4087692 -0.5270385 :EIG00026: -0.4353747 -0.0143243 0.0532171 0.0978079 0.0978079 :EIG00031: 0.1387769 0.1765861 0.1765861 0.2459362 0.2478742 :EIG00036: 0.2869480 0.3135583 0.3135583 0.3300320 0.4281341 :EIG00041: 0.4752838 0.5163870 0.5163870 0.6301042 0.6611410 :EIG00046: 0.7265617 0.7983286 0.7983286 0.8242914 0.9734829 :EIG00051: 1.0542396 1.1097807 1.1259605 1.1259605 1.1567293 :EIG00056: 1.1567293 1.2010069 1.2391391 1.2898536 1.4046578 :EIG00061: 1.4046578 1.4630340 1.4630340 1.4714256 1.5007705 :EIG00066: 1.5787844 1.5993890 1.6442039 1.6442039 1.7027823 :EIG00071: 1.7306025 1.8856639 1.9289782 1.9375158 1.9375158 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107390 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212215 2.00000000 :BAN00034: 34 0.182610 0.247201 2.00000000 :BAN00035: 35 0.188269 0.284121 2.00000000 :BAN00036: 36 0.189489 0.286954 2.00000000 :BAN00037: 37 0.238521 0.315360 1.92239391 :BAN00038: 38 0.238521 0.315796 1.89217457 :BAN00039: 39 0.268269 0.406316 0.10466733 :BAN00040: 40 0.268465 0.429879 0.08076419 :BAN00041: 41 0.351701 0.512959 0.00000000 :BAN00042: 42 0.351701 0.516387 0.00000000 :BAN00043: 43 0.515083 0.681181 0.00000000 :BAN00044: 44 0.538911 0.751365 0.00000000 :BAN00045: 45 0.615260 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255974 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734472 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490723 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986041174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492473663 Ry :2S 001: 2S -59.416060286 Ry :2PP001: 2P* -51.118335342 Ry :2P 001: 2P -50.200907176 Ry :3S 001: 3S -6.085393916 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.146 0.000 0.000 426.146 :1S 002: 1S -860.325471529 Ry :2S 002: 2S -108.457595506 Ry :2PP002: 2P* -96.814185936 Ry :2P 002: 2P -94.126896461 Ry :3S 002: 3S -13.214193474 Ry :3PP002: 3P* -9.303134277 Ry :3P 002: 3P -8.934073649 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.669 0.000 0.000 58.669 :1S 003: 1S -75.265980289 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838821 0.000000 14883.121927 14888.960748 :RTO002: 2 39.078826 0.000000 34991.584697 35030.663523 :RTO003: 3 50.243709 0.000000 823.004820 873.248529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548396 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0004985 for atom 1 spin 1) 0.0002332 :BIG check (qbig,qrms,qtot) 0.166D-03 0.217D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001129 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.0000 Expected 0.0127 Next 0.0119 All 0.9996 :INFO : Bounds 0.585D-01 0.200D+00 0.841D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.723 RED 1.000 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.585D-01 0.119D-01 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.669D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.756D-04 |PRATT|= 0.332D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.906 0.000 0.000 -117.906 partial forces :FOR003: 3.ATOM 97.785 0.000 0.000 -97.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.906 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.906000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.785000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21449 *10**21 V / m**2 V20 TOT/SRF= 0.18575 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10725 0.00000 0.00000 -0.10725 0.00000 0.00000 0.00000 -0.10725 0.00000 0.00000 -0.10725 0.00000 0.00000 0.00000 0.21449 0.00000 0.00000 0.21449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73964 *10**21 V / m**2 V20 TOT/SRF= -1.50657 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86982 0.00000 0.00000 0.86982 0.00000 0.00000 0.00000 0.86982 0.00000 0.00000 0.86982 0.00000 0.00000 0.00000 -1.73964 0.00000 0.00000 -1.73964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51138 *10**21 V / m**2 V20 TOT/SRF= -0.44287 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51138 0.00000 0.00000 -0.51138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.039 0.000 0.000 -544.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.458 0.000 0.000 -156.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274787E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274787E-01 :DEN : DENSITY INTEGRALS = -6269.140890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970568 -3.5970568 -3.5918535 -3.5918535 -3.5869426 :EIG00006: -3.5858081 -3.4738405 -3.4735594 -2.2206970 -2.2205820 :EIG00011: -2.2199878 -2.2199665 -2.2199448 -2.2199448 -2.2198546 :EIG00016: -2.2198546 -2.2189598 -2.2189216 -1.4116413 -1.4116413 :EIG00021: -1.4104128 -1.4100538 -1.4100538 -1.4087697 -0.5270387 :EIG00026: -0.4353752 -0.0143245 0.0532173 0.0978079 0.0978079 :EIG00031: 0.1387773 0.1765861 0.1765861 0.2459362 0.2478738 :EIG00036: 0.2869482 0.3135584 0.3135584 0.3300320 0.4281336 :EIG00041: 0.4752831 0.5163864 0.5163864 0.6301042 0.6611406 :EIG00046: 0.7265613 0.7983282 0.7983282 0.8242910 0.9734817 :EIG00051: 1.0542391 1.1097800 1.1259607 1.1259607 1.1567287 :EIG00056: 1.1567287 1.2010064 1.2391388 1.2898528 1.4046572 :EIG00061: 1.4046572 1.4630338 1.4630338 1.4714246 1.5007709 :EIG00066: 1.5787840 1.5993890 1.6442032 1.6442032 1.7027816 :EIG00071: 1.7306021 1.8856638 1.9289779 1.9375154 1.9375154 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107390 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212215 2.00000000 :BAN00034: 34 0.182610 0.247201 2.00000000 :BAN00035: 35 0.188270 0.284120 2.00000000 :BAN00036: 36 0.189489 0.286954 2.00000000 :BAN00037: 37 0.238521 0.315360 1.92239362 :BAN00038: 38 0.238521 0.315796 1.89217410 :BAN00039: 39 0.268269 0.406316 0.10466796 :BAN00040: 40 0.268465 0.429879 0.08076432 :BAN00041: 41 0.351701 0.512958 0.00000000 :BAN00042: 42 0.351701 0.516386 0.00000000 :BAN00043: 43 0.515082 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751365 0.00000000 :BAN00045: 45 0.615260 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255919 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734449 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490723 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999994 :SUM : SUM OF EIGENVALUES = -115.986086079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475109 Ry :2S 001: 2S -59.416061843 Ry :2PP001: 2P* -51.118336908 Ry :2P 001: 2P -50.200908741 Ry :3S 001: 3S -6.085394189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.139 0.000 0.000 426.139 :1S 002: 1S -860.325474231 Ry :2S 002: 2S -108.457597834 Ry :2PP002: 2P* -96.814188329 Ry :2P 002: 2P -94.126898845 Ry :3S 002: 3S -13.214195094 Ry :3PP002: 3P* -9.303135891 Ry :3P 002: 3P -8.934075249 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.671 0.000 0.000 58.671 :1S 003: 1S -75.265980438 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838810 0.000000 14883.121923 14888.960733 :RTO002: 2 39.078842 0.000000 34991.584738 35030.663580 :RTO003: 3 50.243715 0.000000 823.004823 873.248538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99699 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0004915 for atom 1 spin 1) 0.0002298 :BIG check (qbig,qrms,qtot) 0.164D-03 0.214D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000665 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001113 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 0.9817 Expected 0.0119 Next 0.0146 All 0.9858 :INFO : Bounds 0.593D-01 0.200D+00 0.686D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 3.741 RED 0.982 PRED 0.012 NEXT 0.015 :INFO : DMIXM and Projections 0.593D-01 0.146D-01 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.667D-04 ANGLE= 134.0 DEGREES :DIRB : |BROYD|= 0.873D-04 |PRATT|= 0.332D-03 ANGLE= 152.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.900 0.000 0.000 -117.900 partial forces :FOR003: 3.ATOM 97.787 0.000 0.000 -97.787 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.900 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.787 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.900000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.787000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21389 *10**21 V / m**2 V20 TOT/SRF= 0.18524 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10695 0.00000 0.00000 -0.10695 0.00000 0.00000 0.00000 -0.10695 0.00000 0.00000 -0.10695 0.00000 0.00000 0.00000 0.21389 0.00000 0.00000 0.21389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73968 *10**21 V / m**2 V20 TOT/SRF= -1.50661 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86984 0.00000 0.00000 0.86984 0.00000 0.00000 0.00000 0.86984 0.00000 0.00000 0.86984 0.00000 0.00000 0.00000 -1.73968 0.00000 0.00000 -1.73968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51141 *10**21 V / m**2 V20 TOT/SRF= -0.44289 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51141 0.00000 0.00000 -0.51141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.082 0.000 0.000 -544.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.449 0.000 0.000 -156.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274790E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274790E-01 :DEN : DENSITY INTEGRALS = -6269.141079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970562 -3.5970562 -3.5918530 -3.5918530 -3.5869419 :EIG00006: -3.5858074 -3.4738395 -3.4735584 -2.2206955 -2.2205805 :EIG00011: -2.2199863 -2.2199650 -2.2199433 -2.2199433 -2.2198531 :EIG00016: -2.2198531 -2.2189583 -2.2189201 -1.4116402 -1.4116402 :EIG00021: -1.4104118 -1.4100528 -1.4100528 -1.4087687 -0.5270387 :EIG00026: -0.4353748 -0.0143242 0.0532170 0.0978079 0.0978079 :EIG00031: 0.1387770 0.1765860 0.1765860 0.2459365 0.2478745 :EIG00036: 0.2869482 0.3135584 0.3135584 0.3300322 0.4281342 :EIG00041: 0.4752840 0.5163872 0.5163872 0.6301042 0.6611411 :EIG00046: 0.7265617 0.7983288 0.7983288 0.8242913 0.9734833 :EIG00051: 1.0542398 1.1097809 1.1259602 1.1259602 1.1567294 :EIG00056: 1.1567294 1.2010070 1.2391390 1.2898540 1.4046581 :EIG00061: 1.4046581 1.4630339 1.4630339 1.4714258 1.5007701 :EIG00066: 1.5787845 1.5993888 1.6442042 1.6442042 1.7027825 :EIG00071: 1.7306027 1.8856638 1.9289782 1.9375159 1.9375159 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107390 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212215 2.00000000 :BAN00034: 34 0.182610 0.247201 2.00000000 :BAN00035: 35 0.188269 0.284121 2.00000000 :BAN00036: 36 0.189489 0.286954 2.00000000 :BAN00037: 37 0.238521 0.315360 1.92239393 :BAN00038: 38 0.238521 0.315796 1.89217469 :BAN00039: 39 0.268269 0.406316 0.10466709 :BAN00040: 40 0.268465 0.429879 0.08076429 :BAN00041: 41 0.351701 0.512959 0.00000000 :BAN00042: 42 0.351701 0.516387 0.00000000 :BAN00043: 43 0.515083 0.681181 0.00000000 :BAN00044: 44 0.538911 0.751365 0.00000000 :BAN00045: 45 0.615261 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255993 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734471 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490722 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986028812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472403 Ry :2S 001: 2S -59.416059110 Ry :2PP001: 2P* -51.118334144 Ry :2P 001: 2P -50.200905981 Ry :3S 001: 3S -6.085393437 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.164 0.000 0.000 426.164 :1S 002: 1S -860.325471671 Ry :2S 002: 2S -108.457595609 Ry :2PP002: 2P* -96.814186046 Ry :2P 002: 2P -94.126896569 Ry :3S 002: 3S -13.214193525 Ry :3PP002: 3P* -9.303134329 Ry :3P 002: 3P -8.934073701 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.668 0.000 0.000 58.668 :1S 003: 1S -75.265979569 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838825 0.000000 14883.121920 14888.960744 :RTO002: 2 39.078829 0.000000 34991.584694 35030.663523 :RTO003: 3 50.243703 0.000000 823.004817 873.248520 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0005025 for atom 1 spin 1) 0.0002344 :BIG check (qbig,qrms,qtot) 0.167D-03 0.219D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000682 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001136 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 1.0229 Expected 0.0146 Next 0.0108 All 1.0206 :INFO : Bounds 0.581D-01 0.200D+00 0.926D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 3.755 RED 1.023 PRED 0.015 NEXT 0.011 :INFO : DMIXM and Projections 0.581D-01 0.108D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.672D-04 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.332D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.918 0.000 0.000 -117.918 partial forces :FOR003: 3.ATOM 97.781 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.918 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.918000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.781000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21480 *10**21 V / m**2 V20 TOT/SRF= 0.18602 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10740 0.00000 0.00000 -0.10740 0.00000 0.00000 0.00000 -0.10740 0.00000 0.00000 -0.10740 0.00000 0.00000 0.00000 0.21480 0.00000 0.00000 0.21480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73950 *10**21 V / m**2 V20 TOT/SRF= -1.50645 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86975 0.00000 0.00000 0.86975 0.00000 0.00000 0.00000 0.86975 0.00000 0.00000 0.86975 0.00000 0.00000 0.00000 -1.73950 0.00000 0.00000 -1.73950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51136 *10**21 V / m**2 V20 TOT/SRF= -0.44285 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 -0.51136 0.00000 0.00000 -0.51136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.020 0.000 0.000 -544.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.461 0.000 0.000 -156.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905164E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905164E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274781E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274781E-01 :DEN : DENSITY INTEGRALS = -6269.140744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970580 -3.5970580 -3.5918548 -3.5918548 -3.5869444 :EIG00006: -3.5858099 -3.4738404 -3.4735593 -2.2206980 -2.2205830 :EIG00011: -2.2199888 -2.2199674 -2.2199459 -2.2199459 -2.2198556 :EIG00016: -2.2198556 -2.2189609 -2.2189227 -1.4116411 -1.4116411 :EIG00021: -1.4104127 -1.4100537 -1.4100537 -1.4087696 -0.5270389 :EIG00026: -0.4353756 -0.0143250 0.0532169 0.0978071 0.0978071 :EIG00031: 0.1387765 0.1765854 0.1765854 0.2459349 0.2478726 :EIG00036: 0.2869473 0.3135575 0.3135575 0.3300309 0.4281331 :EIG00041: 0.4752826 0.5163856 0.5163856 0.6301038 0.6611399 :EIG00046: 0.7265610 0.7983279 0.7983279 0.8242907 0.9734808 :EIG00051: 1.0542388 1.1097794 1.1259607 1.1259607 1.1567283 :EIG00056: 1.1567283 1.2010061 1.2391386 1.2898525 1.4046568 :EIG00061: 1.4046568 1.4630337 1.4630337 1.4714240 1.5007710 :EIG00066: 1.5787836 1.5993889 1.6442029 1.6442029 1.7027809 :EIG00071: 1.7306018 1.8856637 1.9289778 1.9375152 1.9375152 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136481 2.00000000 :BAN00031: 31 0.107389 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158855 0.212214 2.00000000 :BAN00034: 34 0.182609 0.247199 2.00000000 :BAN00035: 35 0.188269 0.284119 2.00000000 :BAN00036: 36 0.189488 0.286953 2.00000000 :BAN00037: 37 0.238520 0.315359 1.92239405 :BAN00038: 38 0.238520 0.315795 1.89217431 :BAN00039: 39 0.268267 0.406315 0.10466805 :BAN00040: 40 0.268463 0.429878 0.08076359 :BAN00041: 41 0.351700 0.512957 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615259 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255774 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734462 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490719 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986139572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477089 Ry :2S 001: 2S -59.416064005 Ry :2PP001: 2P* -51.118339059 Ry :2P 001: 2P -50.200910893 Ry :3S 001: 3S -6.085395692 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.127 0.000 0.000 426.127 :1S 002: 1S -860.325475724 Ry :2S 002: 2S -108.457599227 Ry :2PP002: 2P* -96.814189741 Ry :2P 002: 2P -94.126900255 Ry :3S 002: 3S -13.214196151 Ry :3PP002: 3P* -9.303136941 Ry :3P 002: 3P -8.934076291 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265980152 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838807 0.000000 14883.121927 14888.960735 :RTO002: 2 39.078851 0.000000 34991.584761 35030.663612 :RTO003: 3 50.243712 0.000000 823.004823 873.248535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548396 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001854 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0004839 for atom 1 spin 1) 0.0002277 :BIG check (qbig,qrms,qtot) 0.161D-03 0.212D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000661 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001094 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.9665 Expected 0.0108 Next 0.0117 All 0.9632 :INFO : Bounds 0.604D-01 0.200D+00 0.857D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.967 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.604D-01 0.117D-01 :DIRP : |BROYD|= 0.254D-05 |PRATT|= 0.678D-04 ANGLE= 114.3 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.332D-03 ANGLE= 136.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.893 0.000 0.000 -117.893 partial forces :FOR003: 3.ATOM 97.789 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.893 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.893000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.789000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21478 *10**21 V / m**2 V20 TOT/SRF= 0.18600 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10739 0.00000 0.00000 -0.10739 0.00000 0.00000 0.00000 -0.10739 0.00000 0.00000 -0.10739 0.00000 0.00000 0.00000 0.21478 0.00000 0.00000 0.21478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73951 *10**21 V / m**2 V20 TOT/SRF= -1.50646 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86976 0.00000 0.00000 0.86976 0.00000 0.00000 0.00000 0.86976 0.00000 0.00000 0.86976 0.00000 0.00000 0.00000 -1.73951 0.00000 0.00000 -1.73951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51136 *10**21 V / m**2 V20 TOT/SRF= -0.44285 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 -0.51136 0.00000 0.00000 -0.51136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.022 0.000 0.000 -544.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.461 0.000 0.000 -156.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274783E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274783E-01 :DEN : DENSITY INTEGRALS = -6269.140818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970576 -3.5970576 -3.5918543 -3.5918543 -3.5869439 :EIG00006: -3.5858094 -3.4738407 -3.4735596 -2.2206971 -2.2205822 :EIG00011: -2.2199880 -2.2199666 -2.2199450 -2.2199450 -2.2198548 :EIG00016: -2.2198548 -2.2189600 -2.2189218 -1.4116415 -1.4116415 :EIG00021: -1.4104130 -1.4100540 -1.4100540 -1.4087699 -0.5270387 :EIG00026: -0.4353753 -0.0143248 0.0532172 0.0978074 0.0978074 :EIG00031: 0.1387769 0.1765857 0.1765857 0.2459353 0.2478729 :EIG00036: 0.2869477 0.3135578 0.3135578 0.3300313 0.4281333 :EIG00041: 0.4752827 0.5163859 0.5163859 0.6301039 0.6611401 :EIG00046: 0.7265611 0.7983279 0.7983279 0.8242908 0.9734809 :EIG00051: 1.0542388 1.1097795 1.1259607 1.1259607 1.1567284 :EIG00056: 1.1567284 1.2010061 1.2391387 1.2898526 1.4046569 :EIG00061: 1.4046569 1.4630337 1.4630337 1.4714240 1.5007710 :EIG00066: 1.5787837 1.5993889 1.6442028 1.6442028 1.7027810 :EIG00071: 1.7306018 1.8856637 1.9289778 1.9375153 1.9375153 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107389 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212214 2.00000000 :BAN00034: 34 0.182610 0.247200 2.00000000 :BAN00035: 35 0.188269 0.284119 2.00000000 :BAN00036: 36 0.189488 0.286954 2.00000000 :BAN00037: 37 0.238520 0.315359 1.92239395 :BAN00038: 38 0.238520 0.315796 1.89217420 :BAN00039: 39 0.268268 0.406315 0.10466809 :BAN00040: 40 0.268464 0.429878 0.08076376 :BAN00041: 41 0.351700 0.512958 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515082 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615259 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255775 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734474 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490721 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986115395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476514 Ry :2S 001: 2S -59.416063390 Ry :2PP001: 2P* -51.118338446 Ry :2P 001: 2P -50.200910280 Ry :3S 001: 3S -6.085395216 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.129 0.000 0.000 426.129 :1S 002: 1S -860.325474372 Ry :2S 002: 2S -108.457597990 Ry :2PP002: 2P* -96.814188481 Ry :2P 002: 2P -94.126898998 Ry :3S 002: 3S -13.214195281 Ry :3PP002: 3P* -9.303136077 Ry :3P 002: 3P -8.934075436 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265980775 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838808 0.000000 14883.121927 14888.960735 :RTO002: 2 39.078841 0.000000 34991.584745 35030.663586 :RTO003: 3 50.243718 0.000000 823.004822 873.248540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0004857 for atom 1 spin 1) 0.0002283 :BIG check (qbig,qrms,qtot) 0.162D-03 0.212D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000662 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001099 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0029 Expected 0.0117 Next 0.0101 All 1.0041 :INFO : Bounds 0.601D-01 0.200D+00 0.986D+01 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 3.764 RED 1.003 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.601D-01 0.101D-01 :DIRP : |BROYD|= 0.956D-05 |PRATT|= 0.677D-04 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.239D-04 |PRATT|= 0.332D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.893 0.000 0.000 -117.893 partial forces :FOR003: 3.ATOM 97.789 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.893 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.893000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.789000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21465 *10**21 V / m**2 V20 TOT/SRF= 0.18589 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10732 0.00000 0.00000 -0.10732 0.00000 0.00000 0.00000 -0.10732 0.00000 0.00000 -0.10732 0.00000 0.00000 0.00000 0.21465 0.00000 0.00000 0.21465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73953 *10**21 V / m**2 V20 TOT/SRF= -1.50648 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86977 0.00000 0.00000 0.86977 0.00000 0.00000 0.00000 0.86977 0.00000 0.00000 0.86977 0.00000 0.00000 0.00000 -1.73953 0.00000 0.00000 -1.73953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51137 *10**21 V / m**2 V20 TOT/SRF= -0.44286 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51137 0.00000 0.00000 -0.51137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.998 0.000 0.000 -543.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.465 0.000 0.000 -156.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905150E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274784E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274784E-01 :DEN : DENSITY INTEGRALS = -6269.140722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31605 -0.56188 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970579 -3.5970579 -3.5918547 -3.5918547 -3.5869442 :EIG00006: -3.5858097 -3.4738406 -3.4735594 -2.2206983 -2.2205833 :EIG00011: -2.2199891 -2.2199677 -2.2199462 -2.2199462 -2.2198559 :EIG00016: -2.2198559 -2.2189611 -2.2189230 -1.4116413 -1.4116413 :EIG00021: -1.4104128 -1.4100539 -1.4100539 -1.4087697 -0.5270385 :EIG00026: -0.4353753 -0.0143248 0.0532173 0.0978075 0.0978075 :EIG00031: 0.1387769 0.1765858 0.1765858 0.2459353 0.2478728 :EIG00036: 0.2869476 0.3135578 0.3135578 0.3300311 0.4281332 :EIG00041: 0.4752828 0.5163857 0.5163857 0.6301041 0.6611403 :EIG00046: 0.7265613 0.7983280 0.7983280 0.8242910 0.9734812 :EIG00051: 1.0542390 1.1097795 1.1259612 1.1259612 1.1567284 :EIG00056: 1.1567284 1.2010062 1.2391389 1.2898522 1.4046568 :EIG00061: 1.4046568 1.4630340 1.4630340 1.4714243 1.5007716 :EIG00066: 1.5787837 1.5993894 1.6442030 1.6442030 1.7027812 :EIG00071: 1.7306020 1.8856641 1.9289779 1.9375153 1.9375153 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136482 2.00000000 :BAN00031: 31 0.107390 0.179220 2.00000000 :BAN00032: 32 0.126235 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212214 2.00000000 :BAN00034: 34 0.182610 0.247200 2.00000000 :BAN00035: 35 0.188269 0.284119 2.00000000 :BAN00036: 36 0.189488 0.286954 2.00000000 :BAN00037: 37 0.238520 0.315359 1.92239385 :BAN00038: 38 0.238520 0.315796 1.89217410 :BAN00039: 39 0.268268 0.406315 0.10466830 :BAN00040: 40 0.268464 0.429878 0.08076375 :BAN00041: 41 0.351700 0.512957 0.00000000 :BAN00042: 42 0.351700 0.516386 0.00000000 :BAN00043: 43 0.515082 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615259 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1323 4.3183 0.0000 1.3387 1.2604 1.2016 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.255800 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0546 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734456 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490722 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986137571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477714 Ry :2S 001: 2S -59.416064498 Ry :2PP001: 2P* -51.118339578 Ry :2P 001: 2P -50.200911409 Ry :3S 001: 3S -6.085395592 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.116 0.000 0.000 426.116 :1S 002: 1S -860.325476145 Ry :2S 002: 2S -108.457599620 Ry :2PP002: 2P* -96.814190136 Ry :2P 002: 2P -94.126900649 Ry :3S 002: 3S -13.214196486 Ry :3PP002: 3P* -9.303137271 Ry :3P 002: 3P -8.934076619 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265980329 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838802 0.000000 14883.121940 14888.960742 :RTO002: 2 39.078855 0.000000 34991.584769 35030.663624 :RTO003: 3 50.243714 0.000000 823.004825 873.248539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001837 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0004815 for atom 1 spin 1) 0.0002263 :BIG check (qbig,qrms,qtot) 0.160D-03 0.210D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000660 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001090 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9945 Expected 0.0101 Next 0.1417 All 0.9921 :INFO : Bounds 0.606D-01 0.200D+00 0.706D+00 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.995 PRED 0.010 NEXT 0.142 :INFO : DMIXM and Projections 0.606D-01 0.142D+00 :DIRP : |BROYD|= 0.798D-03 |PRATT|= 0.770D-04 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.334D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.882 0.000 0.000 -117.882 partial forces :FOR003: 3.ATOM 97.793 0.000 0.000 -97.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.793000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22719 *10**21 V / m**2 V20 TOT/SRF= 0.19676 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11360 0.00000 0.00000 -0.11360 0.00000 0.00000 0.00000 -0.11360 0.00000 0.00000 -0.11360 0.00000 0.00000 0.00000 0.22719 0.00000 0.00000 0.22719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73715 *10**21 V / m**2 V20 TOT/SRF= -1.50442 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86857 0.00000 0.00000 0.86857 0.00000 0.00000 0.00000 0.86857 0.00000 0.00000 0.86857 0.00000 0.00000 0.00000 -1.73715 0.00000 0.00000 -1.73715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.348 0.000 0.000 -542.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.828 0.000 0.000 -156.828 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :DEN : DENSITY INTEGRALS = -6269.134458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39351 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970741 -3.5970741 -3.5918714 -3.5918714 -3.5869740 :EIG00006: -3.5858396 -3.4738732 -3.4735921 -2.2207534 -2.2206385 :EIG00011: -2.2200442 -2.2200228 -2.2200012 -2.2200012 -2.2199110 :EIG00016: -2.2199110 -2.2190164 -2.2189782 -1.4116749 -1.4116749 :EIG00021: -1.4104428 -1.4100874 -1.4100874 -1.4087996 -0.5270272 :EIG00026: -0.4353837 -0.0143298 0.0532392 0.0978128 0.0978128 :EIG00031: 0.1387951 0.1765926 0.1765926 0.2459263 0.2478504 :EIG00036: 0.2869542 0.3135608 0.3135608 0.3300269 0.4281159 :EIG00041: 0.4752603 0.5163611 0.5163611 0.6301129 0.6611304 :EIG00046: 0.7265566 0.7983134 0.7983134 0.8242897 0.9734441 :EIG00051: 1.0542255 1.1097534 1.1259921 1.1259921 1.1567082 :EIG00056: 1.1567082 1.2009889 1.2391399 1.2898086 1.4046312 :EIG00061: 1.4046312 1.4630383 1.4630383 1.4713962 1.5008173 :EIG00066: 1.5787705 1.5994082 1.6441767 1.6441767 1.7027596 :EIG00071: 1.7305914 1.8856780 1.9289744 1.9375066 1.9375066 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083866 0.136484 2.00000000 :BAN00031: 31 0.107395 0.179231 2.00000000 :BAN00032: 32 0.126245 0.179231 2.00000000 :BAN00033: 33 0.158862 0.212222 2.00000000 :BAN00034: 34 0.182625 0.247192 2.00000000 :BAN00035: 35 0.188293 0.284097 2.00000000 :BAN00036: 36 0.189488 0.286960 2.00000000 :BAN00037: 37 0.238514 0.315364 1.92238402 :BAN00038: 38 0.238514 0.315800 1.89215237 :BAN00039: 39 0.268260 0.406299 0.10470282 :BAN00040: 40 0.268456 0.429863 0.08076079 :BAN00041: 41 0.351688 0.512932 0.00000000 :BAN00042: 42 0.351688 0.516361 0.00000000 :BAN00043: 43 0.515064 0.681140 0.00000000 :BAN00044: 44 0.538870 0.751368 0.00000000 :BAN00045: 45 0.615240 0.784074 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2155 0.0277 2.1323 4.3182 0.0000 1.3387 1.2603 1.2016 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1463 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.252049 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0892 1.6122 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.733715 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490836 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987920016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8428023078 = 26.1229782635 sum_i Sigma_oo(i)*n(i)/2= 81.5999054979 *n/2= 81.592597905 :EORB -0.698207135902 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492571176 Ry :2S 001: 2S -59.416163727 Ry :2PP001: 2P* -51.118439377 Ry :2P 001: 2P -50.201011132 Ry :3S 001: 3S -6.085422735 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.236 0.000 0.000 425.236 :1S 002: 1S -860.325548851 Ry :2S 002: 2S -108.457665217 Ry :2PP002: 2P* -96.814256688 Ry :2P 002: 2P -94.126967078 Ry :3S 002: 3S -13.214254191 Ry :3PP002: 3P* -9.303194688 Ry :3P 002: 3P -8.934133810 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.770 0.000 0.000 58.770 :1S 003: 1S -75.266010355 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838205 0.000000 14883.122494 14888.960699 :RTO002: 2 39.079572 0.000000 34991.585889 35030.665461 :RTO003: 3 50.244116 0.000000 823.004969 873.249085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0000469 for atom 1 spin 1) 0.0000355 :BIG check (qbig,qrms,qtot) 0.156D-04 0.273D-04 0.355D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00389 DISTAN 0.0000252 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000135 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.2834 Expected 0.1417 Next 0.9102 All 0.1450 :INFO : Bounds 0.121D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 0.283 PRED 0.142 NEXT 0.910 :INFO : DMIXM and Projections 0.110D+00 0.910D+00 :DIRP : |BROYD|= 0.588D-04 |PRATT|= 0.480D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.875D-04 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.891589 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.112 0.000 0.000 -117.112 partial forces :FOR003: 3.ATOM 98.058 0.000 0.000 -98.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.112 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.058 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.058000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22637 *10**21 V / m**2 V20 TOT/SRF= 0.19604 -0.01886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11319 0.00000 0.00000 -0.11319 0.00000 0.00000 0.00000 -0.11319 0.00000 0.00000 -0.11319 0.00000 0.00000 0.00000 0.22637 0.00000 0.00000 0.22637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73727 *10**21 V / m**2 V20 TOT/SRF= -1.50452 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86863 0.00000 0.00000 0.86863 0.00000 0.00000 0.00000 0.86863 0.00000 0.00000 0.86863 0.00000 0.00000 0.00000 -1.73727 0.00000 0.00000 -1.73727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.573 0.000 0.000 -542.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.804 0.000 0.000 -156.804 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180125E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180125E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907509E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274769E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274769E-01 :DEN : DENSITY INTEGRALS = -6269.133817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39351 v5,v5c,v5x -1.31597 -0.56177 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970856 -3.5970856 -3.5918829 -3.5918829 -3.5869854 :EIG00006: -3.5858511 -3.4738698 -3.4735886 -2.2207557 -2.2206408 :EIG00011: -2.2200465 -2.2200251 -2.2200033 -2.2200033 -2.2199130 :EIG00016: -2.2199130 -2.2190183 -2.2189801 -1.4116715 -1.4116715 :EIG00021: -1.4104392 -1.4100840 -1.4100840 -1.4087961 -0.5270294 :EIG00026: -0.4353858 -0.0143307 0.0532348 0.0978063 0.0978063 :EIG00031: 0.1387867 0.1765875 0.1765875 0.2459175 0.2478439 :EIG00036: 0.2869444 0.3135539 0.3135539 0.3300164 0.4281144 :EIG00041: 0.4752606 0.5163562 0.5163562 0.6301090 0.6611281 :EIG00046: 0.7265551 0.7983140 0.7983140 0.8242887 0.9734452 :EIG00051: 1.0542260 1.1097535 1.1259907 1.1259907 1.1567083 :EIG00056: 1.1567083 1.2009878 1.2391390 1.2898101 1.4046307 :EIG00061: 1.4046307 1.4630376 1.4630376 1.4713964 1.5008155 :EIG00066: 1.5787691 1.5994070 1.6441782 1.6441782 1.7027593 :EIG00071: 1.7305918 1.8856784 1.9289745 1.9375068 1.9375068 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083863 0.136480 2.00000000 :BAN00031: 31 0.107389 0.179230 2.00000000 :BAN00032: 32 0.126239 0.179230 2.00000000 :BAN00033: 33 0.158857 0.212213 2.00000000 :BAN00034: 34 0.182618 0.247182 2.00000000 :BAN00035: 35 0.188287 0.284091 2.00000000 :BAN00036: 36 0.189480 0.286950 2.00000000 :BAN00037: 37 0.238506 0.315357 1.92239121 :BAN00038: 38 0.238506 0.315794 1.89216188 :BAN00039: 39 0.268250 0.406294 0.10470706 :BAN00040: 40 0.268447 0.429860 0.08075921 :BAN00041: 41 0.351679 0.512927 0.00000000 :BAN00042: 42 0.351679 0.516356 0.00000000 :BAN00043: 43 0.515064 0.681141 0.00000000 :BAN00044: 44 0.538870 0.751367 0.00000000 :BAN00045: 45 0.615238 0.784072 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4507 6.2143 0.0277 2.1324 4.3182 0.0000 1.3383 1.2572 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1452 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.201766 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745749 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254971 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490187 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986643201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492585897 Ry :2S 001: 2S -59.416179928 Ry :2PP001: 2P* -51.118455477 Ry :2P 001: 2P -50.201027239 Ry :3S 001: 3S -6.085434678 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.381 0.000 0.000 425.381 :1S 002: 1S -860.325548627 Ry :2S 002: 2S -108.457665175 Ry :2PP002: 2P* -96.814256565 Ry :2P 002: 2P -94.126966966 Ry :3S 002: 3S -13.214256246 Ry :3PP002: 3P* -9.303196763 Ry :3P 002: 3P -8.934135926 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.767 0.000 0.000 58.767 :1S 003: 1S -75.266005722 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838587 0.000000 14883.122646 14888.961233 :RTO002: 2 39.081853 0.000000 34991.585786 35030.667639 :RTO003: 3 50.244290 0.000000 823.004955 873.249245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5786466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001173 :DIS : CHARGE DISTANCE ( 0.0007607 for atom 1 spin 1) 0.0004216 :BIG check (qbig,qrms,qtot) 0.254D-03 0.352D-03 0.422D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00389 DISTAN 0.0001238 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002366 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 12.8599 Expected 0.9102 Next 0.0600 All 14.8668 :INFO : Bounds 0.549D-01 0.200D+00 0.167D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 12.860 PRED 0.910 NEXT 0.060 :INFO : DMIXM and Projections 0.549D-01 0.600D-01 :DIRP : |BROYD|= 0.353D-04 |PRATT|= 0.119D-03 ANGLE= 123.4 DEGREES :DIRB : |BROYD|= 0.902D-04 |PRATT|= 0.651D-03 ANGLE= 140.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.192 0.000 0.000 -117.192 partial forces :FOR003: 3.ATOM 98.037 0.000 0.000 -98.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.192 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.037 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.192000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.037000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22752 *10**21 V / m**2 V20 TOT/SRF= 0.19704 -0.01886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11376 0.00000 0.00000 -0.11376 0.00000 0.00000 0.00000 -0.11376 0.00000 0.00000 -0.11376 0.00000 0.00000 0.00000 0.22752 0.00000 0.00000 0.22752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73708 *10**21 V / m**2 V20 TOT/SRF= -1.50436 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86854 0.00000 0.00000 0.86854 0.00000 0.00000 0.00000 0.86854 0.00000 0.00000 0.86854 0.00000 0.00000 0.00000 -1.73708 0.00000 0.00000 -1.73708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.376 0.000 0.000 -542.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.834 0.000 0.000 -156.834 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274767E-01 :DEN : DENSITY INTEGRALS = -6269.133911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39351 v5,v5c,v5x -1.31597 -0.56176 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63653 -0.60170 v5,v5c,v5x 0.03484 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970789 -3.5970789 -3.5918763 -3.5918763 -3.5869796 :EIG00006: -3.5858453 -3.4738734 -3.4735923 -2.2207573 -2.2206423 :EIG00011: -2.2200480 -2.2200267 -2.2200050 -2.2200050 -2.2199147 :EIG00016: -2.2199147 -2.2190200 -2.2189818 -1.4116752 -1.4116752 :EIG00021: -1.4104428 -1.4100877 -1.4100877 -1.4087996 -0.5270276 :EIG00026: -0.4353851 -0.0143303 0.0532387 0.0978106 0.0978106 :EIG00031: 0.1387931 0.1765910 0.1765910 0.2459226 0.2478469 :EIG00036: 0.2869511 0.3135584 0.3135584 0.3300230 0.4281145 :EIG00041: 0.4752593 0.5163579 0.5163579 0.6301119 0.6611291 :EIG00046: 0.7265557 0.7983129 0.7983129 0.8242891 0.9734428 :EIG00051: 1.0542251 1.1097521 1.1259930 1.1259930 1.1567073 :EIG00056: 1.1567073 1.2009875 1.2391395 1.2898071 1.4046297 :EIG00061: 1.4046297 1.4630381 1.4630381 1.4713948 1.5008188 :EIG00066: 1.5787694 1.5994085 1.6441760 1.6441760 1.7027585 :EIG00071: 1.7305910 1.8856788 1.9289742 1.9375062 1.9375062 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083866 0.136483 2.00000000 :BAN00031: 31 0.107393 0.179231 2.00000000 :BAN00032: 32 0.126243 0.179231 2.00000000 :BAN00033: 33 0.158860 0.212220 2.00000000 :BAN00034: 34 0.182623 0.247188 2.00000000 :BAN00035: 35 0.188291 0.284094 2.00000000 :BAN00036: 36 0.189485 0.286957 2.00000000 :BAN00037: 37 0.238511 0.315361 1.92238452 :BAN00038: 38 0.238511 0.315798 1.89215250 :BAN00039: 39 0.268256 0.406297 0.10470422 :BAN00040: 40 0.268453 0.429861 0.08075876 :BAN00041: 41 0.351685 0.512929 0.00000000 :BAN00042: 42 0.351685 0.516358 0.00000000 :BAN00043: 43 0.515063 0.681138 0.00000000 :BAN00044: 44 0.538868 0.751367 0.00000000 :BAN00045: 45 0.615238 0.784073 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4507 6.2143 0.0277 2.1324 4.3182 0.0000 1.3383 1.2572 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1451 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.201623 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745761 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490205 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986557691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492580794 Ry :2S 001: 2S -59.416174364 Ry :2PP001: 2P* -51.118449981 Ry :2P 001: 2P -50.201021736 Ry :3S 001: 3S -6.085428341 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.262 0.000 0.000 425.262 :1S 002: 1S -860.325552556 Ry :2S 002: 2S -108.457668596 Ry :2PP002: 2P* -96.814260087 Ry :2P 002: 2P -94.126970475 Ry :3S 002: 3S -13.214258051 Ry :3PP002: 3P* -9.303198544 Ry :3P 002: 3P -8.934137672 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.774 0.000 0.000 58.774 :1S 003: 1S -75.266009780 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838554 0.000000 14883.122581 14888.961135 :RTO002: 2 39.081871 0.000000 34991.585898 35030.667768 :RTO003: 3 50.244343 0.000000 823.004969 873.249312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5786956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003972 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001238 :DIS : CHARGE DISTANCE ( 0.0007930 for atom 1 spin 1) 0.0004380 :BIG check (qbig,qrms,qtot) 0.264D-03 0.366D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00388 DISTAN 0.0001266 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002418 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 1.0226 Expected 0.0600 Next 0.0528 All 1.0222 :INFO : Bounds 0.537D-01 0.200D+00 0.189D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 3.884 RED 1.023 PRED 0.060 NEXT 0.053 :INFO : DMIXM and Projections 0.537D-01 0.528D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.119D-03 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.442D-03 |PRATT|= 0.652D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.114 0.000 0.000 -117.114 partial forces :FOR003: 3.ATOM 98.060 0.000 0.000 -98.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.114 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.060000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.22421 *10**21 V / m**2 V20 TOT/SRF= 0.19417 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11211 0.00000 0.00000 -0.11211 0.00000 0.00000 0.00000 -0.11211 0.00000 0.00000 -0.11211 0.00000 0.00000 0.00000 0.22421 0.00000 0.00000 0.22421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73767 *10**21 V / m**2 V20 TOT/SRF= -1.50486 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86883 0.00000 0.00000 0.86883 0.00000 0.00000 0.00000 0.86883 0.00000 0.00000 0.86883 0.00000 0.00000 0.00000 -1.73767 0.00000 0.00000 -1.73767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51130 *10**21 V / m**2 V20 TOT/SRF= -0.44280 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 -0.51130 0.00000 0.00000 -0.51130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.840 0.000 0.000 -542.840 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.756 0.000 0.000 -156.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274774E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274774E-01 :DEN : DENSITY INTEGRALS = -6269.134352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41193 -0.39351 v5,v5c,v5x -1.31598 -0.56179 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970873 -3.5970873 -3.5918846 -3.5918846 -3.5869850 :EIG00006: -3.5858506 -3.4738651 -3.4735840 -2.2207501 -2.2206352 :EIG00011: -2.2200409 -2.2200195 -2.2199976 -2.2199976 -2.2199073 :EIG00016: -2.2199073 -2.2190125 -2.2189743 -1.4116668 -1.4116668 :EIG00021: -1.4104348 -1.4100793 -1.4100793 -1.4087916 -0.5270312 :EIG00026: -0.4353854 -0.0143303 0.0532309 0.0978040 0.0978040 :EIG00031: 0.1387820 0.1765854 0.1765854 0.2459162 0.2478448 :EIG00036: 0.2869405 0.3135518 0.3135518 0.3300135 0.4281160 :EIG00041: 0.4752634 0.5163577 0.5163577 0.6301069 0.6611289 :EIG00046: 0.7265554 0.7983159 0.7983159 0.8242887 0.9734503 :EIG00051: 1.0542279 1.1097567 1.1259869 1.1259869 1.1567107 :EIG00056: 1.1567107 1.2009895 1.2391387 1.2898154 1.4046335 :EIG00061: 1.4046335 1.4630370 1.4630370 1.4714000 1.5008100 :EIG00066: 1.5787702 1.5994047 1.6441818 1.6441818 1.7027620 :EIG00071: 1.7305934 1.8856772 1.9289750 1.9375080 1.9375080 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083860 0.136479 2.00000000 :BAN00031: 31 0.107387 0.179229 2.00000000 :BAN00032: 32 0.126236 0.179229 2.00000000 :BAN00033: 33 0.158855 0.212210 2.00000000 :BAN00034: 34 0.182614 0.247181 2.00000000 :BAN00035: 35 0.188282 0.284092 2.00000000 :BAN00036: 36 0.189478 0.286946 2.00000000 :BAN00037: 37 0.238504 0.315354 1.92238812 :BAN00038: 38 0.238504 0.315791 1.89215903 :BAN00039: 39 0.268249 0.406295 0.10469776 :BAN00040: 40 0.268445 0.429862 0.08075509 :BAN00041: 41 0.351678 0.512929 0.00000000 :BAN00042: 42 0.351678 0.516358 0.00000000 :BAN00043: 43 0.515066 0.681146 0.00000000 :BAN00044: 44 0.538875 0.751366 0.00000000 :BAN00045: 45 0.615240 0.784070 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106756 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4507 6.2144 0.0277 2.1324 4.3182 0.0000 1.3383 1.2572 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1452 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.202366 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745799 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986520350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492579060 Ry :2S 001: 2S -59.416173221 Ry :2PP001: 2P* -51.118448631 Ry :2P 001: 2P -50.201020408 Ry :3S 001: 3S -6.085435141 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.534 0.000 0.000 425.534 :1S 002: 1S -860.325540019 Ry :2S 002: 2S -108.457657463 Ry :2PP002: 2P* -96.814248710 Ry :2P 002: 2P -94.126959129 Ry :3S 002: 3S -13.214250255 Ry :3PP002: 3P* -9.303190812 Ry :3P 002: 3P -8.934130018 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.755 0.000 0.000 58.755 :1S 003: 1S -75.266001201 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838655 0.000000 14883.122643 14888.961298 :RTO002: 2 39.081785 0.000000 34991.585608 35030.667394 :RTO003: 3 50.244229 0.000000 823.004932 873.249161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5786268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003710 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001119 :DIS : CHARGE DISTANCE ( 0.0007376 for atom 1 spin 1) 0.0004068 :BIG check (qbig,qrms,qtot) 0.246D-03 0.340D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00393 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002296 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9384 Expected 0.0528 Next 0.0381 All 0.9486 :INFO : Bounds 0.567D-01 0.200D+00 0.262D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.938 PRED 0.053 NEXT 0.038 :INFO : DMIXM and Projections 0.567D-01 0.381D-01 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.118D-03 ANGLE= 61.8 DEGREES :DIRB : |BROYD|= 0.385D-03 |PRATT|= 0.652D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894797 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.306 0.000 0.000 -117.306 partial forces :FOR003: 3.ATOM 98.001 0.000 0.000 -98.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.306 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.001000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.21943 *10**21 V / m**2 V20 TOT/SRF= 0.19003 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10972 0.00000 0.00000 -0.10972 0.00000 0.00000 0.00000 -0.10972 0.00000 0.00000 -0.10972 0.00000 0.00000 0.00000 0.21943 0.00000 0.00000 0.21943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73861 *10**21 V / m**2 V20 TOT/SRF= -1.50568 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86931 0.00000 0.00000 0.86931 0.00000 0.00000 0.00000 0.86931 0.00000 0.00000 0.86931 0.00000 0.00000 0.00000 -1.73861 0.00000 0.00000 -1.73861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51156 *10**21 V / m**2 V20 TOT/SRF= -0.44302 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 -0.51156 0.00000 0.00000 -0.51156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.203 0.000 0.000 -543.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.718 0.000 0.000 -156.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179644E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :DEN : DENSITY INTEGRALS = -6269.134567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41194 -0.39351 v5,v5c,v5x -1.31599 -0.56179 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970927 -3.5970927 -3.5918900 -3.5918900 -3.5869850 :EIG00006: -3.5858506 -3.4738612 -3.4735801 -2.2207481 -2.2206331 :EIG00011: -2.2200388 -2.2200175 -2.2199951 -2.2199951 -2.2199048 :EIG00016: -2.2199048 -2.2190099 -2.2189717 -1.4116630 -1.4116630 :EIG00021: -1.4104308 -1.4100755 -1.4100755 -1.4087877 -0.5270326 :EIG00026: -0.4353857 -0.0143288 0.0532274 0.0978016 0.0978016 :EIG00031: 0.1387764 0.1765833 0.1765833 0.2459145 0.2478452 :EIG00036: 0.2869339 0.3135496 0.3135496 0.3300078 0.4281172 :EIG00041: 0.4752667 0.5163576 0.5163576 0.6301045 0.6611305 :EIG00046: 0.7265558 0.7983180 0.7983180 0.8242895 0.9734576 :EIG00051: 1.0542307 1.1097602 1.1259850 1.1259850 1.1567129 :EIG00056: 1.1567129 1.2009904 1.2391387 1.2898187 1.4046357 :EIG00061: 1.4046357 1.4630370 1.4630370 1.4714049 1.5008073 :EIG00066: 1.5787709 1.5994037 1.6441859 1.6441859 1.7027657 :EIG00071: 1.7305956 1.8856782 1.9289758 1.9375094 1.9375094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083858 0.136477 2.00000000 :BAN00031: 31 0.107384 0.179229 2.00000000 :BAN00032: 32 0.126232 0.179229 2.00000000 :BAN00033: 33 0.158852 0.212206 2.00000000 :BAN00034: 34 0.182610 0.247179 2.00000000 :BAN00035: 35 0.188280 0.284092 2.00000000 :BAN00036: 36 0.189475 0.286940 2.00000000 :BAN00037: 37 0.238502 0.315352 1.92238737 :BAN00038: 38 0.238502 0.315789 1.89216134 :BAN00039: 39 0.268246 0.406294 0.10469568 :BAN00040: 40 0.268442 0.429862 0.08075562 :BAN00041: 41 0.351675 0.512929 0.00000000 :BAN00042: 42 0.351675 0.516358 0.00000000 :BAN00043: 43 0.515068 0.681151 0.00000000 :BAN00044: 44 0.538880 0.751366 0.00000000 :BAN00045: 45 0.615241 0.784070 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4507 6.2144 0.0277 2.1324 4.3182 0.0000 1.3383 1.2572 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1452 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.203934 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745685 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254962 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490179 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986514963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492574136 Ry :2S 001: 2S -59.416171601 Ry :2PP001: 2P* -51.118446544 Ry :2P 001: 2P -50.201018363 Ry :3S 001: 3S -6.085438605 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.774 0.000 0.000 425.774 :1S 002: 1S -860.325534013 Ry :2S 002: 2S -108.457652060 Ry :2PP002: 2P* -96.814243164 Ry :2P 002: 2P -94.126953599 Ry :3S 002: 3S -13.214247703 Ry :3PP002: 3P* -9.303188302 Ry :3P 002: 3P -8.934127571 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.265997943 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838689 0.000000 14883.122791 14888.961479 :RTO002: 2 39.081790 0.000000 34991.585331 35030.667121 :RTO003: 3 50.244179 0.000000 823.004891 873.249070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5785876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001057 :DIS : CHARGE DISTANCE ( 0.0007084 for atom 1 spin 1) 0.0003955 :BIG check (qbig,qrms,qtot) 0.236D-03 0.330D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0001126 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002206 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.9600 Expected 0.0381 Next 0.0197 All 0.9610 :INFO : Bounds 0.589D-01 0.200D+00 0.507D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 0.960 PRED 0.038 NEXT 0.020 :INFO : DMIXM and Projections 0.589D-01 0.197D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.118D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.571D-03 |PRATT|= 0.652D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.429 0.000 0.000 -117.429 partial forces :FOR003: 3.ATOM 97.974 0.000 0.000 -97.974 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.429 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.974 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.429000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.974000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.21223 *10**21 V / m**2 V20 TOT/SRF= 0.18380 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 0.00000 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 0.00000 0.00000 0.00000 0.21223 0.00000 0.00000 0.21223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74010 *10**21 V / m**2 V20 TOT/SRF= -1.50697 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87005 0.00000 0.00000 0.87005 0.00000 0.00000 0.00000 0.87005 0.00000 0.00000 0.87005 0.00000 0.00000 0.00000 -1.74010 0.00000 0.00000 -1.74010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51195 *10**21 V / m**2 V20 TOT/SRF= -0.44336 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25598 0.00000 0.00000 0.25598 0.00000 0.00000 0.00000 0.25598 0.00000 0.00000 0.25598 0.00000 0.00000 0.00000 -0.51195 0.00000 0.00000 -0.51195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.677 0.000 0.000 -543.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.677 0.000 0.000 -156.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274844E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274844E-01 :DEN : DENSITY INTEGRALS = -6269.134753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41194 -0.39351 v5,v5c,v5x -1.31601 -0.56180 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971004 -3.5971004 -3.5918977 -3.5918977 -3.5869841 :EIG00006: -3.5858497 -3.4738572 -3.4735761 -2.2207467 -2.2206317 :EIG00011: -2.2200374 -2.2200160 -2.2199930 -2.2199930 -2.2199028 :EIG00016: -2.2199028 -2.2190076 -2.2189694 -1.4116591 -1.4116591 :EIG00021: -1.4104266 -1.4100717 -1.4100717 -1.4087835 -0.5270338 :EIG00026: -0.4353860 -0.0143265 0.0532234 0.0977993 0.0977993 :EIG00031: 0.1387694 0.1765811 0.1765811 0.2459130 0.2478460 :EIG00036: 0.2869250 0.3135476 0.3135476 0.3300001 0.4281186 :EIG00041: 0.4752710 0.5163575 0.5163575 0.6301017 0.6611333 :EIG00046: 0.7265567 0.7983206 0.7983206 0.8242908 0.9734678 :EIG00051: 1.0542344 1.1097648 1.1259837 1.1259837 1.1567156 :EIG00056: 1.1567156 1.2009915 1.2391391 1.2898217 1.4046383 :EIG00061: 1.4046383 1.4630374 1.4630374 1.4714117 1.5008054 :EIG00066: 1.5787716 1.5994032 1.6441910 1.6441910 1.7027708 :EIG00071: 1.7305987 1.8856804 1.9289771 1.9375113 1.9375113 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083856 0.136474 2.00000000 :BAN00031: 31 0.107382 0.179230 2.00000000 :BAN00032: 32 0.126229 0.179230 2.00000000 :BAN00033: 33 0.158849 0.212200 2.00000000 :BAN00034: 34 0.182607 0.247177 2.00000000 :BAN00035: 35 0.188277 0.284092 2.00000000 :BAN00036: 36 0.189472 0.286931 2.00000000 :BAN00037: 37 0.238500 0.315350 1.92238507 :BAN00038: 38 0.238500 0.315787 1.89216342 :BAN00039: 39 0.268243 0.406293 0.10469406 :BAN00040: 40 0.268439 0.429863 0.08075744 :BAN00041: 41 0.351672 0.512929 0.00000000 :BAN00042: 42 0.351672 0.516358 0.00000000 :BAN00043: 43 0.515072 0.681158 0.00000000 :BAN00044: 44 0.538886 0.751367 0.00000000 :BAN00045: 45 0.615243 0.784069 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4507 6.2144 0.0277 2.1324 4.3182 0.0000 1.3383 1.2573 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1452 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.206457 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848922 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745472 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490198 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986535993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492566937 Ry :2S 001: 2S -59.416170106 Ry :2PP001: 2P* -51.118444286 Ry :2P 001: 2P -50.201016173 Ry :3S 001: 3S -6.085443390 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.098 0.000 0.000 426.098 :1S 002: 1S -860.325528107 Ry :2S 002: 2S -108.457646603 Ry :2PP002: 2P* -96.814237570 Ry :2P 002: 2P -94.126948019 Ry :3S 002: 3S -13.214245609 Ry :3PP002: 3P* -9.303186260 Ry :3P 002: 3P -8.934125607 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.732 0.000 0.000 58.732 :1S 003: 1S -75.265995128 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838716 0.000000 14883.123030 14888.961746 :RTO002: 2 39.081816 0.000000 34991.584960 35030.666775 :RTO003: 3 50.244128 0.000000 823.004833 873.248960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5785359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000986 :DIS : CHARGE DISTANCE ( 0.0006709 for atom 1 spin 1) 0.0003832 :BIG check (qbig,qrms,qtot) 0.224D-03 0.317D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0001073 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002080 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 0.9480 Expected 0.0197 Next 0.0199 All 0.9429 :INFO : Bounds 0.625D-01 0.200D+00 0.501D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 0.948 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.625D-01 0.199D-01 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.120D-03 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.652D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806484 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.579 0.000 0.000 -117.579 partial forces :FOR003: 3.ATOM 97.945 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.579 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.945 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.945000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.21176 *10**21 V / m**2 V20 TOT/SRF= 0.18339 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10588 0.00000 0.00000 -0.10588 0.00000 0.00000 0.00000 -0.10588 0.00000 0.00000 -0.10588 0.00000 0.00000 0.00000 0.21176 0.00000 0.00000 0.21176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74028 *10**21 V / m**2 V20 TOT/SRF= -1.50713 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87014 0.00000 0.00000 0.87014 0.00000 0.00000 0.00000 0.87014 0.00000 0.00000 0.87014 0.00000 0.00000 0.00000 -1.74028 0.00000 0.00000 -1.74028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51197 *10**21 V / m**2 V20 TOT/SRF= -0.44338 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 -0.51197 0.00000 0.00000 -0.51197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.705 0.000 0.000 -543.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.675 0.000 0.000 -156.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274847E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274847E-01 :DEN : DENSITY INTEGRALS = -6269.134754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41195 -0.39351 v5,v5c,v5x -1.31601 -0.56181 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971020 -3.5971020 -3.5918993 -3.5918993 -3.5869850 :EIG00006: -3.5858506 -3.4738567 -3.4735756 -2.2207459 -2.2206309 :EIG00011: -2.2200366 -2.2200152 -2.2199922 -2.2199922 -2.2199020 :EIG00016: -2.2199020 -2.2190068 -2.2189686 -1.4116587 -1.4116587 :EIG00021: -1.4104262 -1.4100712 -1.4100712 -1.4087830 -0.5270338 :EIG00026: -0.4353857 -0.0143266 0.0532224 0.0977986 0.0977986 :EIG00031: 0.1387677 0.1765807 0.1765807 0.2459121 0.2478454 :EIG00036: 0.2869231 0.3135468 0.3135468 0.3299984 0.4281186 :EIG00041: 0.4752714 0.5163575 0.5163575 0.6301010 0.6611333 :EIG00046: 0.7265568 0.7983208 0.7983208 0.8242909 0.9734685 :EIG00051: 1.0542345 1.1097652 1.1259833 1.1259833 1.1567158 :EIG00056: 1.1567158 1.2009917 1.2391392 1.2898222 1.4046386 :EIG00061: 1.4046386 1.4630374 1.4630374 1.4714122 1.5008047 :EIG00066: 1.5787715 1.5994030 1.6441914 1.6441914 1.7027711 :EIG00071: 1.7305989 1.8856803 1.9289772 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083855 0.136474 2.00000000 :BAN00031: 31 0.107381 0.179230 2.00000000 :BAN00032: 32 0.126228 0.179230 2.00000000 :BAN00033: 33 0.158849 0.212199 2.00000000 :BAN00034: 34 0.182606 0.247176 2.00000000 :BAN00035: 35 0.188276 0.284092 2.00000000 :BAN00036: 36 0.189471 0.286929 2.00000000 :BAN00037: 37 0.238499 0.315349 1.92238522 :BAN00038: 38 0.238499 0.315786 1.89216398 :BAN00039: 39 0.268242 0.406293 0.10469355 :BAN00040: 40 0.268438 0.429863 0.08075725 :BAN00041: 41 0.351671 0.512929 0.00000000 :BAN00042: 42 0.351671 0.516357 0.00000000 :BAN00043: 43 0.515072 0.681158 0.00000000 :BAN00044: 44 0.538887 0.751367 0.00000000 :BAN00045: 45 0.615243 0.784069 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2144 0.0277 2.1324 4.3182 0.0000 1.3383 1.2573 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1452 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.206691 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745490 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490195 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986548379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492566728 Ry :2S 001: 2S -59.416170431 Ry :2PP001: 2P* -51.118444530 Ry :2P 001: 2P -50.201016425 Ry :3S 001: 3S -6.085444779 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.117 0.000 0.000 426.117 :1S 002: 1S -860.325527920 Ry :2S 002: 2S -108.457646279 Ry :2PP002: 2P* -96.814237281 Ry :2P 002: 2P -94.126947725 Ry :3S 002: 3S -13.214244772 Ry :3PP002: 3P* -9.303185426 Ry :3P 002: 3P -8.934124766 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.731 0.000 0.000 58.731 :1S 003: 1S -75.265994839 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838725 0.000000 14883.123040 14888.961766 :RTO002: 2 39.081797 0.000000 34991.584953 35030.666749 :RTO003: 3 50.244121 0.000000 823.004828 873.248949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5785251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806484 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003745 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000976 :DIS : CHARGE DISTANCE ( 0.0006613 for atom 1 spin 1) 0.0003778 :BIG check (qbig,qrms,qtot) 0.220D-03 0.313D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0001059 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002050 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9862 Expected 0.0199 Next 0.0177 All 0.9860 :INFO : Bounds 0.634D-01 0.200D+00 0.566D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 3.993 RED 0.986 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.634D-01 0.177D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.121D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.669D-03 |PRATT|= 0.652D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806559 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478022 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.588 0.000 0.000 -117.588 partial forces :FOR003: 3.ATOM 97.944 0.000 0.000 -97.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.588 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.944 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.944000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.20926 *10**21 V / m**2 V20 TOT/SRF= 0.18122 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10463 0.00000 0.00000 -0.10463 0.00000 0.00000 0.00000 -0.10463 0.00000 0.00000 -0.10463 0.00000 0.00000 0.00000 0.20926 0.00000 0.00000 0.20926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74128 *10**21 V / m**2 V20 TOT/SRF= -1.50799 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87064 0.00000 0.00000 0.87064 0.00000 0.00000 0.00000 0.87064 0.00000 0.00000 0.87064 0.00000 0.00000 0.00000 -1.74128 0.00000 0.00000 -1.74128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51207 *10**21 V / m**2 V20 TOT/SRF= -0.44347 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 -0.51207 0.00000 0.00000 -0.51207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.875 0.000 0.000 -543.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.654 0.000 0.000 -156.654 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274858E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274858E-01 :DEN : DENSITY INTEGRALS = -6269.134808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41195 -0.39351 v5,v5c,v5x -1.31602 -0.56182 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971121 -3.5971121 -3.5919094 -3.5919094 -3.5869902 :EIG00006: -3.5858558 -3.4738533 -3.4735721 -2.2207405 -2.2206256 :EIG00011: -2.2200312 -2.2200098 -2.2199869 -2.2199869 -2.2198966 :EIG00016: -2.2198966 -2.2190014 -2.2189632 -1.4116551 -1.4116551 :EIG00021: -1.4104230 -1.4100677 -1.4100677 -1.4087799 -0.5270346 :EIG00026: -0.4353842 -0.0143273 0.0532154 0.0977939 0.0977939 :EIG00031: 0.1387574 0.1765773 0.1765773 0.2459064 0.2478423 :EIG00036: 0.2869113 0.3135414 0.3135414 0.3299882 0.4281187 :EIG00041: 0.4752739 0.5163573 0.5163573 0.6300967 0.6611328 :EIG00046: 0.7265574 0.7983216 0.7983216 0.8242909 0.9734724 :EIG00051: 1.0542351 1.1097674 1.1259797 1.1259797 1.1567175 :EIG00056: 1.1567175 1.2009932 1.2391402 1.2898260 1.4046406 :EIG00061: 1.4046406 1.4630371 1.4630371 1.4714153 1.5007995 :EIG00066: 1.5787709 1.5994013 1.6441939 1.6441939 1.7027729 :EIG00071: 1.7305995 1.8856790 1.9289778 1.9375120 1.9375120 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083850 0.136472 2.00000000 :BAN00031: 31 0.107376 0.179229 2.00000000 :BAN00032: 32 0.126222 0.179229 2.00000000 :BAN00033: 33 0.158845 0.212190 2.00000000 :BAN00034: 34 0.182598 0.247170 2.00000000 :BAN00035: 35 0.188269 0.284089 2.00000000 :BAN00036: 36 0.189464 0.286917 2.00000000 :BAN00037: 37 0.238492 0.315344 1.92238643 :BAN00038: 38 0.238492 0.315781 1.89216778 :BAN00039: 39 0.268235 0.406290 0.10468987 :BAN00040: 40 0.268431 0.429862 0.08075591 :BAN00041: 41 0.351664 0.512929 0.00000000 :BAN00042: 42 0.351664 0.516357 0.00000000 :BAN00043: 43 0.515074 0.681163 0.00000000 :BAN00044: 44 0.538890 0.751367 0.00000000 :BAN00045: 45 0.615243 0.784067 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2145 0.0277 2.1324 4.3182 0.0000 1.3383 1.2573 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1453 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208084 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622210.0162 0.0096 0.5478 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745639 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986613335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492565239 Ry :2S 001: 2S -59.416171668 Ry :2PP001: 2P* -51.118445324 Ry :2P 001: 2P -50.201017260 Ry :3S 001: 3S -6.085453042 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.226 0.000 0.000 426.226 :1S 002: 1S -860.325525934 Ry :2S 002: 2S -108.457643667 Ry :2PP002: 2P* -96.814234846 Ry :2P 002: 2P -94.126945266 Ry :3S 002: 3S -13.214239279 Ry :3PP002: 3P* -9.303179951 Ry :3P 002: 3P -8.934119253 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.265992309 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838797 0.000000 14883.123067 14888.961864 :RTO002: 2 39.081674 0.000000 34991.584918 35030.666592 :RTO003: 3 50.244073 0.000000 823.004802 873.248875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5784600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806559 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478022 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000903 :DIS : CHARGE DISTANCE ( 0.0006027 for atom 1 spin 1) 0.0003440 :BIG check (qbig,qrms,qtot) 0.201D-03 0.285D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000967 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001872 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9131 Expected 0.0177 Next 0.0193 All 0.9131 :INFO : Bounds 0.694D-01 0.200D+00 0.518D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.913 PRED 0.018 NEXT 0.019 :INFO : DMIXM and Projections 0.694D-01 0.193D-01 :DIRP : |BROYD|= 0.126D-04 |PRATT|= 0.122D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.652D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.649 0.000 0.000 -117.649 partial forces :FOR003: 3.ATOM 97.932 0.000 0.000 -97.932 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.649 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.932 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.932000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.20917 *10**21 V / m**2 V20 TOT/SRF= 0.18115 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10458 0.00000 0.00000 -0.10458 0.00000 0.00000 0.00000 -0.10458 0.00000 0.00000 -0.10458 0.00000 0.00000 0.00000 0.20917 0.00000 0.00000 0.20917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74139 *10**21 V / m**2 V20 TOT/SRF= -1.50809 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87069 0.00000 0.00000 0.87069 0.00000 0.00000 0.00000 0.87069 0.00000 0.00000 0.87069 0.00000 0.00000 0.00000 -1.74139 0.00000 0.00000 -1.74139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51206 *10**21 V / m**2 V20 TOT/SRF= -0.44346 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 -0.51206 0.00000 0.00000 -0.51206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.885 0.000 0.000 -543.885 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.651 0.000 0.000 -156.651 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274856E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274856E-01 :DEN : DENSITY INTEGRALS = -6269.134781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41195 -0.39351 v5,v5c,v5x -1.31602 -0.56183 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60171 v5,v5c,v5x 0.03483 0.63654 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971135 -3.5971135 -3.5919108 -3.5919108 -3.5869909 :EIG00006: -3.5858565 -3.4738527 -3.4735716 -2.2207403 -2.2206254 :EIG00011: -2.2200310 -2.2200097 -2.2199867 -2.2199867 -2.2198965 :EIG00016: -2.2198965 -2.2190012 -2.2189631 -1.4116546 -1.4116546 :EIG00021: -1.4104225 -1.4100671 -1.4100671 -1.4087794 -0.5270349 :EIG00026: -0.4353843 -0.0143276 0.0532143 0.0977932 0.0977932 :EIG00031: 0.1387560 0.1765768 0.1765768 0.2459056 0.2478418 :EIG00036: 0.2869098 0.3135406 0.3135406 0.3299868 0.4281185 :EIG00041: 0.4752740 0.5163570 0.5163570 0.6300960 0.6611326 :EIG00046: 0.7265574 0.7983216 0.7983216 0.8242907 0.9734724 :EIG00051: 1.0542350 1.1097674 1.1259792 1.1259792 1.1567176 :EIG00056: 1.1567176 1.2009932 1.2391401 1.2898264 1.4046407 :EIG00061: 1.4046407 1.4630370 1.4630370 1.4714154 1.5007987 :EIG00066: 1.5787707 1.5994011 1.6441940 1.6441940 1.7027728 :EIG00071: 1.7305994 1.8856787 1.9289778 1.9375119 1.9375119 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136471 2.00000000 :BAN00031: 31 0.107376 0.179228 2.00000000 :BAN00032: 32 0.126222 0.179228 2.00000000 :BAN00033: 33 0.158844 0.212189 2.00000000 :BAN00034: 34 0.182597 0.247170 2.00000000 :BAN00035: 35 0.188268 0.284089 2.00000000 :BAN00036: 36 0.189463 0.286916 2.00000000 :BAN00037: 37 0.238491 0.315343 1.92238650 :BAN00038: 38 0.238491 0.315780 1.89216824 :BAN00039: 39 0.268234 0.406290 0.10468943 :BAN00040: 40 0.268430 0.429862 0.08075583 :BAN00041: 41 0.351663 0.512929 0.00000000 :BAN00042: 42 0.351663 0.516357 0.00000000 :BAN00043: 43 0.515074 0.681163 0.00000000 :BAN00044: 44 0.538890 0.751366 0.00000000 :BAN00045: 45 0.615243 0.784067 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106917 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2145 0.0277 2.1324 4.3182 0.0000 1.3383 1.2573 1.2032 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1453 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208282 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622210.0162 0.0096 0.5478 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6126 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745658 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986634876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492565499 Ry :2S 001: 2S -59.416172165 Ry :2PP001: 2P* -51.118445782 Ry :2P 001: 2P -50.201017721 Ry :3S 001: 3S -6.085454178 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.231 0.000 0.000 426.231 :1S 002: 1S -860.325525893 Ry :2S 002: 2S -108.457643627 Ry :2PP002: 2P* -96.814234811 Ry :2P 002: 2P -94.126945231 Ry :3S 002: 3S -13.214239079 Ry :3PP002: 3P* -9.303179751 Ry :3P 002: 3P -8.934119051 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.721 0.000 0.000 58.721 :1S 003: 1S -75.265991799 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838805 0.000000 14883.123050 14888.961854 :RTO002: 2 39.081667 0.000000 34991.584922 35030.666589 :RTO003: 3 50.244066 0.000000 823.004802 873.248868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5784523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000894 :DIS : CHARGE DISTANCE ( 0.0005966 for atom 1 spin 1) 0.0003404 :BIG check (qbig,qrms,qtot) 0.199D-03 0.282D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000958 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001854 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9903 Expected 0.0193 Next 0.0135 All 0.9901 :INFO : Bounds 0.701D-01 0.200D+00 0.738D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.051 RED 0.990 PRED 0.019 NEXT 0.014 :INFO : DMIXM and Projections 0.701D-01 0.135D-01 :DIRP : |BROYD|= 0.364D-03 |PRATT|= 0.123D-03 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.653D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478330 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.654 0.000 0.000 -117.654 partial forces :FOR003: 3.ATOM 97.930 0.000 0.000 -97.930 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.654 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.930 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.930000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.20524 *10**21 V / m**2 V20 TOT/SRF= 0.17775 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10262 0.00000 0.00000 -0.10262 0.00000 0.00000 0.00000 -0.10262 0.00000 0.00000 -0.10262 0.00000 0.00000 0.00000 0.20524 0.00000 0.00000 0.20524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74457 *10**21 V / m**2 V20 TOT/SRF= -1.51084 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87228 0.00000 0.00000 0.87228 0.00000 0.00000 0.00000 0.87228 0.00000 0.00000 0.87228 0.00000 0.00000 0.00000 -1.74457 0.00000 0.00000 -1.74457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.358 0.000 0.000 -544.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.547 0.000 0.000 -156.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274793E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274793E-01 :DEN : DENSITY INTEGRALS = -6269.134350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41198 -0.39352 v5,v5c,v5x -1.31608 -0.56189 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971518 -3.5971518 -3.5919491 -3.5919491 -3.5870074 :EIG00006: -3.5858730 -3.4738355 -3.4735544 -2.2207338 -2.2206188 :EIG00011: -2.2200244 -2.2200031 -2.2199801 -2.2199801 -2.2198898 :EIG00016: -2.2198898 -2.2189945 -2.2189563 -1.4116369 -1.4116369 :EIG00021: -1.4104066 -1.4100494 -1.4100494 -1.4087635 -0.5270465 :EIG00026: -0.4353886 -0.0143355 0.0531845 0.0977728 0.0977728 :EIG00031: 0.1387151 0.1765595 0.1765595 0.2458857 0.2478303 :EIG00036: 0.2868651 0.3135187 0.3135187 0.3299471 0.4281134 :EIG00041: 0.4752763 0.5163511 0.5163511 0.6300771 0.6611263 :EIG00046: 0.7265567 0.7983222 0.7983222 0.8242862 0.9734749 :EIG00051: 1.0542333 1.1097691 1.1259627 1.1259627 1.1567196 :EIG00056: 1.1567196 1.2009956 1.2391387 1.2898417 1.4046453 :EIG00061: 1.4046453 1.4630347 1.4630347 1.4714187 1.5007766 :EIG00066: 1.5787670 1.5993932 1.6442004 1.6442004 1.7027715 :EIG00071: 1.7305985 1.8856697 1.9289780 1.9375112 1.9375112 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136458 2.00000000 :BAN00031: 31 0.107355 0.179217 2.00000000 :BAN00032: 32 0.126197 0.179217 2.00000000 :BAN00033: 33 0.158824 0.212154 2.00000000 :BAN00034: 34 0.182567 0.247148 2.00000000 :BAN00035: 35 0.188241 0.284077 2.00000000 :BAN00036: 36 0.189438 0.286871 2.00000000 :BAN00037: 37 0.238467 0.315321 1.92238828 :BAN00038: 38 0.238467 0.315758 1.89218211 :BAN00039: 39 0.268207 0.406277 0.10467515 :BAN00040: 40 0.268403 0.429854 0.08075447 :BAN00041: 41 0.351636 0.512923 0.00000000 :BAN00042: 42 0.351636 0.516351 0.00000000 :BAN00043: 43 0.515075 0.681172 0.00000000 :BAN00044: 44 0.538898 0.751361 0.00000000 :BAN00045: 45 0.615243 0.784056 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2147 0.0277 2.1324 4.3182 0.0000 1.3383 1.2575 1.2032 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1455 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.214525 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5478 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.746283 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490004 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987168084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492567625 Ry :2S 001: 2S -59.416181061 Ry :2PP001: 2P* -51.118453513 Ry :2P 001: 2P -50.201025561 Ry :3S 001: 3S -6.085484351 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.489 0.000 0.000 426.489 :1S 002: 1S -860.325518152 Ry :2S 002: 2S -108.457637201 Ry :2PP002: 2P* -96.814228270 Ry :2P 002: 2P -94.126938709 Ry :3S 002: 3S -13.214231992 Ry :3PP002: 3P* -9.303172699 Ry :3P 002: 3P -8.934111997 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.694 0.000 0.000 58.694 :1S 003: 1S -75.265974905 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839041 0.000000 14883.122514 14888.961555 :RTO002: 2 39.081490 0.000000 34991.584864 35030.666354 :RTO003: 3 50.243819 0.000000 823.004797 873.248616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478330 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0004224 for atom 1 spin 1) 0.0002415 :BIG check (qbig,qrms,qtot) 0.141D-03 0.200D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000689 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001315 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.7147 Expected 0.0135 Next 0.0559 All 0.7101 :INFO : Bounds 0.988D-01 0.200D+00 0.179D+01 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.591 RED 0.715 PRED 0.014 NEXT 0.056 :INFO : DMIXM and Projections 0.988D-01 0.559D-01 :DIRP : |BROYD|= 0.995D-03 |PRATT|= 0.141D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.489D-02 |PRATT|= 0.656D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.869 0.000 0.000 -117.869 partial forces :FOR003: 3.ATOM 97.853 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.869 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.853000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19395 *10**21 V / m**2 V20 TOT/SRF= 0.16797 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09698 0.00000 0.00000 -0.09698 0.00000 0.00000 0.00000 -0.09698 0.00000 0.00000 -0.09698 0.00000 0.00000 0.00000 0.19395 0.00000 0.00000 0.19395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75231 *10**21 V / m**2 V20 TOT/SRF= -1.51754 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87615 0.00000 0.00000 0.87615 0.00000 0.00000 0.00000 0.87615 0.00000 0.00000 0.87615 0.00000 0.00000 0.00000 -1.75231 0.00000 0.00000 -1.75231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51134 *10**21 V / m**2 V20 TOT/SRF= -0.44283 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 0.25567 0.00000 0.00000 0.25567 0.00000 0.00000 0.00000 -0.51134 0.00000 0.00000 -0.51134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.559 0.000 0.000 -545.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.302 0.000 0.000 -156.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274678E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274678E-01 :DEN : DENSITY INTEGRALS = -6269.133879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972393 -3.5972393 -3.5920366 -3.5920366 -3.5870455 :EIG00006: -3.5859111 -3.4737973 -3.4735161 -2.2207110 -2.2205961 :EIG00011: -2.2200016 -2.2199802 -2.2199570 -2.2199570 -2.2198668 :EIG00016: -2.2198668 -2.2189712 -2.2189330 -1.4115976 -1.4115976 :EIG00021: -1.4103713 -1.4100102 -1.4100102 -1.4087282 -0.5270705 :EIG00026: -0.4353947 -0.0143514 0.0531164 0.0977267 0.0977267 :EIG00031: 0.1386210 0.1765213 0.1765213 0.2458396 0.2478045 :EIG00036: 0.2867621 0.3134689 0.3134689 0.3298563 0.4281044 :EIG00041: 0.4752846 0.5163400 0.5163400 0.6300343 0.6611135 :EIG00046: 0.7265561 0.7983253 0.7983253 0.8242775 0.9734850 :EIG00051: 1.0542310 1.1097761 1.1259249 1.1259249 1.1567263 :EIG00056: 1.1567263 1.2010026 1.2391371 1.2898786 1.4046579 :EIG00061: 1.4046579 1.4630295 1.4630295 1.4714295 1.5007251 :EIG00066: 1.5787595 1.5993752 1.6442167 1.6442167 1.7027713 :EIG00071: 1.7305980 1.8856500 1.9289794 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083777 0.136427 2.00000000 :BAN00031: 31 0.107309 0.179193 2.00000000 :BAN00032: 32 0.126141 0.179193 2.00000000 :BAN00033: 33 0.158781 0.212074 2.00000000 :BAN00034: 34 0.182497 0.247099 2.00000000 :BAN00035: 35 0.188179 0.284052 2.00000000 :BAN00036: 36 0.189379 0.286768 2.00000000 :BAN00037: 37 0.238412 0.315270 1.92239367 :BAN00038: 38 0.238412 0.315707 1.89221469 :BAN00039: 39 0.268145 0.406248 0.10464155 :BAN00040: 40 0.268342 0.429838 0.08075009 :BAN00041: 41 0.351575 0.512913 0.00000000 :BAN00042: 42 0.351575 0.516340 0.00000000 :BAN00043: 43 0.515079 0.681195 0.00000000 :BAN00044: 44 0.538918 0.751350 0.00000000 :BAN00045: 45 0.615243 0.784033 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2151 0.0277 2.1324 4.3183 0.0000 1.3382 1.2578 1.2033 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0617 0.3869 0.0992 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.228726 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.747653 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489651 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988226558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8234810331 = 26.1208957103 sum_i Sigma_oo(i)*n(i)/2= 81.5868663168 *n/2= 81.6055459227 :EORB -0.702950634808 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492567129 Ry :2S 001: 2S -59.416197309 Ry :2PP001: 2P* -51.118466884 Ry :2P 001: 2P -50.201039201 Ry :3S 001: 3S -6.085553291 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.163 0.000 0.000 427.163 :1S 002: 1S -860.325493335 Ry :2S 002: 2S -108.457615275 Ry :2PP002: 2P* -96.814206140 Ry :2P 002: 2P -94.126916611 Ry :3S 002: 3S -13.214207738 Ry :3PP002: 3P* -9.303148557 Ry :3P 002: 3P -8.934087850 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265939771 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839614 0.000000 14883.121455 14888.961069 :RTO002: 2 39.080962 0.000000 34991.584636 35030.665598 :RTO003: 3 50.243279 0.000000 823.004762 873.248040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0000150 for atom 2 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.500D-05 0.959D-05 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000114 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000052 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.1202 Expected 0.0559 Next 0.9660 All 0.0494 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 0.120 PRED 0.056 NEXT 0.966 :INFO : DMIXM and Projections 0.104D+00 0.966D+00 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.210D-04 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.634D-04 |PRATT|= 0.338D-04 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.396 0.000 0.000 -118.396 partial forces :FOR003: 3.ATOM 97.677 0.000 0.000 -97.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.396 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.677000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19408 *10**21 V / m**2 V20 TOT/SRF= 0.16808 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09704 0.00000 0.00000 -0.09704 0.00000 0.00000 0.00000 -0.09704 0.00000 0.00000 -0.09704 0.00000 0.00000 0.00000 0.19408 0.00000 0.00000 0.19408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75245 *10**21 V / m**2 V20 TOT/SRF= -1.51766 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87622 0.00000 0.00000 0.87622 0.00000 0.00000 0.00000 0.87622 0.00000 0.00000 0.87622 0.00000 0.00000 0.00000 -1.75245 0.00000 0.00000 -1.75245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51126 *10**21 V / m**2 V20 TOT/SRF= -0.44277 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25563 0.00000 0.00000 0.25563 0.00000 0.00000 0.00000 0.25563 0.00000 0.00000 0.25563 0.00000 0.00000 0.00000 -0.51126 0.00000 0.00000 -0.51126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.519 0.000 0.000 -545.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.306 0.000 0.000 -156.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274673E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274673E-01 :DEN : DENSITY INTEGRALS = -6269.133970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972393 -3.5972393 -3.5920366 -3.5920366 -3.5870455 :EIG00006: -3.5859111 -3.4737987 -3.4735176 -2.2207092 -2.2205943 :EIG00011: -2.2199998 -2.2199785 -2.2199552 -2.2199552 -2.2198649 :EIG00016: -2.2198649 -2.2189693 -2.2189311 -1.4115990 -1.4115990 :EIG00021: -1.4103728 -1.4100116 -1.4100116 -1.4087297 -0.5270697 :EIG00026: -0.4353939 -0.0143512 0.0531167 0.0977270 0.0977270 :EIG00031: 0.1386213 0.1765218 0.1765218 0.2458397 0.2478044 :EIG00036: 0.2867622 0.3134691 0.3134691 0.3298564 0.4281047 :EIG00041: 0.4752845 0.5163403 0.5163403 0.6300346 0.6611133 :EIG00046: 0.7265562 0.7983253 0.7983253 0.8242778 0.9734838 :EIG00051: 1.0542307 1.1097761 1.1259253 1.1259253 1.1567263 :EIG00056: 1.1567263 1.2010028 1.2391375 1.2898788 1.4046581 :EIG00061: 1.4046581 1.4630297 1.4630297 1.4714289 1.5007255 :EIG00066: 1.5787596 1.5993755 1.6442162 1.6442162 1.7027708 :EIG00071: 1.7305979 1.8856499 1.9289796 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083778 0.136428 2.00000000 :BAN00031: 31 0.107310 0.179193 2.00000000 :BAN00032: 32 0.126141 0.179193 2.00000000 :BAN00033: 33 0.158781 0.212074 2.00000000 :BAN00034: 34 0.182497 0.247099 2.00000000 :BAN00035: 35 0.188179 0.284052 2.00000000 :BAN00036: 36 0.189379 0.286768 2.00000000 :BAN00037: 37 0.238412 0.315271 1.92239360 :BAN00038: 38 0.238412 0.315707 1.89221446 :BAN00039: 39 0.268145 0.406248 0.10464190 :BAN00040: 40 0.268342 0.429838 0.08075004 :BAN00041: 41 0.351575 0.512913 0.00000000 :BAN00042: 42 0.351575 0.516340 0.00000000 :BAN00043: 43 0.515079 0.681194 0.00000000 :BAN00044: 44 0.538917 0.751351 0.00000000 :BAN00045: 45 0.615243 0.784033 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.216126 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736747 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489856 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988695879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492567472 Ry :2S 001: 2S -59.416197639 Ry :2PP001: 2P* -51.118467223 Ry :2P 001: 2P -50.201039539 Ry :3S 001: 3S -6.085553330 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.139 0.000 0.000 427.139 :1S 002: 1S -860.325490236 Ry :2S 002: 2S -108.457612596 Ry :2PP002: 2P* -96.814203387 Ry :2P 002: 2P -94.126913868 Ry :3S 002: 3S -13.214205845 Ry :3PP002: 3P* -9.303146667 Ry :3P 002: 3P -8.934085973 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265942514 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839389 0.000000 14883.121444 14888.960833 :RTO002: 2 39.080374 0.000000 34991.584650 35030.665025 :RTO003: 3 50.243220 0.000000 823.004773 873.247992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001967 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000682 :DIS : CHARGE DISTANCE ( 0.0005593 for atom 1 spin 1) 0.0002747 :BIG check (qbig,qrms,qtot) 0.186D-03 0.244D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001427 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 19.8559 Expected 0.9660 Next 0.0406 All 21.7508 :INFO : Bounds 0.518D-01 0.200D+00 0.246D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 19.856 PRED 0.966 NEXT 0.041 :INFO : DMIXM and Projections 0.518D-01 0.406D-01 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.558D-04 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.368D-03 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.380 0.000 0.000 -118.380 partial forces :FOR003: 3.ATOM 97.681 0.000 0.000 -97.681 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.380 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.681000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19438 *10**21 V / m**2 V20 TOT/SRF= 0.16834 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09719 0.00000 0.00000 -0.09719 0.00000 0.00000 0.00000 -0.09719 0.00000 0.00000 -0.09719 0.00000 0.00000 0.00000 0.19438 0.00000 0.00000 0.19438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75211 *10**21 V / m**2 V20 TOT/SRF= -1.51737 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87605 0.00000 0.00000 0.87605 0.00000 0.00000 0.00000 0.87605 0.00000 0.00000 0.87605 0.00000 0.00000 0.00000 -1.75211 0.00000 0.00000 -1.75211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51131 *10**21 V / m**2 V20 TOT/SRF= -0.44281 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 0.25565 0.00000 0.00000 0.25565 0.00000 0.00000 0.00000 -0.51131 0.00000 0.00000 -0.51131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.497 0.000 0.000 -545.497 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.311 0.000 0.000 -156.311 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274677E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274677E-01 :DEN : DENSITY INTEGRALS = -6269.133972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56203 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972359 -3.5972359 -3.5920332 -3.5920332 -3.5870435 :EIG00006: -3.5859091 -3.4737993 -3.4735182 -2.2207109 -2.2205960 :EIG00011: -2.2200015 -2.2199802 -2.2199569 -2.2199569 -2.2198667 :EIG00016: -2.2198667 -2.2189711 -2.2189329 -1.4115996 -1.4115996 :EIG00021: -1.4103732 -1.4100122 -1.4100122 -1.4087302 -0.5270693 :EIG00026: -0.4353941 -0.0143507 0.0531189 0.0977286 0.0977286 :EIG00031: 0.1386246 0.1765229 0.1765229 0.2458417 0.2478058 :EIG00036: 0.2867659 0.3134710 0.3134710 0.3298597 0.4281049 :EIG00041: 0.4752842 0.5163407 0.5163407 0.6300360 0.6611139 :EIG00046: 0.7265562 0.7983252 0.7983252 0.8242779 0.9734840 :EIG00051: 1.0542308 1.1097758 1.1259263 1.1259263 1.1567260 :EIG00056: 1.1567260 1.2010025 1.2391373 1.2898775 1.4046577 :EIG00061: 1.4046577 1.4630298 1.4630298 1.4714288 1.5007270 :EIG00066: 1.5787599 1.5993759 1.6442159 1.6442159 1.7027710 :EIG00071: 1.7305979 1.8856505 1.9289794 1.9375109 1.9375109 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083779 0.136429 2.00000000 :BAN00031: 31 0.107311 0.179194 2.00000000 :BAN00032: 32 0.126143 0.179194 2.00000000 :BAN00033: 33 0.158783 0.212077 2.00000000 :BAN00034: 34 0.182500 0.247101 2.00000000 :BAN00035: 35 0.188181 0.284053 2.00000000 :BAN00036: 36 0.189381 0.286772 2.00000000 :BAN00037: 37 0.238414 0.315272 1.92239319 :BAN00038: 38 0.238414 0.315709 1.89221338 :BAN00039: 39 0.268148 0.406249 0.10464283 :BAN00040: 40 0.268344 0.429838 0.08075059 :BAN00041: 41 0.351577 0.512914 0.00000000 :BAN00042: 42 0.351577 0.516341 0.00000000 :BAN00043: 43 0.515079 0.681194 0.00000000 :BAN00044: 44 0.538917 0.751351 0.00000000 :BAN00045: 45 0.615243 0.784034 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215755 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736720 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489869 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988660642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492566363 Ry :2S 001: 2S -59.416195986 Ry :2PP001: 2P* -51.118465655 Ry :2P 001: 2P -50.201037962 Ry :3S 001: 3S -6.085550407 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.127 0.000 0.000 427.127 :1S 002: 1S -860.325492521 Ry :2S 002: 2S -108.457614622 Ry :2PP002: 2P* -96.814205447 Ry :2P 002: 2P -94.126915924 Ry :3S 002: 3S -13.214207658 Ry :3PP002: 3P* -9.303148475 Ry :3P 002: 3P -8.934087776 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.627 0.000 0.000 58.627 :1S 003: 1S -75.265942326 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839370 0.000000 14883.121470 14888.960839 :RTO002: 2 39.080408 0.000000 34991.584653 35030.665061 :RTO003: 3 50.243227 0.000000 823.004769 873.247996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001855 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0005423 for atom 1 spin 1) 0.0002648 :BIG check (qbig,qrms,qtot) 0.181D-03 0.236D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000577 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001376 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9625 Expected 0.0406 Next 0.0230 All 0.9644 :INFO : Bounds 0.537D-01 0.200D+00 0.434D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.006 RED 0.963 PRED 0.041 NEXT 0.023 :INFO : DMIXM and Projections 0.537D-01 0.230D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.560D-04 ANGLE= 124.7 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.368D-03 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.370 0.000 0.000 -118.370 partial forces :FOR003: 3.ATOM 97.684 0.000 0.000 -97.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.370 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.370000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.684000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19429 *10**21 V / m**2 V20 TOT/SRF= 0.16826 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09715 0.00000 0.00000 -0.09715 0.00000 0.00000 0.00000 -0.09715 0.00000 0.00000 -0.09715 0.00000 0.00000 0.00000 0.19429 0.00000 0.00000 0.19429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75308 *10**21 V / m**2 V20 TOT/SRF= -1.51821 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87654 0.00000 0.00000 0.87654 0.00000 0.00000 0.00000 0.87654 0.00000 0.00000 0.87654 0.00000 0.00000 0.00000 -1.75308 0.00000 0.00000 -1.75308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.450 0.000 0.000 -545.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.317 0.000 0.000 -156.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :DEN : DENSITY INTEGRALS = -6269.133992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972437 -3.5972437 -3.5920411 -3.5920411 -3.5870522 :EIG00006: -3.5859178 -3.4738025 -3.4735214 -2.2207036 -2.2205886 :EIG00011: -2.2199941 -2.2199728 -2.2199491 -2.2199491 -2.2198588 :EIG00016: -2.2198588 -2.2189631 -2.2189249 -1.4116028 -1.4116028 :EIG00021: -1.4103766 -1.4100154 -1.4100154 -1.4087336 -0.5270672 :EIG00026: -0.4353913 -0.0143508 0.0531164 0.0977254 0.0977254 :EIG00031: 0.1386192 0.1765216 0.1765216 0.2458352 0.2478007 :EIG00036: 0.2867587 0.3134668 0.3134668 0.3298531 0.4281054 :EIG00041: 0.4752847 0.5163396 0.5163396 0.6300341 0.6611119 :EIG00046: 0.7265562 0.7983259 0.7983259 0.8242784 0.9734815 :EIG00051: 1.0542302 1.1097765 1.1259263 1.1259263 1.1567266 :EIG00056: 1.1567266 1.2010034 1.2391390 1.2898797 1.4046586 :EIG00061: 1.4046586 1.4630301 1.4630301 1.4714275 1.5007264 :EIG00066: 1.5787595 1.5993762 1.6442151 1.6442151 1.7027696 :EIG00071: 1.7305981 1.8856499 1.9289805 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083778 0.136428 2.00000000 :BAN00031: 31 0.107309 0.179195 2.00000000 :BAN00032: 32 0.126140 0.179195 2.00000000 :BAN00033: 33 0.158781 0.212071 2.00000000 :BAN00034: 34 0.182495 0.247095 2.00000000 :BAN00035: 35 0.188177 0.284049 2.00000000 :BAN00036: 36 0.189375 0.286765 2.00000000 :BAN00037: 37 0.238408 0.315268 1.92239554 :BAN00038: 38 0.238408 0.315705 1.89221494 :BAN00039: 39 0.268141 0.406247 0.10464277 :BAN00040: 40 0.268337 0.429838 0.08074676 :BAN00041: 41 0.351571 0.512913 0.00000000 :BAN00042: 42 0.351571 0.516340 0.00000000 :BAN00043: 43 0.515080 0.681194 0.00000000 :BAN00044: 44 0.538916 0.751352 0.00000000 :BAN00045: 45 0.615242 0.784034 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215438 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736656 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489841 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988727221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492575538 Ry :2S 001: 2S -59.416206003 Ry :2PP001: 2P* -51.118475611 Ry :2P 001: 2P -50.201047924 Ry :3S 001: 3S -6.085558809 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.105 0.000 0.000 427.105 :1S 002: 1S -860.325481168 Ry :2S 002: 2S -108.457604552 Ry :2PP002: 2P* -96.814195163 Ry :2P 002: 2P -94.126905667 Ry :3S 002: 3S -13.214199731 Ry :3PP002: 3P* -9.303140564 Ry :3P 002: 3P -8.934079903 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.623 0.000 0.000 58.623 :1S 003: 1S -75.265950048 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839395 0.000000 14883.121522 14888.960917 :RTO002: 2 39.080281 0.000000 34991.584671 35030.664952 :RTO003: 3 50.243276 0.000000 823.004797 873.248073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0005975 for atom 1 spin 1) 0.0002945 :BIG check (qbig,qrms,qtot) 0.199D-03 0.261D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000629 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001524 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.0994 Expected 0.0230 Next 0.0215 All 1.1073 :INFO : Bounds 0.485D-01 0.200D+00 0.466D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.039 RED 1.099 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.485D-01 0.215D-01 :DIRP : |BROYD|= 0.898D-05 |PRATT|= 0.557D-04 ANGLE= 129.1 DEGREES :DIRB : |BROYD|= 0.363D-04 |PRATT|= 0.368D-03 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807027 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.345 0.000 0.000 -118.345 partial forces :FOR003: 3.ATOM 97.694 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.345 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.345000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.694000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19416 *10**21 V / m**2 V20 TOT/SRF= 0.16815 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09708 0.00000 0.00000 -0.09708 0.00000 0.00000 0.00000 -0.09708 0.00000 0.00000 -0.09708 0.00000 0.00000 0.00000 0.19416 0.00000 0.00000 0.19416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75315 *10**21 V / m**2 V20 TOT/SRF= -1.51827 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87658 0.00000 0.00000 0.87658 0.00000 0.00000 0.00000 0.87658 0.00000 0.00000 0.87658 0.00000 0.00000 0.00000 -1.75315 0.00000 0.00000 -1.75315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51111 *10**21 V / m**2 V20 TOT/SRF= -0.44263 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51111 0.00000 0.00000 -0.51111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.483 0.000 0.000 -545.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.313 0.000 0.000 -156.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :DEN : DENSITY INTEGRALS = -6269.133923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31621 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972450 -3.5972450 -3.5920424 -3.5920424 -3.5870534 :EIG00006: -3.5859190 -3.4738015 -3.4735204 -2.2207041 -2.2205891 :EIG00011: -2.2199946 -2.2199733 -2.2199496 -2.2199496 -2.2198593 :EIG00016: -2.2198593 -2.2189636 -2.2189254 -1.4116018 -1.4116018 :EIG00021: -1.4103757 -1.4100144 -1.4100144 -1.4087326 -0.5270677 :EIG00026: -0.4353917 -0.0143510 0.0531155 0.0977245 0.0977245 :EIG00031: 0.1386180 0.1765208 0.1765208 0.2458342 0.2478001 :EIG00036: 0.2867573 0.3134658 0.3134658 0.3298518 0.4281052 :EIG00041: 0.4752849 0.5163392 0.5163392 0.6300335 0.6611116 :EIG00046: 0.7265561 0.7983260 0.7983260 0.8242782 0.9734819 :EIG00051: 1.0542303 1.1097766 1.1259258 1.1259258 1.1567267 :EIG00056: 1.1567267 1.2010034 1.2391388 1.2898802 1.4046586 :EIG00061: 1.4046586 1.4630300 1.4630300 1.4714278 1.5007258 :EIG00066: 1.5787594 1.5993759 1.6442155 1.6442155 1.7027697 :EIG00071: 1.7305981 1.8856498 1.9289805 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083778 0.136428 2.00000000 :BAN00031: 31 0.107308 0.179195 2.00000000 :BAN00032: 32 0.126139 0.179195 2.00000000 :BAN00033: 33 0.158780 0.212070 2.00000000 :BAN00034: 34 0.182494 0.247094 2.00000000 :BAN00035: 35 0.188176 0.284048 2.00000000 :BAN00036: 36 0.189374 0.286763 2.00000000 :BAN00037: 37 0.238407 0.315267 1.92239590 :BAN00038: 38 0.238407 0.315704 1.89221545 :BAN00039: 39 0.268140 0.406246 0.10464234 :BAN00040: 40 0.268336 0.429838 0.08074630 :BAN00041: 41 0.351570 0.512912 0.00000000 :BAN00042: 42 0.351570 0.516339 0.00000000 :BAN00043: 43 0.515080 0.681194 0.00000000 :BAN00044: 44 0.538917 0.751352 0.00000000 :BAN00045: 45 0.615242 0.784033 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215475 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736675 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489836 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988759876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492576063 Ry :2S 001: 2S -59.416206843 Ry :2PP001: 2P* -51.118476406 Ry :2P 001: 2P -50.201048723 Ry :3S 001: 3S -6.085560080 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.125 0.000 0.000 427.125 :1S 002: 1S -860.325482018 Ry :2S 002: 2S -108.457605303 Ry :2PP002: 2P* -96.814195933 Ry :2P 002: 2P -94.126906434 Ry :3S 002: 3S -13.214200266 Ry :3PP002: 3P* -9.303141098 Ry :3P 002: 3P -8.934080433 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.622 0.000 0.000 58.622 :1S 003: 1S -75.265948693 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839400 0.000000 14883.121521 14888.960921 :RTO002: 2 39.080286 0.000000 34991.584668 35030.664954 :RTO003: 3 50.243262 0.000000 823.004793 873.248055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5767907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807027 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0006041 for atom 1 spin 1) 0.0002975 :BIG check (qbig,qrms,qtot) 0.201D-03 0.264D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000635 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001539 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 1.0091 Expected 0.0215 Next 0.0210 All 1.0096 :INFO : Bounds 0.480D-01 0.200D+00 0.476D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 1.009 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.480D-01 0.210D-01 :DIRP : |BROYD|= 0.336D-04 |PRATT|= 0.561D-04 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.368D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.358 0.000 0.000 -118.358 partial forces :FOR003: 3.ATOM 97.691 0.000 0.000 -97.691 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.358 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.358000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.691000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19451 *10**21 V / m**2 V20 TOT/SRF= 0.16845 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09726 0.00000 0.00000 -0.09726 0.00000 0.00000 0.00000 -0.09726 0.00000 0.00000 -0.09726 0.00000 0.00000 0.00000 0.19451 0.00000 0.00000 0.19451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75276 *10**21 V / m**2 V20 TOT/SRF= -1.51793 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87638 0.00000 0.00000 0.87638 0.00000 0.00000 0.00000 0.87638 0.00000 0.00000 0.87638 0.00000 0.00000 0.00000 -1.75276 0.00000 0.00000 -1.75276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.394 0.000 0.000 -545.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.324 0.000 0.000 -156.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900189E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900189E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :DEN : DENSITY INTEGRALS = -6269.134114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972402 -3.5972402 -3.5920375 -3.5920375 -3.5870487 :EIG00006: -3.5859143 -3.4738038 -3.4735227 -2.2207036 -2.2205887 :EIG00011: -2.2199942 -2.2199728 -2.2199492 -2.2199492 -2.2198590 :EIG00016: -2.2198590 -2.2189633 -2.2189251 -1.4116042 -1.4116042 :EIG00021: -1.4103780 -1.4100168 -1.4100168 -1.4087349 -0.5270665 :EIG00026: -0.4353910 -0.0143503 0.0531185 0.0977276 0.0977276 :EIG00031: 0.1386223 0.1765233 0.1765233 0.2458381 0.2478027 :EIG00036: 0.2867623 0.3134691 0.3134691 0.3298564 0.4281057 :EIG00041: 0.4752844 0.5163407 0.5163407 0.6300356 0.6611126 :EIG00046: 0.7265565 0.7983256 0.7983256 0.8242787 0.9734811 :EIG00051: 1.0542300 1.1097762 1.1259273 1.1259273 1.1567263 :EIG00056: 1.1567263 1.2010032 1.2391390 1.2898786 1.4046583 :EIG00061: 1.4046583 1.4630302 1.4630302 1.4714272 1.5007278 :EIG00066: 1.5787597 1.5993767 1.6442144 1.6442144 1.7027695 :EIG00071: 1.7305980 1.8856502 1.9289803 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083780 0.136430 2.00000000 :BAN00031: 31 0.107311 0.179195 2.00000000 :BAN00032: 32 0.126143 0.179195 2.00000000 :BAN00033: 33 0.158783 0.212074 2.00000000 :BAN00034: 34 0.182497 0.247098 2.00000000 :BAN00035: 35 0.188179 0.284051 2.00000000 :BAN00036: 36 0.189378 0.286768 2.00000000 :BAN00037: 37 0.238410 0.315271 1.92239446 :BAN00038: 38 0.238410 0.315707 1.89221378 :BAN00039: 39 0.268144 0.406248 0.10464358 :BAN00040: 40 0.268340 0.429839 0.08074818 :BAN00041: 41 0.351574 0.512914 0.00000000 :BAN00042: 42 0.351574 0.516341 0.00000000 :BAN00043: 43 0.515080 0.681193 0.00000000 :BAN00044: 44 0.538916 0.751352 0.00000000 :BAN00045: 45 0.615243 0.784035 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215468 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736644 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489851 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988656869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492573595 Ry :2S 001: 2S -59.416203236 Ry :2PP001: 2P* -51.118472954 Ry :2P 001: 2P -50.201045256 Ry :3S 001: 3S -6.085555246 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.070 0.000 0.000 427.070 :1S 002: 1S -860.325481210 Ry :2S 002: 2S -108.457604593 Ry :2PP002: 2P* -96.814195202 Ry :2P 002: 2P -94.126905706 Ry :3S 002: 3S -13.214199869 Ry :3PP002: 3P* -9.303140701 Ry :3P 002: 3P -8.934080041 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.626 0.000 0.000 58.626 :1S 003: 1S -75.265951486 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839380 0.000000 14883.121523 14888.960903 :RTO002: 2 39.080290 0.000000 34991.584676 35030.664966 :RTO003: 3 50.243297 0.000000 823.004799 873.248096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000639 :DIS : CHARGE DISTANCE ( 0.0005778 for atom 1 spin 1) 0.0002847 :BIG check (qbig,qrms,qtot) 0.193D-03 0.253D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000610 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001475 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 0.9599 Expected 0.0210 Next 0.0223 All 0.9587 :INFO : Bounds 0.501D-01 0.200D+00 0.449D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 0.960 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.501D-01 0.223D-01 :DIRP : |BROYD|= 0.703D-05 |PRATT|= 0.567D-04 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.335D-04 |PRATT|= 0.369D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.324 0.000 0.000 -118.324 partial forces :FOR003: 3.ATOM 97.698 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.324 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.698000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19448 *10**21 V / m**2 V20 TOT/SRF= 0.16842 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09724 0.00000 0.00000 -0.09724 0.00000 0.00000 0.00000 -0.09724 0.00000 0.00000 -0.09724 0.00000 0.00000 0.00000 0.19448 0.00000 0.00000 0.19448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75266 *10**21 V / m**2 V20 TOT/SRF= -1.51785 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87633 0.00000 0.00000 0.87633 0.00000 0.00000 0.00000 0.87633 0.00000 0.00000 0.87633 0.00000 0.00000 0.00000 -1.75266 0.00000 0.00000 -1.75266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.381 0.000 0.000 -545.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.325 0.000 0.000 -156.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :DEN : DENSITY INTEGRALS = -6269.134142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972396 -3.5972396 -3.5920369 -3.5920369 -3.5870478 :EIG00006: -3.5859134 -3.4738041 -3.4735230 -2.2207035 -2.2205886 :EIG00011: -2.2199941 -2.2199728 -2.2199492 -2.2199492 -2.2198589 :EIG00016: -2.2198589 -2.2189632 -2.2189250 -1.4116044 -1.4116044 :EIG00021: -1.4103782 -1.4100170 -1.4100170 -1.4087351 -0.5270663 :EIG00026: -0.4353909 -0.0143502 0.0531188 0.0977280 0.0977280 :EIG00031: 0.1386228 0.1765236 0.1765236 0.2458388 0.2478032 :EIG00036: 0.2867628 0.3134696 0.3134696 0.3298569 0.4281058 :EIG00041: 0.4752844 0.5163409 0.5163409 0.6300358 0.6611128 :EIG00046: 0.7265565 0.7983255 0.7983255 0.8242788 0.9734809 :EIG00051: 1.0542300 1.1097762 1.1259274 1.1259274 1.1567263 :EIG00056: 1.1567263 1.2010032 1.2391390 1.2898785 1.4046582 :EIG00061: 1.4046582 1.4630302 1.4630302 1.4714272 1.5007280 :EIG00066: 1.5787597 1.5993768 1.6442143 1.6442143 1.7027695 :EIG00071: 1.7305979 1.8856502 1.9289802 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083780 0.136430 2.00000000 :BAN00031: 31 0.107311 0.179195 2.00000000 :BAN00032: 32 0.126143 0.179195 2.00000000 :BAN00033: 33 0.158783 0.212075 2.00000000 :BAN00034: 34 0.182498 0.247098 2.00000000 :BAN00035: 35 0.188180 0.284051 2.00000000 :BAN00036: 36 0.189379 0.286769 2.00000000 :BAN00037: 37 0.238411 0.315271 1.92239412 :BAN00038: 38 0.238411 0.315708 1.89221361 :BAN00039: 39 0.268145 0.406248 0.10464366 :BAN00040: 40 0.268341 0.429839 0.08074862 :BAN00041: 41 0.351574 0.512914 0.00000000 :BAN00042: 42 0.351574 0.516341 0.00000000 :BAN00043: 43 0.515080 0.681193 0.00000000 :BAN00044: 44 0.538916 0.751352 0.00000000 :BAN00045: 45 0.615243 0.784035 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215578 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736639 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489854 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988640139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492573357 Ry :2S 001: 2S -59.416202703 Ry :2PP001: 2P* -51.118472458 Ry :2P 001: 2P -50.201044758 Ry :3S 001: 3S -6.085554509 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.062 0.000 0.000 427.062 :1S 002: 1S -860.325481212 Ry :2S 002: 2S -108.457604583 Ry :2PP002: 2P* -96.814195194 Ry :2P 002: 2P -94.126905699 Ry :3S 002: 3S -13.214199798 Ry :3PP002: 3P* -9.303140631 Ry :3P 002: 3P -8.934079970 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.626 0.000 0.000 58.626 :1S 003: 1S -75.265951717 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839378 0.000000 14883.121527 14888.960905 :RTO002: 2 39.080290 0.000000 34991.584679 35030.664968 :RTO003: 3 50.243301 0.000000 823.004800 873.248101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0005733 for atom 1 spin 1) 0.0002828 :BIG check (qbig,qrms,qtot) 0.191D-03 0.251D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001464 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9927 Expected 0.0223 Next 0.0219 All 0.9924 :INFO : Bounds 0.505D-01 0.200D+00 0.457D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 0.993 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.505D-01 0.219D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.573D-04 ANGLE= 150.7 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.369D-03 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.319 0.000 0.000 -118.319 partial forces :FOR003: 3.ATOM 97.699 0.000 0.000 -97.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.319 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.319000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.699000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19450 *10**21 V / m**2 V20 TOT/SRF= 0.16845 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09725 0.00000 0.00000 -0.09725 0.00000 0.00000 0.00000 -0.09725 0.00000 0.00000 -0.09725 0.00000 0.00000 0.00000 0.19450 0.00000 0.00000 0.19450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75296 *10**21 V / m**2 V20 TOT/SRF= -1.51811 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87648 0.00000 0.00000 0.87648 0.00000 0.00000 0.00000 0.87648 0.00000 0.00000 0.87648 0.00000 0.00000 0.00000 -1.75296 0.00000 0.00000 -1.75296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.413 0.000 0.000 -545.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.322 0.000 0.000 -156.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177776E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274668E-01 :DEN : DENSITY INTEGRALS = -6269.134071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972418 -3.5972418 -3.5920391 -3.5920391 -3.5870505 :EIG00006: -3.5859162 -3.4738035 -3.4735224 -2.2207033 -2.2205884 :EIG00011: -2.2199939 -2.2199726 -2.2199489 -2.2199489 -2.2198586 :EIG00016: -2.2198586 -2.2189629 -2.2189247 -1.4116038 -1.4116038 :EIG00021: -1.4103776 -1.4100164 -1.4100164 -1.4087346 -0.5270667 :EIG00026: -0.4353910 -0.0143505 0.0531176 0.0977266 0.0977266 :EIG00031: 0.1386210 0.1765226 0.1765226 0.2458367 0.2478017 :EIG00036: 0.2867607 0.3134680 0.3134680 0.3298550 0.4281056 :EIG00041: 0.4752846 0.5163402 0.5163402 0.6300350 0.6611122 :EIG00046: 0.7265563 0.7983257 0.7983257 0.8242786 0.9734811 :EIG00051: 1.0542301 1.1097763 1.1259269 1.1259269 1.1567265 :EIG00056: 1.1567265 1.2010034 1.2391390 1.2898791 1.4046584 :EIG00061: 1.4046584 1.4630302 1.4630302 1.4714273 1.5007273 :EIG00066: 1.5787596 1.5993765 1.6442147 1.6442147 1.7027695 :EIG00071: 1.7305980 1.8856500 1.9289804 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083779 0.136429 2.00000000 :BAN00031: 31 0.107310 0.179195 2.00000000 :BAN00032: 32 0.126142 0.179195 2.00000000 :BAN00033: 33 0.158782 0.212073 2.00000000 :BAN00034: 34 0.182496 0.247096 2.00000000 :BAN00035: 35 0.188178 0.284050 2.00000000 :BAN00036: 36 0.189377 0.286767 2.00000000 :BAN00037: 37 0.238409 0.315270 1.92239506 :BAN00038: 38 0.238409 0.315706 1.89221423 :BAN00039: 39 0.268143 0.406247 0.10464331 :BAN00040: 40 0.268339 0.429839 0.08074741 :BAN00041: 41 0.351573 0.512913 0.00000000 :BAN00042: 42 0.351573 0.516340 0.00000000 :BAN00043: 43 0.515080 0.681193 0.00000000 :BAN00044: 44 0.538916 0.751352 0.00000000 :BAN00045: 45 0.615242 0.784034 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215377 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736640 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988687466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492574419 Ry :2S 001: 2S -59.416204536 Ry :2PP001: 2P* -51.118474192 Ry :2P 001: 2P -50.201046500 Ry :3S 001: 3S -6.085556934 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.082 0.000 0.000 427.082 :1S 002: 1S -860.325480704 Ry :2S 002: 2S -108.457604152 Ry :2PP002: 2P* -96.814194750 Ry :2P 002: 2P -94.126905256 Ry :3S 002: 3S -13.214199532 Ry :3PP002: 3P* -9.303140365 Ry :3P 002: 3P -8.934079707 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265951303 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839387 0.000000 14883.121517 14888.960903 :RTO002: 2 39.080283 0.000000 34991.584674 35030.664956 :RTO003: 3 50.243292 0.000000 823.004799 873.248091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000648 :DIS : CHARGE DISTANCE ( 0.0005875 for atom 1 spin 1) 0.0002896 :BIG check (qbig,qrms,qtot) 0.196D-03 0.257D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000621 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001501 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.0248 Expected 0.0219 Next 0.0221 All 1.0251 :INFO : Bounds 0.492D-01 0.200D+00 0.453D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.185 RED 1.025 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.492D-01 0.221D-01 :DIRP : |BROYD|= 0.299D-04 |PRATT|= 0.578D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.369D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.331 0.000 0.000 -118.331 partial forces :FOR003: 3.ATOM 97.697 0.000 0.000 -97.697 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.331 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.697 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.331000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.697000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.19444 *10**21 V / m**2 V20 TOT/SRF= 0.16839 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09722 0.00000 0.00000 -0.09722 0.00000 0.00000 0.00000 -0.09722 0.00000 0.00000 -0.09722 0.00000 0.00000 0.00000 0.19444 0.00000 0.00000 0.19444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75256 *10**21 V / m**2 V20 TOT/SRF= -1.51776 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87628 0.00000 0.00000 0.87628 0.00000 0.00000 0.00000 0.87628 0.00000 0.00000 0.87628 0.00000 0.00000 0.00000 -1.75256 0.00000 0.00000 -1.75256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44263 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.372 0.000 0.000 -545.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.326 0.000 0.000 -156.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274667E-01 :DEN : DENSITY INTEGRALS = -6269.134171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56204 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41205 -0.39352 v5,v5c,v5x -1.31620 -0.56204 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972388 -3.5972388 -3.5920361 -3.5920361 -3.5870468 :EIG00006: -3.5859124 -3.4738043 -3.4735232 -2.2207036 -2.2205886 :EIG00011: -2.2199941 -2.2199728 -2.2199492 -2.2199492 -2.2198590 :EIG00016: -2.2198590 -2.2189633 -2.2189251 -1.4116047 -1.4116047 :EIG00021: -1.4103784 -1.4100173 -1.4100173 -1.4087354 -0.5270662 :EIG00026: -0.4353908 -0.0143500 0.0531192 0.0977286 0.0977286 :EIG00031: 0.1386235 0.1765240 0.1765240 0.2458396 0.2478037 :EIG00036: 0.2867636 0.3134702 0.3134702 0.3298576 0.4281058 :EIG00041: 0.4752843 0.5163412 0.5163412 0.6300361 0.6611130 :EIG00046: 0.7265566 0.7983255 0.7983255 0.8242788 0.9734809 :EIG00051: 1.0542300 1.1097762 1.1259276 1.1259276 1.1567262 :EIG00056: 1.1567262 1.2010032 1.2391390 1.2898782 1.4046582 :EIG00061: 1.4046582 1.4630302 1.4630302 1.4714272 1.5007283 :EIG00066: 1.5787598 1.5993769 1.6442142 1.6442142 1.7027695 :EIG00071: 1.7305979 1.8856503 1.9289802 1.9375114 1.9375114 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083780 0.136430 2.00000000 :BAN00031: 31 0.107311 0.179196 2.00000000 :BAN00032: 32 0.126144 0.179196 2.00000000 :BAN00033: 33 0.158783 0.212075 2.00000000 :BAN00034: 34 0.182499 0.247099 2.00000000 :BAN00035: 35 0.188180 0.284052 2.00000000 :BAN00036: 36 0.189380 0.286770 2.00000000 :BAN00037: 37 0.238412 0.315272 1.92239382 :BAN00038: 38 0.238412 0.315708 1.89221337 :BAN00039: 39 0.268146 0.406249 0.10464382 :BAN00040: 40 0.268342 0.429839 0.08074900 :BAN00041: 41 0.351575 0.512914 0.00000000 :BAN00042: 42 0.351575 0.516341 0.00000000 :BAN00043: 43 0.515080 0.681193 0.00000000 :BAN00044: 44 0.538916 0.751352 0.00000000 :BAN00045: 45 0.615243 0.784035 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3387 1.2590 1.2023 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1468 0.2255 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.215622 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736624 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489856 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988622322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492572941 Ry :2S 001: 2S -59.416202050 Ry :2PP001: 2P* -51.118471837 Ry :2P 001: 2P -50.201044134 Ry :3S 001: 3S -6.085553647 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.056 0.000 0.000 427.056 :1S 002: 1S -860.325481286 Ry :2S 002: 2S -108.457604643 Ry :2PP002: 2P* -96.814195257 Ry :2P 002: 2P -94.126905761 Ry :3S 002: 3S -13.214199848 Ry :3PP002: 3P* -9.303140680 Ry :3P 002: 3P -8.934080019 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.626 0.000 0.000 58.626 :1S 003: 1S -75.265951940 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839375 0.000000 14883.121535 14888.960910 :RTO002: 2 39.080292 0.000000 34991.584678 35030.664969 :RTO003: 3 50.243304 0.000000 823.004800 873.248104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0005685 for atom 1 spin 1) 0.0002804 :BIG check (qbig,qrms,qtot) 0.190D-03 0.249D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000601 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001452 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9676 Expected 0.0221 Next 0.0210 All 0.9672 :INFO : Bounds 0.509D-01 0.200D+00 0.477D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 0.968 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.509D-01 0.210D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.584D-04 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.369D-03 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.316 0.000 0.000 -118.316 partial forces :FOR003: 3.ATOM 97.700 0.000 0.000 -97.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.316 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.316000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.700000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.19204 *10**21 V / m**2 V20 TOT/SRF= 0.16631 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09602 0.00000 0.00000 -0.09602 0.00000 0.00000 0.00000 -0.09602 0.00000 0.00000 -0.09602 0.00000 0.00000 0.00000 0.19204 0.00000 0.00000 0.19204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74925 *10**21 V / m**2 V20 TOT/SRF= -1.51490 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87463 0.00000 0.00000 0.87463 0.00000 0.00000 0.00000 0.87463 0.00000 0.00000 0.87463 0.00000 0.00000 0.00000 -1.74925 0.00000 0.00000 -1.74925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51128 *10**21 V / m**2 V20 TOT/SRF= -0.44278 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.116 0.000 0.000 -545.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.352 0.000 0.000 -156.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274654E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274654E-01 :DEN : DENSITY INTEGRALS = -6269.135247 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39352 v5,v5c,v5x -1.31617 -0.56201 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972110 -3.5972110 -3.5920083 -3.5920083 -3.5870128 :EIG00006: -3.5858784 -3.4738119 -3.4735308 -2.2207043 -2.2205893 :EIG00011: -2.2199949 -2.2199735 -2.2199505 -2.2199505 -2.2198602 :EIG00016: -2.2198602 -2.2189648 -2.2189266 -1.4116125 -1.4116125 :EIG00021: -1.4103855 -1.4100251 -1.4100251 -1.4087424 -0.5270609 :EIG00026: -0.4353885 -0.0143443 0.0531348 0.0977465 0.0977465 :EIG00031: 0.1386464 0.1765374 0.1765374 0.2458655 0.2478228 :EIG00036: 0.2867909 0.3134900 0.3134900 0.3298820 0.4281096 :EIG00041: 0.4752833 0.5163507 0.5163507 0.6300469 0.6611206 :EIG00046: 0.7265589 0.7983246 0.7983246 0.8242819 0.9734807 :EIG00051: 1.0542307 1.1097763 1.1259343 1.1259343 1.1567254 :EIG00056: 1.1567254 1.2010020 1.2391385 1.2898721 1.4046574 :EIG00061: 1.4046574 1.4630310 1.4630310 1.4714275 1.5007384 :EIG00066: 1.5787623 1.5993812 1.6442111 1.6442111 1.7027708 :EIG00071: 1.7305990 1.8856531 1.9289794 1.9375111 1.9375111 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083791 0.136438 2.00000000 :BAN00031: 31 0.107328 0.179200 2.00000000 :BAN00032: 32 0.126161 0.179200 2.00000000 :BAN00033: 33 0.158797 0.212099 2.00000000 :BAN00034: 34 0.182522 0.247126 2.00000000 :BAN00035: 35 0.188201 0.284070 2.00000000 :BAN00036: 36 0.189404 0.286797 2.00000000 :BAN00037: 37 0.238437 0.315291 1.92238276 :BAN00038: 38 0.238437 0.315728 1.89220560 :BAN00039: 39 0.268174 0.406262 0.10464876 :BAN00040: 40 0.268370 0.429845 0.08076288 :BAN00041: 41 0.351598 0.512923 0.00000000 :BAN00042: 42 0.351598 0.516351 0.00000000 :BAN00043: 43 0.515079 0.681189 0.00000000 :BAN00044: 44 0.538913 0.751355 0.00000000 :BAN00045: 45 0.615247 0.784041 0.00000000 Energy to separate low and high energystates: -0.07265 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3386 1.2590 1.2023 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.217771 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.736276 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254816 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489960 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987977723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492557479 Ry :2S 001: 2S -59.416178344 Ry :2PP001: 2P* -51.118449209 Ry :2P 001: 2P -50.201021409 Ry :3S 001: 3S -6.085523374 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.904 0.000 0.000 426.904 :1S 002: 1S -860.325483085 Ry :2S 002: 2S -108.457606063 Ry :2PP002: 2P* -96.814196725 Ry :2P 002: 2P -94.126907222 Ry :3S 002: 3S -13.214201050 Ry :3PP002: 3P* -9.303141876 Ry :3P 002: 3P -8.934081210 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.635 0.000 0.000 58.635 :1S 003: 1S -75.265958962 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839272 0.000000 14883.121869 14888.961140 :RTO002: 2 39.080373 0.000000 34991.584609 35030.664982 :RTO003: 3 50.243426 0.000000 823.004783 873.248209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0003974 for atom 1 spin 1) 0.0001976 :BIG check (qbig,qrms,qtot) 0.132D-03 0.175D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000429 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001018 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.7078 Expected 0.0210 Next 0.0410 All 0.7017 :INFO : Bounds 0.725D-01 0.200D+00 0.244D+01 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 5.123 RED 0.708 PRED 0.021 NEXT 0.041 :INFO : DMIXM and Projections 0.725D-01 0.410D-01 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.720D-04 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.303D-02 |PRATT|= 0.371D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.212 0.000 0.000 -118.212 partial forces :FOR003: 3.ATOM 97.717 0.000 0.000 -97.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.212 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.212000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.717000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18708 *10**21 V / m**2 V20 TOT/SRF= 0.16202 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09354 0.00000 0.00000 -0.09354 0.00000 0.00000 0.00000 -0.09354 0.00000 0.00000 -0.09354 0.00000 0.00000 0.00000 0.18708 0.00000 0.00000 0.18708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74148 *10**21 V / m**2 V20 TOT/SRF= -1.50816 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87074 0.00000 0.00000 0.87074 0.00000 0.00000 0.00000 0.87074 0.00000 0.00000 0.87074 0.00000 0.00000 0.00000 -1.74148 0.00000 0.00000 -1.74148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51169 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.529 0.000 0.000 -544.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.415 0.000 0.000 -156.415 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274624E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274624E-01 :DEN : DENSITY INTEGRALS = -6269.137544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971468 -3.5971468 -3.5919439 -3.5919439 -3.5869355 :EIG00006: -3.5858010 -3.4738286 -3.4735475 -2.2207087 -2.2205937 :EIG00011: -2.2199995 -2.2199781 -2.2199563 -2.2199563 -2.2198661 :EIG00016: -2.2198661 -2.2189713 -2.2189331 -1.4116296 -1.4116296 :EIG00021: -1.4104009 -1.4100422 -1.4100422 -1.4087578 -0.5270493 :EIG00026: -0.4353840 -0.0143316 0.0531711 0.0977875 0.0977875 :EIG00031: 0.1386998 0.1765678 0.1765678 0.2459249 0.2478661 :EIG00036: 0.2868546 0.3135354 0.3135354 0.3299388 0.4281177 :EIG00041: 0.4752804 0.5163718 0.5163718 0.6300720 0.6611380 :EIG00046: 0.7265639 0.7983223 0.7983223 0.8242886 0.9734801 :EIG00051: 1.0542323 1.1097760 1.1259501 1.1259501 1.1567230 :EIG00056: 1.1567230 1.2009990 1.2391372 1.2898572 1.4046552 :EIG00061: 1.4046552 1.4630329 1.4630329 1.4714279 1.5007620 :EIG00066: 1.5787680 1.5993909 1.6442039 1.6442039 1.7027736 :EIG00071: 1.7306013 1.8856600 1.9289773 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136457 2.00000000 :BAN00031: 31 0.107365 0.179210 2.00000000 :BAN00032: 32 0.126201 0.179210 2.00000000 :BAN00033: 33 0.158827 0.212155 2.00000000 :BAN00034: 34 0.182574 0.247187 2.00000000 :BAN00035: 35 0.188249 0.284111 2.00000000 :BAN00036: 36 0.189459 0.286861 2.00000000 :BAN00037: 37 0.238496 0.315337 1.92235776 :BAN00038: 38 0.238496 0.315773 1.89218742 :BAN00039: 39 0.268239 0.406292 0.10466049 :BAN00040: 40 0.268435 0.429858 0.08079433 :BAN00041: 41 0.351652 0.512944 0.00000000 :BAN00042: 42 0.351652 0.516372 0.00000000 :BAN00043: 43 0.515078 0.681181 0.00000000 :BAN00044: 44 0.538908 0.751360 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3385 1.2589 1.2023 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1462 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.222273 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735495 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254864 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490203 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986543026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8281098232 = 26.1214895042 sum_i Sigma_oo(i)*n(i)/2= 81.5905962182 *n/2= 81.5672797921 :EORB -0.696645197218 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492523178 Ry :2S 001: 2S -59.416125039 Ry :2PP001: 2P* -51.118398406 Ry :2P 001: 2P -50.200970383 Ry :3S 001: 3S -6.085453808 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.552 0.000 0.000 426.552 :1S 002: 1S -860.325490695 Ry :2S 002: 2S -108.457612542 Ry :2PP002: 2P* -96.814203348 Ry :2P 002: 2P -94.126913825 Ry :3S 002: 3S -13.214206812 Ry :3PP002: 3P* -9.303147612 Ry :3P 002: 3P -8.934086929 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265972900 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839025 0.000000 14883.122585 14888.961610 :RTO002: 2 39.080602 0.000000 34991.584496 35030.665098 :RTO003: 3 50.243690 0.000000 823.004747 873.248438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000137 for atom 2 spin 1) 0.0000085 :BIG check (qbig,qrms,qtot) 0.456D-05 0.660D-05 0.848D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000049 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000029 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.0837 Expected 0.0410 Next 0.9817 All 0.0345 :INFO : Bounds 0.145D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 0.084 PRED 0.041 NEXT 0.982 :INFO : DMIXM and Projections 0.102D+00 0.982D+00 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.101D-04 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.179D-04 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478921 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.889039 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.977 0.000 0.000 -117.977 partial forces :FOR003: 3.ATOM 97.757 0.000 0.000 -97.757 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.977 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.757 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.757000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18701 *10**21 V / m**2 V20 TOT/SRF= 0.16195 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09350 0.00000 0.00000 -0.09350 0.00000 0.00000 0.00000 -0.09350 0.00000 0.00000 -0.09350 0.00000 0.00000 0.00000 0.18701 0.00000 0.00000 0.18701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74141 *10**21 V / m**2 V20 TOT/SRF= -1.50810 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87070 0.00000 0.00000 0.87070 0.00000 0.00000 0.00000 0.87070 0.00000 0.00000 0.87070 0.00000 0.00000 0.00000 -1.74141 0.00000 0.00000 -1.74141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51167 *10**21 V / m**2 V20 TOT/SRF= -0.44312 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51167 0.00000 0.00000 -0.51167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.549 0.000 0.000 -544.549 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.413 0.000 0.000 -156.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274616E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274616E-01 :DEN : DENSITY INTEGRALS = -6269.137448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971474 -3.5971474 -3.5919445 -3.5919445 -3.5869357 :EIG00006: -3.5858012 -3.4738275 -3.4735464 -2.2207103 -2.2205953 :EIG00011: -2.2200010 -2.2199797 -2.2199579 -2.2199579 -2.2198676 :EIG00016: -2.2198676 -2.2189728 -2.2189346 -1.4116286 -1.4116286 :EIG00021: -1.4103998 -1.4100411 -1.4100411 -1.4087567 -0.5270500 :EIG00026: -0.4353848 -0.0143318 0.0531706 0.0977871 0.0977871 :EIG00031: 0.1386992 0.1765672 0.1765672 0.2459246 0.2478660 :EIG00036: 0.2868540 0.3135350 0.3135350 0.3299382 0.4281173 :EIG00041: 0.4752802 0.5163713 0.5163713 0.6300717 0.6611378 :EIG00046: 0.7265638 0.7983223 0.7983223 0.8242883 0.9734798 :EIG00051: 1.0542324 1.1097757 1.1259498 1.1259498 1.1567229 :EIG00056: 1.1567229 1.2009989 1.2391369 1.2898574 1.4046551 :EIG00061: 1.4046551 1.4630329 1.4630329 1.4714277 1.5007618 :EIG00066: 1.5787680 1.5993909 1.6442041 1.6442041 1.7027734 :EIG00071: 1.7306013 1.8856600 1.9289773 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136456 2.00000000 :BAN00031: 31 0.107364 0.179210 2.00000000 :BAN00032: 32 0.126201 0.179210 2.00000000 :BAN00033: 33 0.158826 0.212155 2.00000000 :BAN00034: 34 0.182574 0.247186 2.00000000 :BAN00035: 35 0.188249 0.284111 2.00000000 :BAN00036: 36 0.189459 0.286860 2.00000000 :BAN00037: 37 0.238496 0.315336 1.92235768 :BAN00038: 38 0.238496 0.315773 1.89218759 :BAN00039: 39 0.268238 0.406291 0.10466033 :BAN00040: 40 0.268434 0.429858 0.08079441 :BAN00041: 41 0.351651 0.512943 0.00000000 :BAN00042: 42 0.351651 0.516371 0.00000000 :BAN00043: 43 0.515078 0.681181 0.00000000 :BAN00044: 44 0.538908 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220614 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734904 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489186 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985727298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492523819 Ry :2S 001: 2S -59.416125716 Ry :2PP001: 2P* -51.118399084 Ry :2P 001: 2P -50.200971061 Ry :3S 001: 3S -6.085454273 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.564 0.000 0.000 426.564 :1S 002: 1S -860.325492170 Ry :2S 002: 2S -108.457614014 Ry :2PP002: 2P* -96.814204813 Ry :2P 002: 2P -94.126915290 Ry :3S 002: 3S -13.214208420 Ry :3PP002: 3P* -9.303149212 Ry :3P 002: 3P -8.934088528 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265971095 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838995 0.000000 14883.122532 14888.961527 :RTO002: 2 39.081718 0.000000 34991.584532 35030.666250 :RTO003: 3 50.243633 0.000000 823.004752 873.248385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478921 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0003109 for atom 1 spin 1) 0.0001173 :BIG check (qbig,qrms,qtot) 0.104D-03 0.128D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000476 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001007 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 25.0877 Expected 0.9817 Next 0.0338 All 28.7940 :INFO : Bounds 0.509D-01 0.200D+00 0.296D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.417 RED 25.088 PRED 0.982 NEXT 0.034 :INFO : DMIXM and Projections 0.509D-01 0.338D-01 :DIRP : |BROYD|= 0.480D-05 |PRATT|= 0.483D-04 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.113D-04 |PRATT|= 0.257D-03 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.985 0.000 0.000 -117.985 partial forces :FOR003: 3.ATOM 97.756 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.985 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.985000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.756000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18702 *10**21 V / m**2 V20 TOT/SRF= 0.16196 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09351 0.00000 0.00000 -0.09351 0.00000 0.00000 0.00000 -0.09351 0.00000 0.00000 -0.09351 0.00000 0.00000 0.00000 0.18702 0.00000 0.00000 0.18702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74142 *10**21 V / m**2 V20 TOT/SRF= -1.50812 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87071 0.00000 0.00000 0.87071 0.00000 0.00000 0.00000 0.87071 0.00000 0.00000 0.87071 0.00000 0.00000 0.00000 -1.74142 0.00000 0.00000 -1.74142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51168 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51168 0.00000 0.00000 -0.51168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.535 0.000 0.000 -544.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.414 0.000 0.000 -156.414 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274620E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274620E-01 :DEN : DENSITY INTEGRALS = -6269.137518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971468 -3.5971468 -3.5919439 -3.5919439 -3.5869353 :EIG00006: -3.5858008 -3.4738282 -3.4735471 -2.2207093 -2.2205943 :EIG00011: -2.2200001 -2.2199787 -2.2199569 -2.2199569 -2.2198667 :EIG00016: -2.2198667 -2.2189719 -2.2189337 -1.4116292 -1.4116292 :EIG00021: -1.4104005 -1.4100418 -1.4100418 -1.4087574 -0.5270496 :EIG00026: -0.4353843 -0.0143316 0.0531710 0.0977875 0.0977875 :EIG00031: 0.1386997 0.1765677 0.1765677 0.2459250 0.2478662 :EIG00036: 0.2868545 0.3135354 0.3135354 0.3299387 0.4281176 :EIG00041: 0.4752803 0.5163717 0.5163717 0.6300720 0.6611379 :EIG00046: 0.7265639 0.7983223 0.7983223 0.8242885 0.9734799 :EIG00051: 1.0542323 1.1097759 1.1259500 1.1259500 1.1567229 :EIG00056: 1.1567229 1.2009990 1.2391370 1.2898573 1.4046552 :EIG00061: 1.4046552 1.4630329 1.4630329 1.4714278 1.5007619 :EIG00066: 1.5787680 1.5993909 1.6442040 1.6442040 1.7027735 :EIG00071: 1.7306013 1.8856600 1.9289773 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136457 2.00000000 :BAN00031: 31 0.107365 0.179210 2.00000000 :BAN00032: 32 0.126201 0.179210 2.00000000 :BAN00033: 33 0.158827 0.212155 2.00000000 :BAN00034: 34 0.182574 0.247187 2.00000000 :BAN00035: 35 0.188249 0.284111 2.00000000 :BAN00036: 36 0.189459 0.286860 2.00000000 :BAN00037: 37 0.238496 0.315337 1.92235761 :BAN00038: 38 0.238496 0.315773 1.89218745 :BAN00039: 39 0.268239 0.406292 0.10466043 :BAN00040: 40 0.268435 0.429858 0.08079452 :BAN00041: 41 0.351651 0.512944 0.00000000 :BAN00042: 42 0.351651 0.516372 0.00000000 :BAN00043: 43 0.515078 0.681181 0.00000000 :BAN00044: 44 0.538908 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220599 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734892 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489188 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985701757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492523266 Ry :2S 001: 2S -59.416125063 Ry :2PP001: 2P* -51.118398439 Ry :2P 001: 2P -50.200970416 Ry :3S 001: 3S -6.085453743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.556 0.000 0.000 426.556 :1S 002: 1S -860.325491203 Ry :2S 002: 2S -108.457613069 Ry :2PP002: 2P* -96.814203869 Ry :2P 002: 2P -94.126914346 Ry :3S 002: 3S -13.214207431 Ry :3PP002: 3P* -9.303148227 Ry :3P 002: 3P -8.934087544 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265972219 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838995 0.000000 14883.122561 14888.961556 :RTO002: 2 39.081702 0.000000 34991.584513 35030.666216 :RTO003: 3 50.243643 0.000000 823.004750 873.248393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000313 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0003091 for atom 1 spin 1) 0.0001161 :BIG check (qbig,qrms,qtot) 0.103D-03 0.127D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000474 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001004 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9966 Expected 0.0338 Next 0.0234 All 0.9967 :INFO : Bounds 0.511D-01 0.200D+00 0.427D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 0.997 PRED 0.034 NEXT 0.023 :INFO : DMIXM and Projections 0.511D-01 0.234D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.481D-04 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.687D-04 |PRATT|= 0.257D-03 ANGLE= 122.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.979 0.000 0.000 -117.979 partial forces :FOR003: 3.ATOM 97.756 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.979 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.756000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18695 *10**21 V / m**2 V20 TOT/SRF= 0.16190 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09347 0.00000 0.00000 -0.09347 0.00000 0.00000 0.00000 -0.09347 0.00000 0.00000 -0.09347 0.00000 0.00000 0.00000 0.18695 0.00000 0.00000 0.18695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74128 *10**21 V / m**2 V20 TOT/SRF= -1.50799 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87064 0.00000 0.00000 0.87064 0.00000 0.00000 0.00000 0.87064 0.00000 0.00000 0.87064 0.00000 0.00000 0.00000 -1.74128 0.00000 0.00000 -1.74128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51165 *10**21 V / m**2 V20 TOT/SRF= -0.44310 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51165 0.00000 0.00000 -0.51165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.589 0.000 0.000 -544.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.411 0.000 0.000 -156.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274601E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274601E-01 :DEN : DENSITY INTEGRALS = -6269.137230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971484 -3.5971484 -3.5919455 -3.5919455 -3.5869363 :EIG00006: -3.5858018 -3.4738254 -3.4735443 -2.2207138 -2.2205989 :EIG00011: -2.2200046 -2.2199833 -2.2199615 -2.2199615 -2.2198712 :EIG00016: -2.2198712 -2.2189764 -2.2189382 -1.4116264 -1.4116264 :EIG00021: -1.4103976 -1.4100390 -1.4100390 -1.4087546 -0.5270514 :EIG00026: -0.4353865 -0.0143324 0.0531698 0.0977861 0.0977861 :EIG00031: 0.1386984 0.1765661 0.1765661 0.2459241 0.2478655 :EIG00036: 0.2868530 0.3135343 0.3135343 0.3299371 0.4281165 :EIG00041: 0.4752796 0.5163702 0.5163702 0.6300711 0.6611373 :EIG00046: 0.7265635 0.7983223 0.7983223 0.8242878 0.9734793 :EIG00051: 1.0542324 1.1097752 1.1259495 1.1259495 1.1567225 :EIG00056: 1.1567225 1.2009985 1.2391363 1.2898576 1.4046549 :EIG00061: 1.4046549 1.4630329 1.4630329 1.4714275 1.5007616 :EIG00066: 1.5787678 1.5993908 1.6442045 1.6442045 1.7027729 :EIG00071: 1.7306012 1.8856600 1.9289773 1.9375101 1.9375101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179209 2.00000000 :BAN00032: 32 0.126200 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247186 2.00000000 :BAN00035: 35 0.188248 0.284110 2.00000000 :BAN00036: 36 0.189458 0.286859 2.00000000 :BAN00037: 37 0.238495 0.315336 1.92235755 :BAN00038: 38 0.238495 0.315772 1.89218778 :BAN00039: 39 0.268238 0.406290 0.10466019 :BAN00040: 40 0.268434 0.429857 0.08079448 :BAN00041: 41 0.351650 0.512942 0.00000000 :BAN00042: 42 0.351650 0.516370 0.00000000 :BAN00043: 43 0.515077 0.681180 0.00000000 :BAN00044: 44 0.538907 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220723 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734917 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489183 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985800580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492525068 Ry :2S 001: 2S -59.416127213 Ry :2PP001: 2P* -51.118400563 Ry :2P 001: 2P -50.200972542 Ry :3S 001: 3S -6.085455189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.590 0.000 0.000 426.590 :1S 002: 1S -860.325495633 Ry :2S 002: 2S -108.457617422 Ry :2PP002: 2P* -96.814208211 Ry :2P 002: 2P -94.126918689 Ry :3S 002: 3S -13.214212111 Ry :3PP002: 3P* -9.303152887 Ry :3P 002: 3P -8.934092202 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265967363 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838990 0.000000 14883.122412 14888.961402 :RTO002: 2 39.081777 0.000000 34991.584604 35030.666381 :RTO003: 3 50.243600 0.000000 823.004761 873.248361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0003139 for atom 1 spin 1) 0.0001213 :BIG check (qbig,qrms,qtot) 0.105D-03 0.129D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000485 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001015 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0175 Expected 0.0234 Next 0.0194 All 1.0121 :INFO : Bounds 0.505D-01 0.200D+00 0.515D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.364 RED 1.018 PRED 0.023 NEXT 0.019 :INFO : DMIXM and Projections 0.505D-01 0.194D-01 :DIRP : |BROYD|= 0.973D-05 |PRATT|= 0.483D-04 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.288D-04 |PRATT|= 0.257D-03 ANGLE= 108.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.999 0.000 0.000 -117.999 partial forces :FOR003: 3.ATOM 97.754 0.000 0.000 -97.754 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.999 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.754 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.754000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18704 *10**21 V / m**2 V20 TOT/SRF= 0.16198 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09352 0.00000 0.00000 -0.09352 0.00000 0.00000 0.00000 -0.09352 0.00000 0.00000 -0.09352 0.00000 0.00000 0.00000 0.18704 0.00000 0.00000 0.18704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74132 *10**21 V / m**2 V20 TOT/SRF= -1.50802 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87066 0.00000 0.00000 0.87066 0.00000 0.00000 0.00000 0.87066 0.00000 0.00000 0.87066 0.00000 0.00000 0.00000 -1.74132 0.00000 0.00000 -1.74132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51163 *10**21 V / m**2 V20 TOT/SRF= -0.44308 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 -0.51163 0.00000 0.00000 -0.51163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.596 0.000 0.000 -544.596 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.413 0.000 0.000 -156.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274595E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274595E-01 :DEN : DENSITY INTEGRALS = -6269.137189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971486 -3.5971486 -3.5919457 -3.5919457 -3.5869366 :EIG00006: -3.5858021 -3.4738251 -3.4735440 -2.2207146 -2.2205997 :EIG00011: -2.2200054 -2.2199840 -2.2199622 -2.2199622 -2.2198720 :EIG00016: -2.2198720 -2.2189772 -2.2189390 -1.4116261 -1.4116261 :EIG00021: -1.4103974 -1.4100387 -1.4100387 -1.4087543 -0.5270518 :EIG00026: -0.4353869 -0.0143326 0.0531696 0.0977859 0.0977859 :EIG00031: 0.1386983 0.1765659 0.1765659 0.2459239 0.2478653 :EIG00036: 0.2868528 0.3135341 0.3135341 0.3299370 0.4281163 :EIG00041: 0.4752794 0.5163699 0.5163699 0.6300711 0.6611372 :EIG00046: 0.7265635 0.7983223 0.7983223 0.8242876 0.9734788 :EIG00051: 1.0542324 1.1097750 1.1259495 1.1259495 1.1567223 :EIG00056: 1.1567223 1.2009985 1.2391362 1.2898576 1.4046548 :EIG00061: 1.4046548 1.4630330 1.4630330 1.4714272 1.5007617 :EIG00066: 1.5787678 1.5993909 1.6442044 1.6442044 1.7027726 :EIG00071: 1.7306012 1.8856600 1.9289773 1.9375101 1.9375101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179209 2.00000000 :BAN00032: 32 0.126199 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247186 2.00000000 :BAN00035: 35 0.188248 0.284110 2.00000000 :BAN00036: 36 0.189458 0.286859 2.00000000 :BAN00037: 37 0.238495 0.315336 1.92235749 :BAN00038: 38 0.238495 0.315772 1.89218766 :BAN00039: 39 0.268237 0.406290 0.10466033 :BAN00040: 40 0.268433 0.429857 0.08079452 :BAN00041: 41 0.351650 0.512942 0.00000000 :BAN00042: 42 0.351650 0.516370 0.00000000 :BAN00043: 43 0.515077 0.681180 0.00000000 :BAN00044: 44 0.538907 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220704 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734919 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985820728 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492524806 Ry :2S 001: 2S -59.416127400 Ry :2PP001: 2P* -51.118400697 Ry :2P 001: 2P -50.200972680 Ry :3S 001: 3S -6.085455461 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.595 0.000 0.000 426.595 :1S 002: 1S -860.325495916 Ry :2S 002: 2S -108.457617797 Ry :2PP002: 2P* -96.814208561 Ry :2P 002: 2P -94.126919042 Ry :3S 002: 3S -13.214212912 Ry :3PP002: 3P* -9.303153686 Ry :3P 002: 3P -8.934093006 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265966954 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838987 0.000000 14883.122327 14888.961314 :RTO002: 2 39.081793 0.000000 34991.584638 35030.666431 :RTO003: 3 50.243596 0.000000 823.004768 873.248364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000427 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0003158 for atom 1 spin 1) 0.0001227 :BIG check (qbig,qrms,qtot) 0.105D-03 0.130D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000487 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001018 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 1.0041 Expected 0.0194 Next 0.0181 All 1.0031 :INFO : Bounds 0.503D-01 0.200D+00 0.553D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.336 RED 1.004 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.503D-01 0.181D-01 :DIRP : |BROYD|= 0.816D-05 |PRATT|= 0.481D-04 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.271D-04 |PRATT|= 0.257D-03 ANGLE= 111.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.001 0.000 0.000 -118.001 partial forces :FOR003: 3.ATOM 97.756 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.001 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.001000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.756000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18714 *10**21 V / m**2 V20 TOT/SRF= 0.16207 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 0.18714 0.00000 0.00000 0.18714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74136 *10**21 V / m**2 V20 TOT/SRF= -1.50806 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87068 0.00000 0.00000 0.87068 0.00000 0.00000 0.00000 0.87068 0.00000 0.00000 0.87068 0.00000 0.00000 0.00000 -1.74136 0.00000 0.00000 -1.74136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51161 *10**21 V / m**2 V20 TOT/SRF= -0.44307 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 -0.51161 0.00000 0.00000 -0.51161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.594 0.000 0.000 -544.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.416 0.000 0.000 -156.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :DEN : DENSITY INTEGRALS = -6269.137203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971485 -3.5971485 -3.5919456 -3.5919456 -3.5869365 :EIG00006: -3.5858021 -3.4738254 -3.4735443 -2.2207146 -2.2205997 :EIG00011: -2.2200054 -2.2199840 -2.2199622 -2.2199622 -2.2198720 :EIG00016: -2.2198720 -2.2189771 -2.2189390 -1.4116265 -1.4116265 :EIG00021: -1.4103977 -1.4100390 -1.4100390 -1.4087546 -0.5270517 :EIG00026: -0.4353869 -0.0143326 0.0531698 0.0977860 0.0977860 :EIG00031: 0.1386985 0.1765660 0.1765660 0.2459241 0.2478653 :EIG00036: 0.2868530 0.3135342 0.3135342 0.3299372 0.4281162 :EIG00041: 0.4752792 0.5163699 0.5163699 0.6300712 0.6611371 :EIG00046: 0.7265635 0.7983222 0.7983222 0.8242876 0.9734783 :EIG00051: 1.0542322 1.1097749 1.1259497 1.1259497 1.1567222 :EIG00056: 1.1567222 1.2009985 1.2391363 1.2898575 1.4046548 :EIG00061: 1.4046548 1.4630331 1.4630331 1.4714270 1.5007619 :EIG00066: 1.5787678 1.5993910 1.6442042 1.6442042 1.7027723 :EIG00071: 1.7306011 1.8856600 1.9289774 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179209 2.00000000 :BAN00032: 32 0.126200 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247186 2.00000000 :BAN00035: 35 0.188248 0.284110 2.00000000 :BAN00036: 36 0.189458 0.286859 2.00000000 :BAN00037: 37 0.238495 0.315336 1.92235738 :BAN00038: 38 0.238495 0.315772 1.89218744 :BAN00039: 39 0.268237 0.406290 0.10466056 :BAN00040: 40 0.268434 0.429857 0.08079462 :BAN00041: 41 0.351650 0.512942 0.00000000 :BAN00042: 42 0.351650 0.516370 0.00000000 :BAN00043: 43 0.515077 0.681179 0.00000000 :BAN00044: 44 0.538907 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220691 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734903 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489181 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000001 :SUM : SUM OF EIGENVALUES = -115.985821133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492524183 Ry :2S 001: 2S -59.416127190 Ry :2PP001: 2P* -51.118400437 Ry :2P 001: 2P -50.200972425 Ry :3S 001: 3S -6.085455385 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.596 0.000 0.000 426.596 :1S 002: 1S -860.325495306 Ry :2S 002: 2S -108.457617313 Ry :2PP002: 2P* -96.814208047 Ry :2P 002: 2P -94.126918532 Ry :3S 002: 3S -13.214212892 Ry :3PP002: 3P* -9.303153667 Ry :3P 002: 3P -8.934092995 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.657 0.000 0.000 58.657 :1S 003: 1S -75.265967511 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838985 0.000000 14883.122256 14888.961241 :RTO002: 2 39.081797 0.000000 34991.584661 35030.666458 :RTO003: 3 50.243601 0.000000 823.004776 873.248377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DIS : CHARGE DISTANCE ( 0.0003172 for atom 1 spin 1) 0.0001234 :BIG check (qbig,qrms,qtot) 0.106D-03 0.131D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000489 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001021 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0028 Expected 0.0181 Next 0.0154 All 1.0025 :INFO : Bounds 0.502D-01 0.200D+00 0.651D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.309 RED 1.003 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.502D-01 0.154D-01 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.478D-04 ANGLE= 127.2 DEGREES :DIRB : |BROYD|= 0.576D-04 |PRATT|= 0.257D-03 ANGLE= 143.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478850 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.998 0.000 0.000 -117.998 partial forces :FOR003: 3.ATOM 97.759 0.000 0.000 -97.759 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.759 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.759000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18714 *10**21 V / m**2 V20 TOT/SRF= 0.16206 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 0.18714 0.00000 0.00000 0.18714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74125 *10**21 V / m**2 V20 TOT/SRF= -1.50797 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87063 0.00000 0.00000 0.87063 0.00000 0.00000 0.00000 0.87063 0.00000 0.00000 0.87063 0.00000 0.00000 0.00000 -1.74125 0.00000 0.00000 -1.74125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51160 *10**21 V / m**2 V20 TOT/SRF= -0.44306 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 -0.51160 0.00000 0.00000 -0.51160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.598 0.000 0.000 -544.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.419 0.000 0.000 -156.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904508E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274585E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274585E-01 :DEN : DENSITY INTEGRALS = -6269.137224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971483 -3.5971483 -3.5919454 -3.5919454 -3.5869362 :EIG00006: -3.5858017 -3.4738260 -3.4735448 -2.2207144 -2.2205994 :EIG00011: -2.2200052 -2.2199838 -2.2199620 -2.2199620 -2.2198718 :EIG00016: -2.2198718 -2.2189769 -2.2189387 -1.4116270 -1.4116270 :EIG00021: -1.4103982 -1.4100396 -1.4100396 -1.4087551 -0.5270515 :EIG00026: -0.4353869 -0.0143325 0.0531701 0.0977863 0.0977863 :EIG00031: 0.1386989 0.1765662 0.1765662 0.2459245 0.2478655 :EIG00036: 0.2868533 0.3135346 0.3135346 0.3299374 0.4281163 :EIG00041: 0.4752790 0.5163699 0.5163699 0.6300714 0.6611371 :EIG00046: 0.7265636 0.7983221 0.7983221 0.8242876 0.9734775 :EIG00051: 1.0542321 1.1097747 1.1259500 1.1259500 1.1567220 :EIG00056: 1.1567220 1.2009984 1.2391364 1.2898574 1.4046547 :EIG00061: 1.4046547 1.4630332 1.4630332 1.4714266 1.5007624 :EIG00066: 1.5787678 1.5993913 1.6442039 1.6442039 1.7027719 :EIG00071: 1.7306011 1.8856601 1.9289774 1.9375099 1.9375099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136455 2.00000000 :BAN00031: 31 0.107364 0.179209 2.00000000 :BAN00032: 32 0.126200 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212155 2.00000000 :BAN00034: 34 0.182574 0.247186 2.00000000 :BAN00035: 35 0.188249 0.284110 2.00000000 :BAN00036: 36 0.189459 0.286859 2.00000000 :BAN00037: 37 0.238496 0.315336 1.92235709 :BAN00038: 38 0.238496 0.315772 1.89218721 :BAN00039: 39 0.268238 0.406290 0.10466090 :BAN00040: 40 0.268434 0.429857 0.08079480 :BAN00041: 41 0.351650 0.512942 0.00000000 :BAN00042: 42 0.351650 0.516370 0.00000000 :BAN00043: 43 0.515077 0.681179 0.00000000 :BAN00044: 44 0.538906 0.751359 0.00000000 :BAN00045: 45 0.615255 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220744 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734886 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489184 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985815841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492524142 Ry :2S 001: 2S -59.416127387 Ry :2PP001: 2P* -51.118400614 Ry :2P 001: 2P -50.200972603 Ry :3S 001: 3S -6.085455166 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.601 0.000 0.000 426.601 :1S 002: 1S -860.325494355 Ry :2S 002: 2S -108.457616490 Ry :2PP002: 2P* -96.814207193 Ry :2P 002: 2P -94.126917682 Ry :3S 002: 3S -13.214212654 Ry :3PP002: 3P* -9.303153432 Ry :3P 002: 3P -8.934092771 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265968377 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838980 0.000000 14883.122182 14888.961161 :RTO002: 2 39.081800 0.000000 34991.584680 35030.666480 :RTO003: 3 50.243609 0.000000 823.004785 873.248394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478850 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0003187 for atom 1 spin 1) 0.0001242 :BIG check (qbig,qrms,qtot) 0.106D-03 0.131D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000496 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001029 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0115 Expected 0.0154 Next 0.0130 All 1.0086 :INFO : Bounds 0.498D-01 0.200D+00 0.770D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 1.012 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.498D-01 0.130D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.478D-04 ANGLE= 129.3 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.257D-03 ANGLE= 152.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.997 0.000 0.000 -117.997 partial forces :FOR003: 3.ATOM 97.761 0.000 0.000 -97.761 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.997 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.761 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.761000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18715 *10**21 V / m**2 V20 TOT/SRF= 0.16207 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 0.18715 0.00000 0.00000 0.18715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74120 *10**21 V / m**2 V20 TOT/SRF= -1.50792 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87060 0.00000 0.00000 0.87060 0.00000 0.00000 0.00000 0.87060 0.00000 0.00000 0.87060 0.00000 0.00000 0.00000 -1.74120 0.00000 0.00000 -1.74120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51158 *10**21 V / m**2 V20 TOT/SRF= -0.44304 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 -0.51158 0.00000 0.00000 -0.51158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.623 0.000 0.000 -544.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.421 0.000 0.000 -156.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274576E-01 :DEN : DENSITY INTEGRALS = -6269.137176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971497 -3.5971497 -3.5919468 -3.5919468 -3.5869375 :EIG00006: -3.5858030 -3.4738262 -3.4735451 -2.2207141 -2.2205991 :EIG00011: -2.2200048 -2.2199835 -2.2199617 -2.2199617 -2.2198714 :EIG00016: -2.2198714 -2.2189766 -2.2189384 -1.4116273 -1.4116273 :EIG00021: -1.4103984 -1.4100399 -1.4100399 -1.4087553 -0.5270514 :EIG00026: -0.4353869 -0.0143326 0.0531698 0.0977857 0.0977857 :EIG00031: 0.1386981 0.1765658 0.1765658 0.2459236 0.2478647 :EIG00036: 0.2868522 0.3135339 0.3135339 0.3299361 0.4281161 :EIG00041: 0.4752787 0.5163694 0.5163694 0.6300711 0.6611366 :EIG00046: 0.7265636 0.7983221 0.7983221 0.8242874 0.9734765 :EIG00051: 1.0542320 1.1097746 1.1259501 1.1259501 1.1567218 :EIG00056: 1.1567218 1.2009983 1.2391365 1.2898576 1.4046546 :EIG00061: 1.4046546 1.4630333 1.4630333 1.4714262 1.5007625 :EIG00066: 1.5787675 1.5993914 1.6442036 1.6442036 1.7027713 :EIG00071: 1.7306011 1.8856601 1.9289775 1.9375099 1.9375099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179209 2.00000000 :BAN00032: 32 0.126199 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247185 2.00000000 :BAN00035: 35 0.188248 0.284109 2.00000000 :BAN00036: 36 0.189458 0.286858 2.00000000 :BAN00037: 37 0.238495 0.315335 1.92235726 :BAN00038: 38 0.238495 0.315772 1.89218746 :BAN00039: 39 0.268237 0.406290 0.10466105 :BAN00040: 40 0.268433 0.429857 0.08079422 :BAN00041: 41 0.351649 0.512941 0.00000000 :BAN00042: 42 0.351649 0.516369 0.00000000 :BAN00043: 43 0.515076 0.681179 0.00000000 :BAN00044: 44 0.538906 0.751359 0.00000000 :BAN00045: 45 0.615254 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220744 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734847 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985843672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492525696 Ry :2S 001: 2S -59.416129484 Ry :2PP001: 2P* -51.118402658 Ry :2P 001: 2P -50.200974653 Ry :3S 001: 3S -6.085456630 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.621 0.000 0.000 426.621 :1S 002: 1S -860.325493288 Ry :2S 002: 2S -108.457615530 Ry :2PP002: 2P* -96.814206204 Ry :2P 002: 2P -94.126916697 Ry :3S 002: 3S -13.214212292 Ry :3PP002: 3P* -9.303153075 Ry :3P 002: 3P -8.934092425 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265968996 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838977 0.000000 14883.122089 14888.961067 :RTO002: 2 39.081798 0.000000 34991.584702 35030.666500 :RTO003: 3 50.243613 0.000000 823.004797 873.248410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479304 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0003280 for atom 1 spin 1) 0.0001270 :BIG check (qbig,qrms,qtot) 0.109D-03 0.135D-03 0.127D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000503 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001052 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 1.0183 Expected 0.0130 Next 0.0132 All 1.0218 :INFO : Bounds 0.487D-01 0.200D+00 0.759D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 1.018 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.487D-01 0.132D-01 :DIRP : |BROYD|= 0.629D-05 |PRATT|= 0.472D-04 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.217D-04 |PRATT|= 0.257D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478851 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.002 0.000 0.000 -118.002 partial forces :FOR003: 3.ATOM 97.763 0.000 0.000 -97.763 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.002 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.763 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.763000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18716 *10**21 V / m**2 V20 TOT/SRF= 0.16209 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09358 0.00000 0.00000 -0.09358 0.00000 0.00000 0.00000 -0.09358 0.00000 0.00000 -0.09358 0.00000 0.00000 0.00000 0.18716 0.00000 0.00000 0.18716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74123 *10**21 V / m**2 V20 TOT/SRF= -1.50795 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87061 0.00000 0.00000 0.87061 0.00000 0.00000 0.00000 0.87061 0.00000 0.00000 0.87061 0.00000 0.00000 0.00000 -1.74123 0.00000 0.00000 -1.74123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51158 *10**21 V / m**2 V20 TOT/SRF= -0.44305 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 0.25579 0.00000 0.00000 0.25579 0.00000 0.00000 0.00000 -0.51158 0.00000 0.00000 -0.51158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.619 0.000 0.000 -544.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.420 0.000 0.000 -156.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904540E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274578E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274578E-01 :DEN : DENSITY INTEGRALS = -6269.137191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971496 -3.5971496 -3.5919467 -3.5919467 -3.5869374 :EIG00006: -3.5858029 -3.4738262 -3.4735451 -2.2207140 -2.2205990 :EIG00011: -2.2200047 -2.2199834 -2.2199616 -2.2199616 -2.2198713 :EIG00016: -2.2198713 -2.2189765 -2.2189383 -1.4116273 -1.4116273 :EIG00021: -1.4103984 -1.4100398 -1.4100398 -1.4087553 -0.5270515 :EIG00026: -0.4353868 -0.0143326 0.0531698 0.0977858 0.0977858 :EIG00031: 0.1386981 0.1765659 0.1765659 0.2459236 0.2478648 :EIG00036: 0.2868523 0.3135339 0.3135339 0.3299363 0.4281161 :EIG00041: 0.4752788 0.5163694 0.5163694 0.6300711 0.6611367 :EIG00046: 0.7265636 0.7983221 0.7983221 0.8242874 0.9734767 :EIG00051: 1.0542320 1.1097747 1.1259501 1.1259501 1.1567219 :EIG00056: 1.1567219 1.2009983 1.2391365 1.2898576 1.4046547 :EIG00061: 1.4046547 1.4630333 1.4630333 1.4714263 1.5007625 :EIG00066: 1.5787676 1.5993914 1.6442037 1.6442037 1.7027715 :EIG00071: 1.7306011 1.8856601 1.9289775 1.9375099 1.9375099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179209 2.00000000 :BAN00032: 32 0.126199 0.179209 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247185 2.00000000 :BAN00035: 35 0.188248 0.284109 2.00000000 :BAN00036: 36 0.189458 0.286858 2.00000000 :BAN00037: 37 0.238495 0.315335 1.92235729 :BAN00038: 38 0.238495 0.315772 1.89218746 :BAN00039: 39 0.268237 0.406290 0.10466098 :BAN00040: 40 0.268433 0.429857 0.08079427 :BAN00041: 41 0.351649 0.512941 0.00000000 :BAN00042: 42 0.351649 0.516369 0.00000000 :BAN00043: 43 0.515077 0.681179 0.00000000 :BAN00044: 44 0.538906 0.751359 0.00000000 :BAN00045: 45 0.615254 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220730 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734865 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489181 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985838674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492525468 Ry :2S 001: 2S -59.416129170 Ry :2PP001: 2P* -51.118402351 Ry :2P 001: 2P -50.200974345 Ry :3S 001: 3S -6.085456488 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.617 0.000 0.000 426.617 :1S 002: 1S -860.325493211 Ry :2S 002: 2S -108.457615464 Ry :2PP002: 2P* -96.814206138 Ry :2P 002: 2P -94.126916631 Ry :3S 002: 3S -13.214212184 Ry :3PP002: 3P* -9.303152968 Ry :3P 002: 3P -8.934092317 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265968953 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838979 0.000000 14883.122106 14888.961085 :RTO002: 2 39.081796 0.000000 34991.584696 35030.666491 :RTO003: 3 50.243612 0.000000 823.004795 873.248407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478851 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0003265 for atom 1 spin 1) 0.0001264 :BIG check (qbig,qrms,qtot) 0.109D-03 0.135D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001047 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9949 Expected 0.0132 Next 0.0114 All 0.9952 :INFO : Bounds 0.490D-01 0.200D+00 0.880D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.234 RED 0.995 PRED 0.013 NEXT 0.011 :INFO : DMIXM and Projections 0.490D-01 0.114D-01 :DIRP : |BROYD|= 0.280D-04 |PRATT|= 0.469D-04 ANGLE= 146.6 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.257D-03 ANGLE= 151.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.002 0.000 0.000 -118.002 partial forces :FOR003: 3.ATOM 97.762 0.000 0.000 -97.762 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.002 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.762 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.762000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.18712 *10**21 V / m**2 V20 TOT/SRF= 0.16205 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09356 0.00000 0.00000 -0.09356 0.00000 0.00000 0.00000 -0.09356 0.00000 0.00000 -0.09356 0.00000 0.00000 0.00000 0.18712 0.00000 0.00000 0.18712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74116 *10**21 V / m**2 V20 TOT/SRF= -1.50789 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87058 0.00000 0.00000 0.87058 0.00000 0.00000 0.00000 0.87058 0.00000 0.00000 0.87058 0.00000 0.00000 0.00000 -1.74116 0.00000 0.00000 -1.74116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51160 *10**21 V / m**2 V20 TOT/SRF= -0.44306 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 -0.51160 0.00000 0.00000 -0.51160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.631 0.000 0.000 -544.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.422 0.000 0.000 -156.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904588E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274570E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274570E-01 :DEN : DENSITY INTEGRALS = -6269.137095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31611 -0.56194 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971498 -3.5971498 -3.5919469 -3.5919469 -3.5869378 :EIG00006: -3.5858033 -3.4738264 -3.4735453 -2.2207150 -2.2206000 :EIG00011: -2.2200058 -2.2199844 -2.2199626 -2.2199626 -2.2198723 :EIG00016: -2.2198723 -2.2189775 -2.2189393 -1.4116275 -1.4116275 :EIG00021: -1.4103985 -1.4100401 -1.4100401 -1.4087554 -0.5270513 :EIG00026: -0.4353870 -0.0143325 0.0531701 0.0977857 0.0977857 :EIG00031: 0.1386984 0.1765658 0.1765658 0.2459235 0.2478646 :EIG00036: 0.2868523 0.3135339 0.3135339 0.3299362 0.4281160 :EIG00041: 0.4752784 0.5163690 0.5163690 0.6300712 0.6611365 :EIG00046: 0.7265635 0.7983221 0.7983221 0.8242873 0.9734760 :EIG00051: 1.0542320 1.1097745 1.1259505 1.1259505 1.1567216 :EIG00056: 1.1567216 1.2009981 1.2391364 1.2898574 1.4046545 :EIG00061: 1.4046545 1.4630333 1.4630333 1.4714259 1.5007630 :EIG00066: 1.5787675 1.5993916 1.6442034 1.6442034 1.7027710 :EIG00071: 1.7306011 1.8856603 1.9289776 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136455 2.00000000 :BAN00031: 31 0.107363 0.179210 2.00000000 :BAN00032: 32 0.126199 0.179210 2.00000000 :BAN00033: 33 0.158825 0.212154 2.00000000 :BAN00034: 34 0.182573 0.247185 2.00000000 :BAN00035: 35 0.188249 0.284109 2.00000000 :BAN00036: 36 0.189458 0.286858 2.00000000 :BAN00037: 37 0.238495 0.315335 1.92235718 :BAN00038: 38 0.238495 0.315772 1.89218727 :BAN00039: 39 0.268237 0.406290 0.10466151 :BAN00040: 40 0.268433 0.429857 0.08079404 :BAN00041: 41 0.351649 0.512941 0.00000000 :BAN00042: 42 0.351649 0.516369 0.00000000 :BAN00043: 43 0.515076 0.681178 0.00000000 :BAN00044: 44 0.538905 0.751359 0.00000000 :BAN00045: 45 0.615254 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4170 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.220675 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.734814 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489185 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985865214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492525982 Ry :2S 001: 2S -59.416130191 Ry :2PP001: 2P* -51.118403325 Ry :2P 001: 2P -50.200975322 Ry :3S 001: 3S -6.085456876 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.631 0.000 0.000 426.631 :1S 002: 1S -860.325495023 Ry :2S 002: 2S -108.457617014 Ry :2PP002: 2P* -96.814207731 Ry :2P 002: 2P -94.126918218 Ry :3S 002: 3S -13.214213256 Ry :3PP002: 3P* -9.303154031 Ry :3P 002: 3P -8.934093371 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265969030 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838971 0.000000 14883.122058 14888.961029 :RTO002: 2 39.081810 0.000000 34991.584731 35030.666541 :RTO003: 3 50.243615 0.000000 823.004803 873.248417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0003326 for atom 1 spin 1) 0.0001288 :BIG check (qbig,qrms,qtot) 0.111D-03 0.137D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000515 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001072 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0255 Expected 0.0114 Next 0.1347 All 1.0234 :INFO : Bounds 0.478D-01 0.200D+00 0.742D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.779 RED 1.026 PRED 0.011 NEXT 0.135 :INFO : DMIXM and Projections 0.478D-01 0.135D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.531D-04 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.429D-02 |PRATT|= 0.258D-03 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479282 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.000 0.000 0.000 -118.000 partial forces :FOR003: 3.ATOM 97.764 0.000 0.000 -97.764 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.764 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.764000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.18824 *10**21 V / m**2 V20 TOT/SRF= 0.16302 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09412 0.00000 0.00000 -0.09412 0.00000 0.00000 0.00000 -0.09412 0.00000 0.00000 -0.09412 0.00000 0.00000 0.00000 0.18824 0.00000 0.00000 0.18824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74370 *10**21 V / m**2 V20 TOT/SRF= -1.51009 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87185 0.00000 0.00000 0.87185 0.00000 0.00000 0.00000 0.87185 0.00000 0.00000 0.87185 0.00000 0.00000 0.00000 -1.74370 0.00000 0.00000 -1.74370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51132 *10**21 V / m**2 V20 TOT/SRF= -0.44281 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 0.25566 0.00000 0.00000 0.25566 0.00000 0.00000 0.00000 -0.51132 0.00000 0.00000 -0.51132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.837 0.000 0.000 -543.837 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.371 0.000 0.000 -156.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274933E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274933E-01 :DEN : DENSITY INTEGRALS = -6269.141324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41201 -0.39348 v5,v5c,v5x -1.31613 -0.56199 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971169 -3.5971169 -3.5919137 -3.5919137 -3.5868997 :EIG00006: -3.5857651 -3.4738237 -3.4735426 -2.2206810 -2.2205660 :EIG00011: -2.2199718 -2.2199505 -2.2199300 -2.2199300 -2.2198398 :EIG00016: -2.2198398 -2.2189455 -2.2189073 -1.4116235 -1.4116235 :EIG00021: -1.4103989 -1.4100361 -1.4100361 -1.4087558 -0.5270513 :EIG00026: -0.4353785 -0.0143327 0.0531692 0.0978009 0.0978009 :EIG00031: 0.1387076 0.1765765 0.1765765 0.2459438 0.2478860 :EIG00036: 0.2868722 0.3135496 0.3135496 0.3299615 0.4281227 :EIG00041: 0.4752917 0.5163918 0.5163918 0.6300752 0.6611481 :EIG00046: 0.7265667 0.7983227 0.7983227 0.8242931 0.9735087 :EIG00051: 1.0542341 1.1097804 1.1259401 1.1259401 1.1567317 :EIG00056: 1.1567317 1.2010068 1.2391386 1.2898596 1.4046625 :EIG00061: 1.4046625 1.4630320 1.4630320 1.4714421 1.5007477 :EIG00066: 1.5787745 1.5993856 1.6442133 1.6442133 1.7027912 :EIG00071: 1.7305989 1.8856541 1.9289743 1.9375128 1.9375128 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136464 2.00000000 :BAN00031: 31 0.107376 0.179201 2.00000000 :BAN00032: 32 0.126211 0.179201 2.00000000 :BAN00033: 33 0.158835 0.212170 2.00000000 :BAN00034: 34 0.182584 0.247206 2.00000000 :BAN00035: 35 0.188252 0.284128 2.00000000 :BAN00036: 36 0.189473 0.286878 2.00000000 :BAN00037: 37 0.238514 0.315350 1.92236041 :BAN00038: 38 0.238514 0.315787 1.89219324 :BAN00039: 39 0.268265 0.406305 0.10465090 :BAN00040: 40 0.268461 0.429864 0.08081472 :BAN00041: 41 0.351673 0.512964 0.00000000 :BAN00042: 42 0.351673 0.516392 0.00000000 :BAN00043: 43 0.515086 0.681200 0.00000000 :BAN00044: 44 0.538927 0.751358 0.00000000 :BAN00045: 45 0.615266 0.784057 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2153 0.0277 2.1324 4.3182 0.0000 1.3376 1.2584 1.2024 2.4169 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222754 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736500 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489125 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984448475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8230793437 = 26.1209691339 sum_i Sigma_oo(i)*n(i)/2= 81.5874049619 *n/2= 81.5613968742 :EORB -0.696519891068 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479851 Ry :2S 001: 2S -59.416062569 Ry :2PP001: 2P* -51.118337692 Ry :2P 001: 2P -50.200909523 Ry :3S 001: 3S -6.085418378 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.907 0.000 0.000 425.907 :1S 002: 1S -860.325445204 Ry :2S 002: 2S -108.457574223 Ry :2PP002: 2P* -96.814163916 Ry :2P 002: 2P -94.126874547 Ry :3S 002: 3S -13.214178562 Ry :3PP002: 3P* -9.303119532 Ry :3P 002: 3P -8.934059048 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.265970313 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839208 0.000000 14883.124443 14888.963651 :RTO002: 2 39.081364 0.000000 34991.583417 35030.664780 :RTO003: 3 50.243610 0.000000 823.004445 873.248055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479274 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479282 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0000299 for atom 1 spin 1) 0.0000203 :BIG check (qbig,qrms,qtot) 0.995D-05 0.153D-04 0.203D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000270 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000077 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.3741 Expected 0.1347 Next 0.9977 All 0.1102 :INFO : Bounds 0.957D-01 0.200D+00 0.100D+00 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 3.695 RED 0.374 PRED 0.135 NEXT 0.998 :INFO : DMIXM and Projections 0.957D-01 0.998D+00 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.431D-04 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.572D-04 |PRATT|= 0.564D-04 ANGLE= 9.4 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.930 0.000 0.000 -117.930 partial forces :FOR003: 3.ATOM 97.718 0.000 0.000 -97.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.930 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.718000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.18812 *10**21 V / m**2 V20 TOT/SRF= 0.16291 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09406 0.00000 0.00000 -0.09406 0.00000 0.00000 0.00000 -0.09406 0.00000 0.00000 -0.09406 0.00000 0.00000 0.00000 0.18812 0.00000 0.00000 0.18812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74353 *10**21 V / m**2 V20 TOT/SRF= -1.50994 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87176 0.00000 0.00000 0.87176 0.00000 0.00000 0.00000 0.87176 0.00000 0.00000 0.87176 0.00000 0.00000 0.00000 -1.74353 0.00000 0.00000 -1.74353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51123 *10**21 V / m**2 V20 TOT/SRF= -0.44273 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 -0.51123 0.00000 0.00000 -0.51123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.933 0.000 0.000 -543.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.358 0.000 0.000 -156.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274900E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274900E-01 :DEN : DENSITY INTEGRALS = -6269.141079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41201 -0.39349 v5,v5c,v5x -1.31614 -0.56199 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971191 -3.5971191 -3.5919159 -3.5919159 -3.5869018 :EIG00006: -3.5857672 -3.4738217 -3.4735406 -2.2206837 -2.2205687 :EIG00011: -2.2199745 -2.2199532 -2.2199326 -2.2199326 -2.2198424 :EIG00016: -2.2198424 -2.2189481 -2.2189099 -1.4116215 -1.4116215 :EIG00021: -1.4103969 -1.4100341 -1.4100341 -1.4087539 -0.5270524 :EIG00026: -0.4353794 -0.0143330 0.0531679 0.0977992 0.0977992 :EIG00031: 0.1387056 0.1765750 0.1765750 0.2459419 0.2478847 :EIG00036: 0.2868700 0.3135480 0.3135480 0.3299592 0.4281225 :EIG00041: 0.4752913 0.5163908 0.5163908 0.6300742 0.6611471 :EIG00046: 0.7265663 0.7983232 0.7983232 0.8242926 0.9735070 :EIG00051: 1.0542343 1.1097804 1.1259394 1.1259394 1.1567317 :EIG00056: 1.1567317 1.2010069 1.2391382 1.2898616 1.4046631 :EIG00061: 1.4046631 1.4630320 1.4630320 1.4714414 1.5007467 :EIG00066: 1.5787746 1.5993852 1.6442137 1.6442137 1.7027900 :EIG00071: 1.7305993 1.8856537 1.9289748 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136463 2.00000000 :BAN00031: 31 0.107375 0.179200 2.00000000 :BAN00032: 32 0.126209 0.179200 2.00000000 :BAN00033: 33 0.158834 0.212168 2.00000000 :BAN00034: 34 0.182582 0.247204 2.00000000 :BAN00035: 35 0.188251 0.284127 2.00000000 :BAN00036: 36 0.189472 0.286876 2.00000000 :BAN00037: 37 0.238512 0.315349 1.92235656 :BAN00038: 38 0.238512 0.315785 1.89218808 :BAN00039: 39 0.268263 0.406304 0.10464515 :BAN00040: 40 0.268459 0.429864 0.08081021 :BAN00041: 41 0.351671 0.512963 0.00000000 :BAN00042: 42 0.351671 0.516391 0.00000000 :BAN00043: 43 0.515085 0.681200 0.00000000 :BAN00044: 44 0.538927 0.751358 0.00000000 :BAN00045: 45 0.615266 0.784056 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3376 1.2603 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.300541 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722532 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489945 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985476480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492480073 Ry :2S 001: 2S -59.416063965 Ry :2PP001: 2P* -51.118338936 Ry :2P 001: 2P -50.200910781 Ry :3S 001: 3S -6.085420565 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.969 0.000 0.000 425.969 :1S 002: 1S -860.325450610 Ry :2S 002: 2S -108.457578842 Ry :2PP002: 2P* -96.814168676 Ry :2P 002: 2P -94.126879288 Ry :3S 002: 3S -13.214181376 Ry :3PP002: 3P* -9.303122321 Ry :3P 002: 3P -8.934061801 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.649 0.000 0.000 58.649 :1S 003: 1S -75.265967545 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839396 0.000000 14883.124138 14888.963534 :RTO002: 2 39.080159 0.000000 34991.583580 35030.663738 :RTO003: 3 50.243500 0.000000 823.004479 873.247979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DIS : CHARGE DISTANCE ( 0.0003134 for atom 1 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.104D-03 0.148D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000769 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001241 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 11.5337 Expected 0.9977 Next 0.0926 All 10.6565 :INFO : Bounds 0.478D-01 0.200D+00 0.108D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 11.534 PRED 0.998 NEXT 0.093 :INFO : DMIXM and Projections 0.478D-01 0.926D-01 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.608D-04 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.452D-04 |PRATT|= 0.299D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.964 0.000 0.000 -117.964 partial forces :FOR003: 3.ATOM 97.709 0.000 0.000 -97.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.964 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.964000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.709000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.18822 *10**21 V / m**2 V20 TOT/SRF= 0.16300 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09411 0.00000 0.00000 -0.09411 0.00000 0.00000 0.00000 -0.09411 0.00000 0.00000 -0.09411 0.00000 0.00000 0.00000 0.18822 0.00000 0.00000 0.18822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74358 *10**21 V / m**2 V20 TOT/SRF= -1.50998 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87179 0.00000 0.00000 0.87179 0.00000 0.00000 0.00000 0.87179 0.00000 0.00000 0.87179 0.00000 0.00000 0.00000 -1.74358 0.00000 0.00000 -1.74358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51128 *10**21 V / m**2 V20 TOT/SRF= -0.44278 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.886 0.000 0.000 -543.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.366 0.000 0.000 -156.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274914E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274914E-01 :DEN : DENSITY INTEGRALS = -6269.141187 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41201 -0.39348 v5,v5c,v5x -1.31613 -0.56199 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971176 -3.5971176 -3.5919144 -3.5919144 -3.5869006 :EIG00006: -3.5857661 -3.4738229 -3.4735418 -2.2206827 -2.2205677 :EIG00011: -2.2199735 -2.2199522 -2.2199317 -2.2199317 -2.2198414 :EIG00016: -2.2198414 -2.2189471 -2.2189090 -1.4116227 -1.4116227 :EIG00021: -1.4103981 -1.4100353 -1.4100353 -1.4087550 -0.5270518 :EIG00026: -0.4353790 -0.0143327 0.0531689 0.0978002 0.0978002 :EIG00031: 0.1387071 0.1765759 0.1765759 0.2459431 0.2478854 :EIG00036: 0.2868716 0.3135490 0.3135490 0.3299608 0.4281226 :EIG00041: 0.4752914 0.5163913 0.5163913 0.6300749 0.6611476 :EIG00046: 0.7265665 0.7983229 0.7983229 0.8242929 0.9735076 :EIG00051: 1.0542342 1.1097803 1.1259400 1.1259400 1.1567316 :EIG00056: 1.1567316 1.2010068 1.2391384 1.2898605 1.4046627 :EIG00061: 1.4046627 1.4630320 1.4630320 1.4714416 1.5007475 :EIG00066: 1.5787746 1.5993855 1.6442134 1.6442134 1.7027904 :EIG00071: 1.7305991 1.8856540 1.9289746 1.9375129 1.9375129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136463 2.00000000 :BAN00031: 31 0.107376 0.179201 2.00000000 :BAN00032: 32 0.126210 0.179201 2.00000000 :BAN00033: 33 0.158835 0.212170 2.00000000 :BAN00034: 34 0.182583 0.247206 2.00000000 :BAN00035: 35 0.188252 0.284128 2.00000000 :BAN00036: 36 0.189473 0.286878 2.00000000 :BAN00037: 37 0.238513 0.315350 1.92235615 :BAN00038: 38 0.238513 0.315786 1.89218736 :BAN00039: 39 0.268264 0.406305 0.10464573 :BAN00040: 40 0.268461 0.429864 0.08081076 :BAN00041: 41 0.351672 0.512963 0.00000000 :BAN00042: 42 0.351672 0.516391 0.00000000 :BAN00043: 43 0.515086 0.681200 0.00000000 :BAN00044: 44 0.538926 0.751358 0.00000000 :BAN00045: 45 0.615266 0.784057 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3376 1.2603 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.300457 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722551 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489954 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985433084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479626 Ry :2S 001: 2S -59.416063109 Ry :2PP001: 2P* -51.118338138 Ry :2P 001: 2P -50.200909977 Ry :3S 001: 3S -6.085419193 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.941 0.000 0.000 425.941 :1S 002: 1S -860.325448600 Ry :2S 002: 2S -108.457577114 Ry :2PP002: 2P* -96.814166896 Ry :2P 002: 2P -94.126877516 Ry :3S 002: 3S -13.214180337 Ry :3PP002: 3P* -9.303121292 Ry :3P 002: 3P -8.934060786 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.651 0.000 0.000 58.651 :1S 003: 1S -75.265969085 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839389 0.000000 14883.124273 14888.963662 :RTO002: 2 39.080150 0.000000 34991.583510 35030.663660 :RTO003: 3 50.243517 0.000000 823.004465 873.247982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000546 :DIS : CHARGE DISTANCE ( 0.0003071 for atom 1 spin 1) 0.0001776 :BIG check (qbig,qrms,qtot) 0.102D-03 0.145D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000767 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001231 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.9947 Expected 0.0926 Next 0.0813 All 0.9920 :INFO : Bounds 0.482D-01 0.200D+00 0.123D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.622 RED 0.995 PRED 0.093 NEXT 0.081 :INFO : DMIXM and Projections 0.482D-01 0.813D-01 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.606D-04 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.299D-03 ANGLE= 122.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.945 0.000 0.000 -117.945 partial forces :FOR003: 3.ATOM 97.715 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.945 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.945000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.715000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.18769 *10**21 V / m**2 V20 TOT/SRF= 0.16255 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09385 0.00000 0.00000 -0.09385 0.00000 0.00000 0.00000 -0.09385 0.00000 0.00000 -0.09385 0.00000 0.00000 0.00000 0.18769 0.00000 0.00000 0.18769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74345 *10**21 V / m**2 V20 TOT/SRF= -1.50987 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87172 0.00000 0.00000 0.87172 0.00000 0.00000 0.00000 0.87172 0.00000 0.00000 0.87172 0.00000 0.00000 0.00000 -1.74345 0.00000 0.00000 -1.74345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51105 *10**21 V / m**2 V20 TOT/SRF= -0.44258 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51105 0.00000 0.00000 -0.51105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.047 0.000 0.000 -544.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.339 0.000 0.000 -156.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274863E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274863E-01 :DEN : DENSITY INTEGRALS = -6269.140936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41202 -0.39349 v5,v5c,v5x -1.31615 -0.56200 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971217 -3.5971217 -3.5919184 -3.5919184 -3.5869027 :EIG00006: -3.5857681 -3.4738187 -3.4735376 -2.2206857 -2.2205707 :EIG00011: -2.2199766 -2.2199552 -2.2199346 -2.2199346 -2.2198443 :EIG00016: -2.2198443 -2.2189500 -2.2189119 -1.4116183 -1.4116183 :EIG00021: -1.4103941 -1.4100309 -1.4100309 -1.4087511 -0.5270542 :EIG00026: -0.4353805 -0.0143335 0.0531653 0.0977973 0.0977973 :EIG00031: 0.1387021 0.1765732 0.1765732 0.2459402 0.2478840 :EIG00036: 0.2868667 0.3135462 0.3135462 0.3299561 0.4281224 :EIG00041: 0.4752912 0.5163904 0.5163904 0.6300728 0.6611461 :EIG00046: 0.7265660 0.7983240 0.7983240 0.8242920 0.9735056 :EIG00051: 1.0542344 1.1097806 1.1259378 1.1259378 1.1567321 :EIG00056: 1.1567321 1.2010075 1.2391379 1.2898649 1.4046644 :EIG00061: 1.4046644 1.4630321 1.4630321 1.4714410 1.5007445 :EIG00066: 1.5787750 1.5993845 1.6442148 1.6442148 1.7027889 :EIG00071: 1.7305996 1.8856526 1.9289754 1.9375133 1.9375133 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083809 0.136461 2.00000000 :BAN00031: 31 0.107373 0.179200 2.00000000 :BAN00032: 32 0.126207 0.179200 2.00000000 :BAN00033: 33 0.158832 0.212166 2.00000000 :BAN00034: 34 0.182579 0.247203 2.00000000 :BAN00035: 35 0.188248 0.284126 2.00000000 :BAN00036: 36 0.189469 0.286873 2.00000000 :BAN00037: 37 0.238510 0.315347 1.92235704 :BAN00038: 38 0.238510 0.315783 1.89218970 :BAN00039: 39 0.268261 0.406303 0.10464341 :BAN00040: 40 0.268457 0.429864 0.08080985 :BAN00041: 41 0.351669 0.512962 0.00000000 :BAN00042: 42 0.351669 0.516390 0.00000000 :BAN00043: 43 0.515085 0.681200 0.00000000 :BAN00044: 44 0.538927 0.751358 0.00000000 :BAN00045: 45 0.615267 0.784055 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3376 1.2603 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.301025 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722572 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489918 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985542782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492478137 Ry :2S 001: 2S -59.416063063 Ry :2PP001: 2P* -51.118337865 Ry :2P 001: 2P -50.200909726 Ry :3S 001: 3S -6.085422391 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.032 0.000 0.000 426.032 :1S 002: 1S -860.325454947 Ry :2S 002: 2S -108.457582563 Ry :2PP002: 2P* -96.814172512 Ry :2P 002: 2P -94.126883109 Ry :3S 002: 3S -13.214183503 Ry :3PP002: 3P* -9.303124425 Ry :3P 002: 3P -8.934063872 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.643 0.000 0.000 58.643 :1S 003: 1S -75.265963769 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839422 0.000000 14883.123731 14888.963153 :RTO002: 2 39.080180 0.000000 34991.583769 35030.663949 :RTO003: 3 50.243457 0.000000 823.004520 873.247977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477239 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001789 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0003263 for atom 1 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.109D-03 0.154D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000783 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001276 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 1.0288 Expected 0.0813 Next 0.0312 All 1.0363 :INFO : Bounds 0.465D-01 0.200D+00 0.320D+01 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 3.589 RED 1.029 PRED 0.081 NEXT 0.031 :INFO : DMIXM and Projections 0.465D-01 0.312D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.591D-04 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.343D-03 |PRATT|= 0.299D-03 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479281 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.015 0.000 0.000 -118.015 partial forces :FOR003: 3.ATOM 97.696 0.000 0.000 -97.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.015 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.696000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18527 *10**21 V / m**2 V20 TOT/SRF= 0.16045 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09264 0.00000 0.00000 -0.09264 0.00000 0.00000 0.00000 -0.09264 0.00000 0.00000 -0.09264 0.00000 0.00000 0.00000 0.18527 0.00000 0.00000 0.18527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74296 *10**21 V / m**2 V20 TOT/SRF= -1.50945 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87148 0.00000 0.00000 0.87148 0.00000 0.00000 0.00000 0.87148 0.00000 0.00000 0.87148 0.00000 0.00000 0.00000 -1.74296 0.00000 0.00000 -1.74296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51043 *10**21 V / m**2 V20 TOT/SRF= -0.44204 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 -0.51043 0.00000 0.00000 -0.51043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.470 0.000 0.000 -544.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.302 0.000 0.000 -156.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178570E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274677E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274677E-01 :DEN : DENSITY INTEGRALS = -6269.140479 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41204 -0.39351 v5,v5c,v5x -1.31616 -0.56202 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971274 -3.5971274 -3.5919241 -3.5919241 -3.5869000 :EIG00006: -3.5857654 -3.4738129 -3.4735318 -2.2206948 -2.2205799 :EIG00011: -2.2199857 -2.2199643 -2.2199433 -2.2199433 -2.2198530 :EIG00016: -2.2198530 -2.2189585 -2.2189203 -1.4116124 -1.4116124 :EIG00021: -1.4103885 -1.4100250 -1.4100250 -1.4087454 -0.5270580 :EIG00026: -0.4353838 -0.0143337 0.0531609 0.0977944 0.0977944 :EIG00031: 0.1386954 0.1765700 0.1765700 0.2459398 0.2478844 :EIG00036: 0.2868595 0.3135441 0.3135441 0.3299490 0.4281224 :EIG00041: 0.4752883 0.5163892 0.5163892 0.6300704 0.6611432 :EIG00046: 0.7265660 0.7983261 0.7983261 0.8242900 0.9734943 :EIG00051: 1.0542342 1.1097804 1.1259360 1.1259360 1.1567315 :EIG00056: 1.1567315 1.2010085 1.2391373 1.2898743 1.4046680 :EIG00061: 1.4046680 1.4630337 1.4630337 1.4714370 1.5007425 :EIG00066: 1.5787762 1.5993849 1.6442152 1.6442152 1.7027820 :EIG00071: 1.7306010 1.8856504 1.9289782 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136458 2.00000000 :BAN00031: 31 0.107370 0.179199 2.00000000 :BAN00032: 32 0.126203 0.179199 2.00000000 :BAN00033: 33 0.158828 0.212161 2.00000000 :BAN00034: 34 0.182576 0.247202 2.00000000 :BAN00035: 35 0.188246 0.284127 2.00000000 :BAN00036: 36 0.189467 0.286866 2.00000000 :BAN00037: 37 0.238509 0.315345 1.92235450 :BAN00038: 38 0.238509 0.315781 1.89219189 :BAN00039: 39 0.268259 0.406302 0.10464177 :BAN00040: 40 0.268456 0.429863 0.08081184 :BAN00041: 41 0.351665 0.512961 0.00000000 :BAN00042: 42 0.351665 0.516389 0.00000000 :BAN00043: 43 0.515083 0.681196 0.00000000 :BAN00044: 44 0.538925 0.751358 0.00000000 :BAN00045: 45 0.615269 0.784054 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3376 1.2604 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.303513 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722361 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489865 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985744482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492464836 Ry :2S 001: 2S -59.416057721 Ry :2PP001: 2P* -51.118331457 Ry :2P 001: 2P -50.200903417 Ry :3S 001: 3S -6.085425088 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.313 0.000 0.000 426.313 :1S 002: 1S -860.325470589 Ry :2S 002: 2S -108.457595905 Ry :2PP002: 2P* -96.814186227 Ry :2P 002: 2P -94.126896770 Ry :3S 002: 3S -13.214192882 Ry :3PP002: 3P* -9.303133717 Ry :3P 002: 3P -8.934073075 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.627 0.000 0.000 58.627 :1S 003: 1S -75.265956659 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839450 0.000000 14883.121757 14888.961207 :RTO002: 2 39.080315 0.000000 34991.584607 35030.664922 :RTO003: 3 50.243378 0.000000 823.004735 873.248113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479281 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003417 for atom 1 spin 1) 0.0001924 :BIG check (qbig,qrms,qtot) 0.114D-03 0.159D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00424 DISTAN 0.0000770 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001328 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.0121 Expected 0.0312 Next 0.0261 All 1.0384 :INFO : Bounds 0.448D-01 0.200D+00 0.383D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.565 RED 1.012 PRED 0.031 NEXT 0.026 :INFO : DMIXM and Projections 0.448D-01 0.261D-01 :DIRP : |BROYD|= 0.644D-04 |PRATT|= 0.556D-04 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.997D-04 |PRATT|= 0.299D-03 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479287 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.157 0.000 0.000 -118.157 partial forces :FOR003: 3.ATOM 97.675 0.000 0.000 -97.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.157 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.157000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.675000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18447 *10**21 V / m**2 V20 TOT/SRF= 0.15975 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09223 0.00000 0.00000 -0.09223 0.00000 0.00000 0.00000 -0.09223 0.00000 0.00000 -0.09223 0.00000 0.00000 0.00000 0.18447 0.00000 0.00000 0.18447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74290 *10**21 V / m**2 V20 TOT/SRF= -1.50939 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87145 0.00000 0.00000 0.87145 0.00000 0.00000 0.00000 0.87145 0.00000 0.00000 0.87145 0.00000 0.00000 0.00000 -1.74290 0.00000 0.00000 -1.74290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51026 *10**21 V / m**2 V20 TOT/SRF= -0.44190 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 -0.51026 0.00000 0.00000 -0.51026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.555 0.000 0.000 -544.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.298 0.000 0.000 -156.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274629E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274629E-01 :DEN : DENSITY INTEGRALS = -6269.140518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41204 -0.39351 v5,v5c,v5x -1.31617 -0.56202 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971279 -3.5971279 -3.5919247 -3.5919247 -3.5868976 :EIG00006: -3.5857630 -3.4738124 -3.4735313 -2.2206956 -2.2205806 :EIG00011: -2.2199864 -2.2199651 -2.2199439 -2.2199439 -2.2198537 :EIG00016: -2.2198537 -2.2189591 -2.2189209 -1.4116118 -1.4116118 :EIG00021: -1.4103880 -1.4100244 -1.4100244 -1.4087450 -0.5270584 :EIG00026: -0.4353842 -0.0143336 0.0531604 0.0977946 0.0977946 :EIG00031: 0.1386945 0.1765700 0.1765700 0.2459410 0.2478854 :EIG00036: 0.2868585 0.3135445 0.3135445 0.3299479 0.4281226 :EIG00041: 0.4752876 0.5163895 0.5163895 0.6300702 0.6611428 :EIG00046: 0.7265663 0.7983265 0.7983265 0.8242898 0.9734910 :EIG00051: 1.0542340 1.1097804 1.1259360 1.1259360 1.1567313 :EIG00056: 1.1567313 1.2010089 1.2391375 1.2898763 1.4046690 :EIG00061: 1.4046690 1.4630342 1.4630342 1.4714358 1.5007425 :EIG00066: 1.5787765 1.5993854 1.6442149 1.6442149 1.7027801 :EIG00071: 1.7306013 1.8856499 1.9289789 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136457 2.00000000 :BAN00031: 31 0.107370 0.179199 2.00000000 :BAN00032: 32 0.126203 0.179199 2.00000000 :BAN00033: 33 0.158828 0.212160 2.00000000 :BAN00034: 34 0.182576 0.247203 2.00000000 :BAN00035: 35 0.188246 0.284128 2.00000000 :BAN00036: 36 0.189468 0.286864 2.00000000 :BAN00037: 37 0.238510 0.315345 1.92235307 :BAN00038: 38 0.238510 0.315781 1.89219195 :BAN00039: 39 0.268260 0.406303 0.10464168 :BAN00040: 40 0.268456 0.429863 0.08081329 :BAN00041: 41 0.351665 0.512962 0.00000000 :BAN00042: 42 0.351665 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681195 0.00000000 :BAN00044: 44 0.538924 0.751358 0.00000000 :BAN00045: 45 0.615270 0.784054 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3376 1.2604 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.304423 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722316 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489854 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000003 :SUM : SUM OF EIGENVALUES = -115.985744425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492460086 Ry :2S 001: 2S -59.416055032 Ry :2PP001: 2P* -51.118328489 Ry :2P 001: 2P -50.200900475 Ry :3S 001: 3S -6.085424620 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.372 0.000 0.000 426.372 :1S 002: 1S -860.325471537 Ry :2S 002: 2S -108.457596634 Ry :2PP002: 2P* -96.814186981 Ry :2P 002: 2P -94.126897519 Ry :3S 002: 3S -13.214193629 Ry :3PP002: 3P* -9.303134454 Ry :3P 002: 3P -8.934073809 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.623 0.000 0.000 58.623 :1S 003: 1S -75.265956400 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839454 0.000000 14883.121231 14888.960685 :RTO002: 2 39.080336 0.000000 34991.584799 35030.665135 :RTO003: 3 50.243374 0.000000 823.004793 873.248167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477311 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479287 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000541 :DIS : CHARGE DISTANCE ( 0.0003428 for atom 1 spin 1) 0.0001920 :BIG check (qbig,qrms,qtot) 0.114D-03 0.159D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001344 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 1.0073 Expected 0.0261 Next 0.0216 All 1.0116 :INFO : Bounds 0.443D-01 0.200D+00 0.463D+01 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 1.007 PRED 0.026 NEXT 0.022 :INFO : DMIXM and Projections 0.443D-01 0.216D-01 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.547D-04 ANGLE= 116.1 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.298D-03 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.183 0.000 0.000 -118.183 partial forces :FOR003: 3.ATOM 97.675 0.000 0.000 -97.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.183 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.183000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.675000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18382 *10**21 V / m**2 V20 TOT/SRF= 0.15919 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09191 0.00000 0.00000 -0.09191 0.00000 0.00000 0.00000 -0.09191 0.00000 0.00000 -0.09191 0.00000 0.00000 0.00000 0.18382 0.00000 0.00000 0.18382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74303 *10**21 V / m**2 V20 TOT/SRF= -1.50951 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 -1.74303 0.00000 0.00000 -1.74303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51016 *10**21 V / m**2 V20 TOT/SRF= -0.44181 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 -0.51016 0.00000 0.00000 -0.51016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.555 0.000 0.000 -544.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.303 0.000 0.000 -156.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903664E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274610E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274610E-01 :DEN : DENSITY INTEGRALS = -6269.140761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41204 -0.39352 v5,v5c,v5x -1.31617 -0.56202 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971289 -3.5971289 -3.5919256 -3.5919256 -3.5868957 :EIG00006: -3.5857612 -3.4738134 -3.4735323 -2.2206921 -2.2205772 :EIG00011: -2.2199830 -2.2199616 -2.2199404 -2.2199404 -2.2198502 :EIG00016: -2.2198502 -2.2189556 -2.2189175 -1.4116128 -1.4116128 :EIG00021: -1.4103891 -1.4100254 -1.4100254 -1.4087461 -0.5270577 :EIG00026: -0.4353833 -0.0143334 0.0531599 0.0977952 0.0977952 :EIG00031: 0.1386935 0.1765706 0.1765706 0.2459419 0.2478860 :EIG00036: 0.2868572 0.3135450 0.3135450 0.3299467 0.4281228 :EIG00041: 0.4752874 0.5163903 0.5163903 0.6300701 0.6611428 :EIG00046: 0.7265669 0.7983265 0.7983265 0.8242899 0.9734893 :EIG00051: 1.0542335 1.1097805 1.1259361 1.1259361 1.1567313 :EIG00056: 1.1567313 1.2010093 1.2391381 1.2898772 1.4046696 :EIG00061: 1.4046696 1.4630345 1.4630345 1.4714353 1.5007426 :EIG00066: 1.5787764 1.5993859 1.6442143 1.6442143 1.7027791 :EIG00071: 1.7306013 1.8856495 1.9289793 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136457 2.00000000 :BAN00031: 31 0.107370 0.179199 2.00000000 :BAN00032: 32 0.126203 0.179199 2.00000000 :BAN00033: 33 0.158828 0.212160 2.00000000 :BAN00034: 34 0.182577 0.247204 2.00000000 :BAN00035: 35 0.188247 0.284129 2.00000000 :BAN00036: 36 0.189468 0.286863 2.00000000 :BAN00037: 37 0.238510 0.315346 1.92235183 :BAN00038: 38 0.238510 0.315782 1.89219197 :BAN00039: 39 0.268261 0.406303 0.10464158 :BAN00040: 40 0.268457 0.429864 0.08081461 :BAN00041: 41 0.351665 0.512963 0.00000000 :BAN00042: 42 0.351665 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681194 0.00000000 :BAN00044: 44 0.538923 0.751358 0.00000000 :BAN00045: 45 0.615270 0.784055 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3376 1.2604 1.2024 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.305264 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722303 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489848 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985684689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492459187 Ry :2S 001: 2S -59.416054466 Ry :2PP001: 2P* -51.118327875 Ry :2P 001: 2P -50.200899865 Ry :3S 001: 3S -6.085424619 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.375 0.000 0.000 426.375 :1S 002: 1S -860.325465100 Ry :2S 002: 2S -108.457590919 Ry :2PP002: 2P* -96.814181127 Ry :2P 002: 2P -94.126891684 Ry :3S 002: 3S -13.214189982 Ry :3PP002: 3P* -9.303130830 Ry :3P 002: 3P -8.934070226 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.622 0.000 0.000 58.622 :1S 003: 1S -75.265958362 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839459 0.000000 14883.121039 14888.960497 :RTO002: 2 39.080303 0.000000 34991.584813 35030.665115 :RTO003: 3 50.243390 0.000000 823.004817 873.248207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0003443 for atom 1 spin 1) 0.0001938 :BIG check (qbig,qrms,qtot) 0.115D-03 0.161D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000784 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001368 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 1.0166 Expected 0.0216 Next 0.0197 All 1.0175 :INFO : Bounds 0.435D-01 0.200D+00 0.507D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 1.017 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.435D-01 0.197D-01 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.543D-04 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.298D-03 ANGLE= 148.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.180 0.000 0.000 -118.180 partial forces :FOR003: 3.ATOM 97.681 0.000 0.000 -97.681 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.681000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18358 *10**21 V / m**2 V20 TOT/SRF= 0.15898 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09179 0.00000 0.00000 -0.09179 0.00000 0.00000 0.00000 -0.09179 0.00000 0.00000 -0.09179 0.00000 0.00000 0.00000 0.18358 0.00000 0.00000 0.18358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74307 *10**21 V / m**2 V20 TOT/SRF= -1.50954 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87153 0.00000 0.00000 0.87153 0.00000 0.00000 0.00000 0.87153 0.00000 0.00000 0.87153 0.00000 0.00000 0.00000 -1.74307 0.00000 0.00000 -1.74307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51012 *10**21 V / m**2 V20 TOT/SRF= -0.44178 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25506 0.00000 0.00000 0.25506 0.00000 0.00000 0.00000 0.25506 0.00000 0.00000 0.25506 0.00000 0.00000 0.00000 -0.51012 0.00000 0.00000 -0.51012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.575 0.000 0.000 -544.575 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.300 0.000 0.000 -156.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274600E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274600E-01 :DEN : DENSITY INTEGRALS = -6269.140746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56203 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41204 -0.39352 v5,v5c,v5x -1.31617 -0.56203 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971305 -3.5971305 -3.5919272 -3.5919272 -3.5868964 :EIG00006: -3.5857618 -3.4738131 -3.4735319 -2.2206915 -2.2205766 :EIG00011: -2.2199824 -2.2199610 -2.2199399 -2.2199399 -2.2198496 :EIG00016: -2.2198496 -2.2189551 -2.2189169 -1.4116124 -1.4116124 :EIG00021: -1.4103888 -1.4100250 -1.4100250 -1.4087458 -0.5270578 :EIG00026: -0.4353832 -0.0143335 0.0531590 0.0977946 0.0977946 :EIG00031: 0.1386920 0.1765701 0.1765701 0.2459412 0.2478855 :EIG00036: 0.2868555 0.3135443 0.3135443 0.3299451 0.4281227 :EIG00041: 0.4752874 0.5163901 0.5163901 0.6300695 0.6611425 :EIG00046: 0.7265669 0.7983266 0.7983266 0.8242898 0.9734886 :EIG00051: 1.0542334 1.1097805 1.1259358 1.1259358 1.1567313 :EIG00056: 1.1567313 1.2010094 1.2391381 1.2898779 1.4046698 :EIG00061: 1.4046698 1.4630346 1.4630346 1.4714351 1.5007422 :EIG00066: 1.5787763 1.5993858 1.6442143 1.6442143 1.7027787 :EIG00071: 1.7306013 1.8856492 1.9289795 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083805 0.136457 2.00000000 :BAN00031: 31 0.107369 0.179199 2.00000000 :BAN00032: 32 0.126202 0.179199 2.00000000 :BAN00033: 33 0.158827 0.212159 2.00000000 :BAN00034: 34 0.182576 0.247203 2.00000000 :BAN00035: 35 0.188246 0.284128 2.00000000 :BAN00036: 36 0.189467 0.286861 2.00000000 :BAN00037: 37 0.238509 0.315345 1.92235178 :BAN00038: 38 0.238509 0.315781 1.89219248 :BAN00039: 39 0.268260 0.406303 0.10464123 :BAN00040: 40 0.268456 0.429863 0.08081451 :BAN00041: 41 0.351664 0.512962 0.00000000 :BAN00042: 42 0.351664 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681194 0.00000000 :BAN00044: 44 0.538923 0.751358 0.00000000 :BAN00045: 45 0.615270 0.784054 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3376 1.2604 1.2024 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.305558 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722291 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489840 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985700904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492460323 Ry :2S 001: 2S -59.416055755 Ry :2PP001: 2P* -51.118329145 Ry :2P 001: 2P -50.200901138 Ry :3S 001: 3S -6.085425922 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.388 0.000 0.000 426.388 :1S 002: 1S -860.325464120 Ry :2S 002: 2S -108.457590032 Ry :2PP002: 2P* -96.814180223 Ry :2P 002: 2P -94.126890782 Ry :3S 002: 3S -13.214189377 Ry :3PP002: 3P* -9.303130228 Ry :3P 002: 3P -8.934069630 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.621 0.000 0.000 58.621 :1S 003: 1S -75.265958106 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839464 0.000000 14883.120963 14888.960428 :RTO002: 2 39.080296 0.000000 34991.584834 35030.665130 :RTO003: 3 50.243385 0.000000 823.004826 873.248211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DIS : CHARGE DISTANCE ( 0.0003500 for atom 1 spin 1) 0.0001970 :BIG check (qbig,qrms,qtot) 0.117D-03 0.164D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000790 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001381 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.0087 Expected 0.0197 Next 0.0175 All 1.0095 :INFO : Bounds 0.431D-01 0.200D+00 0.570D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.502 RED 1.009 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.431D-01 0.175D-01 :DIRP : |BROYD|= 0.204D-04 |PRATT|= 0.539D-04 ANGLE= 30.3 DEGREES :DIRB : |BROYD|= 0.987D-04 |PRATT|= 0.298D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.187 0.000 0.000 -118.187 partial forces :FOR003: 3.ATOM 97.679 0.000 0.000 -97.679 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.187 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.187000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.679000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.18427 *10**21 V / m**2 V20 TOT/SRF= 0.15959 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09214 0.00000 0.00000 -0.09214 0.00000 0.00000 0.00000 -0.09214 0.00000 0.00000 -0.09214 0.00000 0.00000 0.00000 0.18427 0.00000 0.00000 0.18427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74281 *10**21 V / m**2 V20 TOT/SRF= -1.50931 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87140 0.00000 0.00000 0.87140 0.00000 0.00000 0.00000 0.87140 0.00000 0.00000 0.87140 0.00000 0.00000 0.00000 -1.74281 0.00000 0.00000 -1.74281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51016 *10**21 V / m**2 V20 TOT/SRF= -0.44181 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 -0.51016 0.00000 0.00000 -0.51016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.576 0.000 0.000 -544.576 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.302 0.000 0.000 -156.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274603E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274603E-01 :DEN : DENSITY INTEGRALS = -6269.140669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41204 -0.39352 v5,v5c,v5x -1.31617 -0.56202 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971293 -3.5971293 -3.5919261 -3.5919261 -3.5868983 :EIG00006: -3.5857637 -3.4738133 -3.4735322 -2.2206924 -2.2205774 :EIG00011: -2.2199832 -2.2199619 -2.2199407 -2.2199407 -2.2198504 :EIG00016: -2.2198504 -2.2189559 -2.2189177 -1.4116127 -1.4116127 :EIG00021: -1.4103890 -1.4100253 -1.4100253 -1.4087459 -0.5270575 :EIG00026: -0.4353833 -0.0143334 0.0531602 0.0977945 0.0977945 :EIG00031: 0.1386937 0.1765702 0.1765702 0.2459404 0.2478847 :EIG00036: 0.2868572 0.3135442 0.3135442 0.3299466 0.4281229 :EIG00041: 0.4752873 0.5163897 0.5163897 0.6300701 0.6611422 :EIG00046: 0.7265665 0.7983267 0.7983267 0.8242898 0.9734886 :EIG00051: 1.0542336 1.1097805 1.1259363 1.1259363 1.1567312 :EIG00056: 1.1567312 1.2010092 1.2391381 1.2898773 1.4046694 :EIG00061: 1.4046694 1.4630345 1.4630345 1.4714348 1.5007429 :EIG00066: 1.5787764 1.5993858 1.6442142 1.6442142 1.7027787 :EIG00071: 1.7306014 1.8856496 1.9289795 1.9375139 1.9375139 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136457 2.00000000 :BAN00031: 31 0.107370 0.179200 2.00000000 :BAN00032: 32 0.126202 0.179200 2.00000000 :BAN00033: 33 0.158828 0.212159 2.00000000 :BAN00034: 34 0.182576 0.247203 2.00000000 :BAN00035: 35 0.188246 0.284128 2.00000000 :BAN00036: 36 0.189467 0.286863 2.00000000 :BAN00037: 37 0.238509 0.315345 1.92235300 :BAN00038: 38 0.238509 0.315781 1.89219215 :BAN00039: 39 0.268259 0.406303 0.10464188 :BAN00040: 40 0.268456 0.429864 0.08081297 :BAN00041: 41 0.351664 0.512962 0.00000000 :BAN00042: 42 0.351664 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681194 0.00000000 :BAN00044: 44 0.538923 0.751358 0.00000000 :BAN00045: 45 0.615270 0.784054 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3376 1.2604 1.2023 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.304618 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.722275 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489846 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985713123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492461423 Ry :2S 001: 2S -59.416056852 Ry :2PP001: 2P* -51.118330262 Ry :2P 001: 2P -50.200902252 Ry :3S 001: 3S -6.085425890 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.391 0.000 0.000 426.391 :1S 002: 1S -860.325465710 Ry :2S 002: 2S -108.457591371 Ry :2PP002: 2P* -96.814181602 Ry :2P 002: 2P -94.126892156 Ry :3S 002: 3S -13.214190254 Ry :3PP002: 3P* -9.303131098 Ry :3P 002: 3P -8.934070491 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.622 0.000 0.000 58.622 :1S 003: 1S -75.265958078 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839456 0.000000 14883.120982 14888.960438 :RTO002: 2 39.080303 0.000000 34991.584852 35030.665155 :RTO003: 3 50.243388 0.000000 823.004827 873.248215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0003470 for atom 1 spin 1) 0.0001952 :BIG check (qbig,qrms,qtot) 0.116D-03 0.162D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000776 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001357 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9821 Expected 0.0175 Next 0.0145 All 0.9825 :INFO : Bounds 0.439D-01 0.200D+00 0.688D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 0.982 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.439D-01 0.145D-01 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.536D-04 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.857D-03 |PRATT|= 0.298D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.185 0.000 0.000 -118.185 partial forces :FOR003: 3.ATOM 97.680 0.000 0.000 -97.680 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.185 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.680 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.680000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.19120 *10**21 V / m**2 V20 TOT/SRF= 0.16558 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09560 0.00000 0.00000 -0.09560 0.00000 0.00000 0.00000 -0.09560 0.00000 0.00000 -0.09560 0.00000 0.00000 0.00000 0.19120 0.00000 0.00000 0.19120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74029 *10**21 V / m**2 V20 TOT/SRF= -1.50714 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87015 0.00000 0.00000 0.87015 0.00000 0.00000 0.00000 0.87015 0.00000 0.00000 0.87015 0.00000 0.00000 0.00000 -1.74029 0.00000 0.00000 -1.74029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51046 *10**21 V / m**2 V20 TOT/SRF= -0.44207 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25523 0.00000 0.00000 0.25523 0.00000 0.00000 0.00000 0.25523 0.00000 0.00000 0.25523 0.00000 0.00000 0.00000 -0.51046 0.00000 0.00000 -0.51046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.419 0.000 0.000 -544.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.342 0.000 0.000 -156.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274654E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274654E-01 :DEN : DENSITY INTEGRALS = -6269.140822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41202 -0.39351 v5,v5c,v5x -1.31614 -0.56198 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971074 -3.5971074 -3.5919042 -3.5919042 -3.5869064 :EIG00006: -3.5857719 -3.4738211 -3.4735399 -2.2206945 -2.2205796 :EIG00011: -2.2199854 -2.2199640 -2.2199429 -2.2199429 -2.2198527 :EIG00016: -2.2198527 -2.2189582 -2.2189200 -1.4116208 -1.4116208 :EIG00021: -1.4103958 -1.4100334 -1.4100334 -1.4087528 -0.5270518 :EIG00026: -0.4353810 -0.0143302 0.0531771 0.0978002 0.0978002 :EIG00031: 0.1387184 0.1765761 0.1765761 0.2459407 0.2478829 :EIG00036: 0.2868837 0.3135506 0.3135506 0.3299716 0.4281261 :EIG00041: 0.4752866 0.5163899 0.5163899 0.6300803 0.6611424 :EIG00046: 0.7265643 0.7983272 0.7983272 0.8242911 0.9734885 :EIG00051: 1.0542353 1.1097801 1.1259439 1.1259439 1.1567308 :EIG00056: 1.1567308 1.2010084 1.2391385 1.2898695 1.4046663 :EIG00061: 1.4046663 1.4630347 1.4630347 1.4714324 1.5007523 :EIG00066: 1.5787792 1.5993872 1.6442116 1.6442116 1.7027800 :EIG00071: 1.7306017 1.8856545 1.9289792 1.9375146 1.9375146 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083818 0.136464 2.00000000 :BAN00031: 31 0.107377 0.179206 2.00000000 :BAN00032: 32 0.126213 0.179206 2.00000000 :BAN00033: 33 0.158837 0.212177 2.00000000 :BAN00034: 34 0.182588 0.247204 2.00000000 :BAN00035: 35 0.188255 0.284126 2.00000000 :BAN00036: 36 0.189475 0.286890 2.00000000 :BAN00037: 37 0.238514 0.315351 1.92236193 :BAN00038: 38 0.238514 0.315788 1.89218512 :BAN00039: 39 0.268265 0.406307 0.10465015 :BAN00040: 40 0.268461 0.429868 0.08080280 :BAN00041: 41 0.351676 0.512962 0.00000000 :BAN00042: 42 0.351676 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681190 0.00000000 :BAN00044: 44 0.538920 0.751361 0.00000000 :BAN00045: 45 0.615268 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3377 1.2603 1.2023 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.295641 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.721999 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489931 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985503082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492459528 Ry :2S 001: 2S -59.416054120 Ry :2PP001: 2P* -51.118327787 Ry :2P 001: 2P -50.200899752 Ry :3S 001: 3S -6.085414445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.320 0.000 0.000 426.320 :1S 002: 1S -860.325469897 Ry :2S 002: 2S -108.457594552 Ry :2PP002: 2P* -96.814184915 Ry :2P 002: 2P -94.126895450 Ry :3S 002: 3S -13.214192690 Ry :3PP002: 3P* -9.303133517 Ry :3P 002: 3P -8.934072894 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.635 0.000 0.000 58.635 :1S 003: 1S -75.265965009 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839353 0.000000 14883.121228 14888.960581 :RTO002: 2 39.080339 0.000000 34991.584888 35030.665227 :RTO003: 3 50.243493 0.000000 823.004823 873.248316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0002814 for atom 1 spin 1) 0.0001591 :BIG check (qbig,qrms,qtot) 0.938D-04 0.132D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001099 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.8134 Expected 0.0145 Next 0.0687 All 0.8102 :INFO : Bounds 0.542D-01 0.200D+00 0.146D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.302 RED 0.813 PRED 0.015 NEXT 0.069 :INFO : DMIXM and Projections 0.542D-01 0.687D-01 :DIRP : |BROYD|= 0.919D-03 |PRATT|= 0.667D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.369D-02 |PRATT|= 0.301D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.099 0.000 0.000 -118.099 partial forces :FOR003: 3.ATOM 97.707 0.000 0.000 -97.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.099 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.707000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22055 *10**21 V / m**2 V20 TOT/SRF= 0.19100 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11027 0.00000 0.00000 -0.11027 0.00000 0.00000 0.00000 -0.11027 0.00000 0.00000 -0.11027 0.00000 0.00000 0.00000 0.22055 0.00000 0.00000 0.22055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72955 *10**21 V / m**2 V20 TOT/SRF= -1.49783 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86477 0.00000 0.00000 0.86477 0.00000 0.00000 0.00000 0.86477 0.00000 0.00000 0.86477 0.00000 0.00000 0.00000 -1.72955 0.00000 0.00000 -1.72955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44321 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.743 0.000 0.000 -543.743 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.514 0.000 0.000 -156.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274865E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274865E-01 :DEN : DENSITY INTEGRALS = -6269.141287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31600 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970160 -3.5970160 -3.5918127 -3.5918127 -3.5869415 :EIG00006: -3.5858071 -3.4738525 -3.4735714 -2.2207055 -2.2205905 :EIG00011: -2.2199964 -2.2199750 -2.2199544 -2.2199544 -2.2198642 :EIG00016: -2.2198642 -2.2189699 -2.2189317 -1.4116538 -1.4116538 :EIG00021: -1.4104236 -1.4100664 -1.4100664 -1.4087805 -0.5270284 :EIG00026: -0.4353722 -0.0143176 0.0532476 0.0978238 0.0978238 :EIG00031: 0.1388218 0.1766002 0.1766002 0.2459412 0.2478747 :EIG00036: 0.2869946 0.3135767 0.3135767 0.3300763 0.4281388 :EIG00041: 0.4752835 0.5163900 0.5163900 0.6301226 0.6611430 :EIG00046: 0.7265549 0.7983290 0.7983290 0.8242960 0.9734884 :EIG00051: 1.0542426 1.1097781 1.1259755 1.1259755 1.1567289 :EIG00056: 1.1567289 1.2010049 1.2391401 1.2898359 1.4046524 :EIG00061: 1.4046524 1.4630352 1.4630352 1.4714221 1.5007918 :EIG00066: 1.5787902 1.5993930 1.6442008 1.6442008 1.7027852 :EIG00071: 1.7306025 1.8856748 1.9289778 1.9375174 1.9375174 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083869 0.136494 2.00000000 :BAN00031: 31 0.107407 0.179232 2.00000000 :BAN00032: 32 0.126258 0.179232 2.00000000 :BAN00033: 33 0.158874 0.212250 2.00000000 :BAN00034: 34 0.182637 0.247208 2.00000000 :BAN00035: 35 0.188292 0.284121 2.00000000 :BAN00036: 36 0.189506 0.287001 2.00000000 :BAN00037: 37 0.238535 0.315378 1.92240007 :BAN00038: 38 0.238535 0.315815 1.89215568 :BAN00039: 39 0.268289 0.406325 0.10468462 :BAN00040: 40 0.268486 0.429887 0.08075963 :BAN00041: 41 0.351724 0.512961 0.00000000 :BAN00042: 42 0.351724 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681175 0.00000000 :BAN00044: 44 0.538907 0.751370 0.00000000 :BAN00045: 45 0.615260 0.784077 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3379 1.2597 1.2020 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.257779 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.720863 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490291 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984672534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307206627 = 26.1217729638 sum_i Sigma_oo(i)*n(i)/2= 81.5924095185 *n/2= 81.5969742234 :EORB -0.700626412128 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492454353 Ry :2S 001: 2S -59.416044506 Ry :2PP001: 2P* -51.118319372 Ry :2P 001: 2P -50.200891221 Ry :3S 001: 3S -6.085367186 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.011 0.000 0.000 426.011 :1S 002: 1S -860.325490227 Ry :2S 002: 2S -108.457610498 Ry :2PP002: 2P* -96.814201442 Ry :2P 002: 2P -94.126911898 Ry :3S 002: 3S -13.214204999 Ry :3PP002: 3P* -9.303145745 Ry :3P 002: 3P -8.934085045 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265992325 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838915 0.000000 14883.122371 14888.961286 :RTO002: 2 39.080517 0.000000 34991.585004 35030.665520 :RTO003: 3 50.243922 0.000000 823.004792 873.248714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478651 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000129 for atom 2 spin 1) 0.0000100 :BIG check (qbig,qrms,qtot) 0.431D-05 0.737D-05 0.100D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000147 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000043 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.1667 Expected 0.0687 Next 0.9873 All 0.0575 :INFO : Bounds 0.108D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 0.167 PRED 0.069 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.237D-04 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.335D-04 |PRATT|= 0.321D-04 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.732 0.000 0.000 -117.732 partial forces :FOR003: 3.ATOM 97.824 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.732 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.824000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22077 *10**21 V / m**2 V20 TOT/SRF= 0.19120 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11039 0.00000 0.00000 -0.11039 0.00000 0.00000 0.00000 -0.11039 0.00000 0.00000 -0.11039 0.00000 0.00000 0.00000 0.22077 0.00000 0.00000 0.22077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72922 *10**21 V / m**2 V20 TOT/SRF= -1.49755 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86461 0.00000 0.00000 0.86461 0.00000 0.00000 0.00000 0.86461 0.00000 0.00000 0.86461 0.00000 0.00000 0.00000 -1.72922 0.00000 0.00000 -1.72922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44320 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.720 0.000 0.000 -543.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.517 0.000 0.000 -156.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274845E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274845E-01 :DEN : DENSITY INTEGRALS = -6269.141179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31600 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970168 -3.5970168 -3.5918136 -3.5918136 -3.5869421 :EIG00006: -3.5858076 -3.4738512 -3.4735701 -2.2207065 -2.2205916 :EIG00011: -2.2199974 -2.2199761 -2.2199558 -2.2199558 -2.2198655 :EIG00016: -2.2198655 -2.2189714 -2.2189332 -1.4116525 -1.4116525 :EIG00021: -1.4104223 -1.4100650 -1.4100650 -1.4087792 -0.5270294 :EIG00026: -0.4353730 -0.0143186 0.0532465 0.0978232 0.0978232 :EIG00031: 0.1388208 0.1765995 0.1765995 0.2459408 0.2478743 :EIG00036: 0.2869937 0.3135760 0.3135760 0.3300754 0.4281380 :EIG00041: 0.4752829 0.5163896 0.5163896 0.6301221 0.6611425 :EIG00046: 0.7265551 0.7983285 0.7983285 0.8242953 0.9734873 :EIG00051: 1.0542422 1.1097773 1.1259750 1.1259750 1.1567284 :EIG00056: 1.1567284 1.2010048 1.2391400 1.2898358 1.4046522 :EIG00061: 1.4046522 1.4630353 1.4630353 1.4714219 1.5007911 :EIG00066: 1.5787898 1.5993929 1.6442007 1.6442007 1.7027845 :EIG00071: 1.7306021 1.8856743 1.9289777 1.9375169 1.9375169 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083868 0.136493 2.00000000 :BAN00031: 31 0.107406 0.179231 2.00000000 :BAN00032: 32 0.126257 0.179231 2.00000000 :BAN00033: 33 0.158873 0.212249 2.00000000 :BAN00034: 34 0.182636 0.247208 2.00000000 :BAN00035: 35 0.188291 0.284120 2.00000000 :BAN00036: 36 0.189506 0.287000 2.00000000 :BAN00037: 37 0.238535 0.315378 1.92240015 :BAN00038: 38 0.238535 0.315814 1.89215599 :BAN00039: 39 0.268289 0.406325 0.10468403 :BAN00040: 40 0.268485 0.429886 0.08075982 :BAN00041: 41 0.351724 0.512961 0.00000000 :BAN00042: 42 0.351724 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681174 0.00000000 :BAN00044: 44 0.538906 0.751370 0.00000000 :BAN00045: 45 0.615260 0.784077 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2598 1.2012 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207088 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.735609 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490839 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985337163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492457467 Ry :2S 001: 2S -59.416046136 Ry :2PP001: 2P* -51.118321187 Ry :2P 001: 2P -50.200893019 Ry :3S 001: 3S -6.085367923 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.993 0.000 0.000 425.993 :1S 002: 1S -860.325491074 Ry :2S 002: 2S -108.457611484 Ry :2PP002: 2P* -96.814202405 Ry :2P 002: 2P -94.126912864 Ry :3S 002: 3S -13.214206253 Ry :3PP002: 3P* -9.303146999 Ry :3P 002: 3P -8.934086304 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.691 0.000 0.000 58.691 :1S 003: 1S -75.265990222 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838730 0.000000 14883.122395 14888.961126 :RTO002: 2 39.079372 0.000000 34991.584975 35030.664347 :RTO003: 3 50.243770 0.000000 823.004788 873.248557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DIS : CHARGE DISTANCE ( 0.0003543 for atom 1 spin 1) 0.0001935 :BIG check (qbig,qrms,qtot) 0.118D-03 0.161D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000545 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001091 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 17.9945 Expected 0.9873 Next 0.0575 All 17.1371 :INFO : Bounds 0.506D-01 0.200D+00 0.174D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 17.995 PRED 0.987 NEXT 0.058 :INFO : DMIXM and Projections 0.506D-01 0.575D-01 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.441D-04 ANGLE= 108.9 DEGREES :DIRB : |BROYD|= 0.209D-04 |PRATT|= 0.276D-03 ANGLE= 115.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.727 0.000 0.000 -117.727 partial forces :FOR003: 3.ATOM 97.826 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.727 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.826000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22068 *10**21 V / m**2 V20 TOT/SRF= 0.19112 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 0.00000 0.00000 0.00000 0.22068 0.00000 0.00000 0.22068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72943 *10**21 V / m**2 V20 TOT/SRF= -1.49773 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86471 0.00000 0.00000 0.86471 0.00000 0.00000 0.00000 0.86471 0.00000 0.00000 0.86471 0.00000 0.00000 0.00000 -1.72943 0.00000 0.00000 -1.72943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51178 *10**21 V / m**2 V20 TOT/SRF= -0.44322 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51178 0.00000 0.00000 -0.51178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.723 0.000 0.000 -543.723 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.515 0.000 0.000 -156.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180453E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907456E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274860E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274860E-01 :DEN : DENSITY INTEGRALS = -6269.141235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31600 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970166 -3.5970166 -3.5918133 -3.5918133 -3.5869420 :EIG00006: -3.5858076 -3.4738519 -3.4735707 -2.2207057 -2.2205908 :EIG00011: -2.2199966 -2.2199753 -2.2199548 -2.2199548 -2.2198646 :EIG00016: -2.2198646 -2.2189704 -2.2189322 -1.4116532 -1.4116532 :EIG00021: -1.4104230 -1.4100657 -1.4100657 -1.4087799 -0.5270289 :EIG00026: -0.4353726 -0.0143182 0.0532470 0.0978234 0.0978234 :EIG00031: 0.1388211 0.1765998 0.1765998 0.2459408 0.2478744 :EIG00036: 0.2869940 0.3135762 0.3135762 0.3300757 0.4281383 :EIG00041: 0.4752833 0.5163898 0.5163898 0.6301223 0.6611428 :EIG00046: 0.7265550 0.7983287 0.7983287 0.8242957 0.9734882 :EIG00051: 1.0542424 1.1097777 1.1259751 1.1259751 1.1567287 :EIG00056: 1.1567287 1.2010048 1.2391400 1.2898357 1.4046522 :EIG00061: 1.4046522 1.4630352 1.4630352 1.4714222 1.5007913 :EIG00066: 1.5787900 1.5993929 1.6442008 1.6442008 1.7027851 :EIG00071: 1.7306023 1.8856746 1.9289777 1.9375172 1.9375172 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083868 0.136493 2.00000000 :BAN00031: 31 0.107407 0.179231 2.00000000 :BAN00032: 32 0.126258 0.179231 2.00000000 :BAN00033: 33 0.158873 0.212249 2.00000000 :BAN00034: 34 0.182636 0.247208 2.00000000 :BAN00035: 35 0.188291 0.284120 2.00000000 :BAN00036: 36 0.189506 0.287000 2.00000000 :BAN00037: 37 0.238535 0.315378 1.92240020 :BAN00038: 38 0.238535 0.315815 1.89215591 :BAN00039: 39 0.268289 0.406325 0.10468425 :BAN00040: 40 0.268485 0.429886 0.08075964 :BAN00041: 41 0.351724 0.512961 0.00000000 :BAN00042: 42 0.351724 0.516390 0.00000000 :BAN00043: 43 0.515083 0.681175 0.00000000 :BAN00044: 44 0.538907 0.751370 0.00000000 :BAN00045: 45 0.615260 0.784077 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2598 1.2012 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207046 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.735553 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490844 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985320664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492456444 Ry :2S 001: 2S -59.416045658 Ry :2PP001: 2P* -51.118320642 Ry :2P 001: 2P -50.200892480 Ry :3S 001: 3S -6.085367763 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.996 0.000 0.000 425.996 :1S 002: 1S -860.325490244 Ry :2S 002: 2S -108.457610649 Ry :2PP002: 2P* -96.814201572 Ry :2P 002: 2P -94.126912030 Ry :3S 002: 3S -13.214205364 Ry :3PP002: 3P* -9.303146112 Ry :3P 002: 3P -8.934085417 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265991327 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838730 0.000000 14883.122440 14888.961170 :RTO002: 2 39.079358 0.000000 34991.584964 35030.664322 :RTO003: 3 50.243780 0.000000 823.004783 873.248563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DIS : CHARGE DISTANCE ( 0.0003553 for atom 1 spin 1) 0.0001945 :BIG check (qbig,qrms,qtot) 0.118D-03 0.162D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000549 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001094 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0050 Expected 0.0575 Next 0.0257 All 1.0028 :INFO : Bounds 0.505D-01 0.200D+00 0.390D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 1.005 PRED 0.058 NEXT 0.026 :INFO : DMIXM and Projections 0.505D-01 0.257D-01 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.446D-04 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.276D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.727 0.000 0.000 -117.727 partial forces :FOR003: 3.ATOM 97.825 0.000 0.000 -97.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.727 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.825000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22132 *10**21 V / m**2 V20 TOT/SRF= 0.19167 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 0.00000 0.00000 0.00000 0.22132 0.00000 0.00000 0.22132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72738 *10**21 V / m**2 V20 TOT/SRF= -1.49595 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86369 0.00000 0.00000 0.86369 0.00000 0.00000 0.00000 0.86369 0.00000 0.00000 0.86369 0.00000 0.00000 0.00000 -1.72738 0.00000 0.00000 -1.72738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51153 *10**21 V / m**2 V20 TOT/SRF= -0.44300 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 -0.51153 0.00000 0.00000 -0.51153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.696 0.000 0.000 -543.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.533 0.000 0.000 -156.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274697E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274697E-01 :DEN : DENSITY INTEGRALS = -6269.140705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39351 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970193 -3.5970193 -3.5918161 -3.5918161 -3.5869412 :EIG00006: -3.5858068 -3.4738452 -3.4735641 -2.2207131 -2.2205982 :EIG00011: -2.2200041 -2.2199827 -2.2199637 -2.2199637 -2.2198735 :EIG00016: -2.2198735 -2.2189798 -2.2189416 -1.4116462 -1.4116462 :EIG00021: -1.4104167 -1.4100588 -1.4100588 -1.4087735 -0.5270338 :EIG00026: -0.4353774 -0.0143228 0.0532422 0.0978217 0.0978217 :EIG00031: 0.1388171 0.1765972 0.1765972 0.2459415 0.2478739 :EIG00036: 0.2869904 0.3135747 0.3135747 0.3300721 0.4281344 :EIG00041: 0.4752786 0.5163880 0.5163880 0.6301204 0.6611403 :EIG00046: 0.7265565 0.7983267 0.7983267 0.8242919 0.9734779 :EIG00051: 1.0542400 1.1097732 1.1259734 1.1259734 1.1567257 :EIG00056: 1.1567257 1.2010050 1.2391398 1.2898373 1.4046519 :EIG00061: 1.4046519 1.4630363 1.4630363 1.4714190 1.5007891 :EIG00066: 1.5787885 1.5993932 1.6441994 1.6441994 1.7027789 :EIG00071: 1.7306002 1.8856717 1.9289785 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158870 0.212246 2.00000000 :BAN00034: 34 0.182634 0.247208 2.00000000 :BAN00035: 35 0.188289 0.284120 2.00000000 :BAN00036: 36 0.189505 0.286996 2.00000000 :BAN00037: 37 0.238534 0.315376 1.92239900 :BAN00038: 38 0.238534 0.315813 1.89215672 :BAN00039: 39 0.268288 0.406323 0.10468197 :BAN00040: 40 0.268484 0.429882 0.08076231 :BAN00041: 41 0.351722 0.512959 0.00000000 :BAN00042: 42 0.351722 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784075 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208091 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736073 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490795 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985479657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466220 Ry :2S 001: 2S -59.416049990 Ry :2PP001: 2P* -51.118325639 Ry :2P 001: 2P -50.200897418 Ry :3S 001: 3S -6.085369235 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.974 0.000 0.000 425.974 :1S 002: 1S -860.325497850 Ry :2S 002: 2S -108.457618396 Ry :2PP002: 2P* -96.814209280 Ry :2P 002: 2P -94.126919743 Ry :3S 002: 3S -13.214213918 Ry :3PP002: 3P* -9.303154645 Ry :3P 002: 3P -8.934093957 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265980686 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838731 0.000000 14883.121889 14888.960620 :RTO002: 2 39.079512 0.000000 34991.585097 35030.664609 :RTO003: 3 50.243681 0.000000 823.004840 873.248521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0003452 for atom 1 spin 1) 0.0001850 :BIG check (qbig,qrms,qtot) 0.115D-03 0.155D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001064 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9577 Expected 0.0257 Next 0.0262 All 0.9720 :INFO : Bounds 0.520D-01 0.200D+00 0.381D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 0.958 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.520D-01 0.262D-01 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.435D-04 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.254D-04 |PRATT|= 0.276D-03 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.722 0.000 0.000 -117.722 partial forces :FOR003: 3.ATOM 97.840 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.722 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.840000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22131 *10**21 V / m**2 V20 TOT/SRF= 0.19166 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 0.00000 0.00000 0.00000 0.22131 0.00000 0.00000 0.22131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72731 *10**21 V / m**2 V20 TOT/SRF= -1.49589 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86365 0.00000 0.00000 0.86365 0.00000 0.00000 0.00000 0.86365 0.00000 0.00000 0.86365 0.00000 0.00000 0.00000 -1.72731 0.00000 0.00000 -1.72731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51149 *10**21 V / m**2 V20 TOT/SRF= -0.44296 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51149 0.00000 0.00000 -0.51149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.698 0.000 0.000 -543.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.535 0.000 0.000 -156.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908134E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274685E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274685E-01 :DEN : DENSITY INTEGRALS = -6269.140751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970188 -3.5970188 -3.5918156 -3.5918156 -3.5869406 :EIG00006: -3.5858062 -3.4738458 -3.4735647 -2.2207126 -2.2205977 :EIG00011: -2.2200036 -2.2199823 -2.2199633 -2.2199633 -2.2198731 :EIG00016: -2.2198731 -2.2189793 -2.2189411 -1.4116469 -1.4116469 :EIG00021: -1.4104173 -1.4100594 -1.4100594 -1.4087742 -0.5270334 :EIG00026: -0.4353771 -0.0143226 0.0532426 0.0978222 0.0978222 :EIG00031: 0.1388177 0.1765976 0.1765976 0.2459420 0.2478742 :EIG00036: 0.2869909 0.3135751 0.3135751 0.3300726 0.4281346 :EIG00041: 0.4752784 0.5163883 0.5163883 0.6301207 0.6611402 :EIG00046: 0.7265566 0.7983268 0.7983268 0.8242919 0.9734768 :EIG00051: 1.0542399 1.1097732 1.1259738 1.1259738 1.1567256 :EIG00056: 1.1567256 1.2010050 1.2391399 1.2898375 1.4046521 :EIG00061: 1.4046521 1.4630365 1.4630365 1.4714185 1.5007895 :EIG00066: 1.5787886 1.5993935 1.6441990 1.6441990 1.7027783 :EIG00071: 1.7306002 1.8856716 1.9289787 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212247 2.00000000 :BAN00034: 34 0.182635 0.247209 2.00000000 :BAN00035: 35 0.188290 0.284120 2.00000000 :BAN00036: 36 0.189505 0.286997 2.00000000 :BAN00037: 37 0.238534 0.315377 1.92239873 :BAN00038: 38 0.238534 0.315813 1.89215643 :BAN00039: 39 0.268289 0.406323 0.10468229 :BAN00040: 40 0.268485 0.429883 0.08076254 :BAN00041: 41 0.351722 0.512960 0.00000000 :BAN00042: 42 0.351722 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208112 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736041 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490796 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985462736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492465496 Ry :2S 001: 2S -59.416049495 Ry :2PP001: 2P* -51.118325118 Ry :2P 001: 2P -50.200896899 Ry :3S 001: 3S -6.085368708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.978 0.000 0.000 425.978 :1S 002: 1S -860.325497150 Ry :2S 002: 2S -108.457617720 Ry :2PP002: 2P* -96.814208596 Ry :2P 002: 2P -94.126919060 Ry :3S 002: 3S -13.214213446 Ry :3PP002: 3P* -9.303154175 Ry :3P 002: 3P -8.934093491 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981715 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838728 0.000000 14883.121779 14888.960507 :RTO002: 2 39.079509 0.000000 34991.585133 35030.664643 :RTO003: 3 50.243691 0.000000 823.004854 873.248545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000644 :DIS : CHARGE DISTANCE ( 0.0003426 for atom 1 spin 1) 0.0001837 :BIG check (qbig,qrms,qtot) 0.114D-03 0.154D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001059 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.9973 Expected 0.0262 Next 0.0267 All 0.9958 :INFO : Bounds 0.522D-01 0.200D+00 0.375D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.605 RED 0.997 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.522D-01 0.267D-01 :DIRP : |BROYD|= 0.272D-05 |PRATT|= 0.439D-04 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.404D-05 |PRATT|= 0.276D-03 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.720 0.000 0.000 -117.720 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.720 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.720000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22130 *10**21 V / m**2 V20 TOT/SRF= 0.19165 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 0.00000 0.00000 0.00000 0.22130 0.00000 0.00000 0.22130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72733 *10**21 V / m**2 V20 TOT/SRF= -1.49591 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86366 0.00000 0.00000 0.86366 0.00000 0.00000 0.00000 0.86366 0.00000 0.00000 0.86366 0.00000 0.00000 0.00000 -1.72733 0.00000 0.00000 -1.72733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51150 *10**21 V / m**2 V20 TOT/SRF= -0.44297 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51150 0.00000 0.00000 -0.51150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.697 0.000 0.000 -543.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.534 0.000 0.000 -156.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908125E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274687E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274687E-01 :DEN : DENSITY INTEGRALS = -6269.140739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970188 -3.5970188 -3.5918156 -3.5918156 -3.5869406 :EIG00006: -3.5858061 -3.4738458 -3.4735646 -2.2207129 -2.2205979 :EIG00011: -2.2200038 -2.2199825 -2.2199635 -2.2199635 -2.2198733 :EIG00016: -2.2198733 -2.2189795 -2.2189413 -1.4116468 -1.4116468 :EIG00021: -1.4104172 -1.4100593 -1.4100593 -1.4087741 -0.5270335 :EIG00026: -0.4353772 -0.0143226 0.0532426 0.0978221 0.0978221 :EIG00031: 0.1388177 0.1765976 0.1765976 0.2459420 0.2478742 :EIG00036: 0.2869909 0.3135751 0.3135751 0.3300726 0.4281346 :EIG00041: 0.4752784 0.5163883 0.5163883 0.6301207 0.6611403 :EIG00046: 0.7265565 0.7983268 0.7983268 0.8242919 0.9734770 :EIG00051: 1.0542399 1.1097732 1.1259738 1.1259738 1.1567256 :EIG00056: 1.1567256 1.2010050 1.2391399 1.2898375 1.4046521 :EIG00061: 1.4046521 1.4630365 1.4630365 1.4714186 1.5007895 :EIG00066: 1.5787886 1.5993935 1.6441991 1.6441991 1.7027784 :EIG00071: 1.7306002 1.8856717 1.9289786 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212247 2.00000000 :BAN00034: 34 0.182635 0.247209 2.00000000 :BAN00035: 35 0.188290 0.284120 2.00000000 :BAN00036: 36 0.189505 0.286997 2.00000000 :BAN00037: 37 0.238534 0.315377 1.92239872 :BAN00038: 38 0.238534 0.315813 1.89215644 :BAN00039: 39 0.268289 0.406323 0.10468227 :BAN00040: 40 0.268485 0.429883 0.08076257 :BAN00041: 41 0.351722 0.512960 0.00000000 :BAN00042: 42 0.351722 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.208131 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736042 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490797 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985466177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492465429 Ry :2S 001: 2S -59.416049420 Ry :2PP001: 2P* -51.118325043 Ry :2P 001: 2P -50.200896824 Ry :3S 001: 3S -6.085368683 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.978 0.000 0.000 425.978 :1S 002: 1S -860.325497549 Ry :2S 002: 2S -108.457618077 Ry :2PP002: 2P* -96.814208961 Ry :2P 002: 2P -94.126919425 Ry :3S 002: 3S -13.214213660 Ry :3PP002: 3P* -9.303154388 Ry :3P 002: 3P -8.934093701 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981614 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838728 0.000000 14883.121796 14888.960525 :RTO002: 2 39.079511 0.000000 34991.585129 35030.664640 :RTO003: 3 50.243689 0.000000 823.004852 873.248541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000646 :DIS : CHARGE DISTANCE ( 0.0003426 for atom 1 spin 1) 0.0001837 :BIG check (qbig,qrms,qtot) 0.114D-03 0.154D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001059 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9995 Expected 0.0267 Next 0.0255 All 0.9998 :INFO : Bounds 0.522D-01 0.200D+00 0.391D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.626 RED 0.999 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.522D-01 0.255D-01 :DIRP : |BROYD|= 0.453D-05 |PRATT|= 0.441D-04 ANGLE= 130.1 DEGREES :DIRB : |BROYD|= 0.221D-04 |PRATT|= 0.276D-03 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.719 0.000 0.000 -117.719 partial forces :FOR003: 3.ATOM 97.841 0.000 0.000 -97.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.719 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.841 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.719000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.841000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22143 *10**21 V / m**2 V20 TOT/SRF= 0.19176 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 0.00000 0.00000 0.00000 0.22143 0.00000 0.00000 0.22143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72724 *10**21 V / m**2 V20 TOT/SRF= -1.49583 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86362 0.00000 0.00000 0.86362 0.00000 0.00000 0.00000 0.86362 0.00000 0.00000 0.86362 0.00000 0.00000 0.00000 -1.72724 0.00000 0.00000 -1.72724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51149 *10**21 V / m**2 V20 TOT/SRF= -0.44297 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51149 0.00000 0.00000 -0.51149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.698 0.000 0.000 -543.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.535 0.000 0.000 -156.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274687E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274687E-01 :DEN : DENSITY INTEGRALS = -6269.140777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970194 -3.5970194 -3.5918162 -3.5918162 -3.5869417 :EIG00006: -3.5858072 -3.4738454 -3.4735643 -2.2207119 -2.2205969 :EIG00011: -2.2200028 -2.2199815 -2.2199626 -2.2199626 -2.2198723 :EIG00016: -2.2198723 -2.2189786 -2.2189404 -1.4116465 -1.4116465 :EIG00021: -1.4104169 -1.4100590 -1.4100590 -1.4087738 -0.5270335 :EIG00026: -0.4353771 -0.0143228 0.0532423 0.0978217 0.0978217 :EIG00031: 0.1388172 0.1765973 0.1765973 0.2459413 0.2478736 :EIG00036: 0.2869904 0.3135746 0.3135746 0.3300721 0.4281345 :EIG00041: 0.4752785 0.5163881 0.5163881 0.6301205 0.6611401 :EIG00046: 0.7265566 0.7983268 0.7983268 0.8242919 0.9734770 :EIG00051: 1.0542399 1.1097731 1.1259736 1.1259736 1.1567257 :EIG00056: 1.1567257 1.2010051 1.2391400 1.2898375 1.4046520 :EIG00061: 1.4046520 1.4630365 1.4630365 1.4714186 1.5007893 :EIG00066: 1.5787885 1.5993934 1.6441991 1.6441991 1.7027784 :EIG00071: 1.7306001 1.8856716 1.9289786 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212246 2.00000000 :BAN00034: 34 0.182634 0.247208 2.00000000 :BAN00035: 35 0.188289 0.284119 2.00000000 :BAN00036: 36 0.189505 0.286996 2.00000000 :BAN00037: 37 0.238534 0.315376 1.92239921 :BAN00038: 38 0.238534 0.315813 1.89215670 :BAN00039: 39 0.268288 0.406323 0.10468208 :BAN00040: 40 0.268484 0.429882 0.08076202 :BAN00041: 41 0.351721 0.512959 0.00000000 :BAN00042: 42 0.351721 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207963 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736091 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985460336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466820 Ry :2S 001: 2S -59.416050545 Ry :2PP001: 2P* -51.118326205 Ry :2P 001: 2P -50.200897983 Ry :3S 001: 3S -6.085369455 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.977 0.000 0.000 425.977 :1S 002: 1S -860.325495365 Ry :2S 002: 2S -108.457616197 Ry :2PP002: 2P* -96.814207022 Ry :2P 002: 2P -94.126917493 Ry :3S 002: 3S -13.214212659 Ry :3PP002: 3P* -9.303153395 Ry :3P 002: 3P -8.934092726 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981049 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838732 0.000000 14883.121797 14888.960529 :RTO002: 2 39.079502 0.000000 34991.585119 35030.664621 :RTO003: 3 50.243684 0.000000 823.004853 873.248537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000652 :DIS : CHARGE DISTANCE ( 0.0003462 for atom 1 spin 1) 0.0001857 :BIG check (qbig,qrms,qtot) 0.115D-03 0.156D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000520 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001068 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0077 Expected 0.0255 Next 0.0255 All 1.0079 :INFO : Bounds 0.518D-01 0.200D+00 0.393D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.646 RED 1.008 PRED 0.026 NEXT 0.025 :INFO : DMIXM and Projections 0.518D-01 0.255D-01 :DIRP : |BROYD|= 0.773D-06 |PRATT|= 0.444D-04 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.190D-05 |PRATT|= 0.276D-03 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.721 0.000 0.000 -117.721 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.721 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22143 *10**21 V / m**2 V20 TOT/SRF= 0.19176 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 0.00000 0.00000 0.00000 0.22143 0.00000 0.00000 0.22143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72723 *10**21 V / m**2 V20 TOT/SRF= -1.49583 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86362 0.00000 0.00000 0.86362 0.00000 0.00000 0.00000 0.86362 0.00000 0.00000 0.86362 0.00000 0.00000 0.00000 -1.72723 0.00000 0.00000 -1.72723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51149 *10**21 V / m**2 V20 TOT/SRF= -0.44297 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51149 0.00000 0.00000 -0.51149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.697 0.000 0.000 -543.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.535 0.000 0.000 -156.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908140E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274686E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274686E-01 :DEN : DENSITY INTEGRALS = -6269.140779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970192 -3.5970192 -3.5918160 -3.5918160 -3.5869415 :EIG00006: -3.5858070 -3.4738455 -3.4735644 -2.2207120 -2.2205970 :EIG00011: -2.2200029 -2.2199816 -2.2199627 -2.2199627 -2.2198724 :EIG00016: -2.2198724 -2.2189787 -2.2189405 -1.4116465 -1.4116465 :EIG00021: -1.4104170 -1.4100591 -1.4100591 -1.4087739 -0.5270335 :EIG00026: -0.4353771 -0.0143228 0.0532424 0.0978218 0.0978218 :EIG00031: 0.1388173 0.1765974 0.1765974 0.2459414 0.2478737 :EIG00036: 0.2869906 0.3135747 0.3135747 0.3300723 0.4281345 :EIG00041: 0.4752785 0.5163881 0.5163881 0.6301206 0.6611401 :EIG00046: 0.7265566 0.7983267 0.7983267 0.8242919 0.9734770 :EIG00051: 1.0542399 1.1097731 1.1259737 1.1259737 1.1567257 :EIG00056: 1.1567257 1.2010051 1.2391400 1.2898375 1.4046520 :EIG00061: 1.4046520 1.4630365 1.4630365 1.4714186 1.5007894 :EIG00066: 1.5787885 1.5993934 1.6441991 1.6441991 1.7027784 :EIG00071: 1.7306001 1.8856716 1.9289786 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212247 2.00000000 :BAN00034: 34 0.182635 0.247208 2.00000000 :BAN00035: 35 0.188289 0.284120 2.00000000 :BAN00036: 36 0.189505 0.286997 2.00000000 :BAN00037: 37 0.238534 0.315376 1.92239916 :BAN00038: 38 0.238534 0.315813 1.89215663 :BAN00039: 39 0.268288 0.406323 0.10468212 :BAN00040: 40 0.268484 0.429882 0.08076209 :BAN00041: 41 0.351722 0.512959 0.00000000 :BAN00042: 42 0.351722 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207978 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736057 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985458560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466530 Ry :2S 001: 2S -59.416050285 Ry :2PP001: 2P* -51.118325940 Ry :2P 001: 2P -50.200897719 Ry :3S 001: 3S -6.085369267 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.977 0.000 0.000 425.977 :1S 002: 1S -860.325495551 Ry :2S 002: 2S -108.457616356 Ry :2PP002: 2P* -96.814207186 Ry :2P 002: 2P -94.126917656 Ry :3S 002: 3S -13.214212748 Ry :3PP002: 3P* -9.303153484 Ry :3P 002: 3P -8.934092813 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981157 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838731 0.000000 14883.121790 14888.960521 :RTO002: 2 39.079503 0.000000 34991.585122 35030.664625 :RTO003: 3 50.243685 0.000000 823.004854 873.248539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0003454 for atom 1 spin 1) 0.0001852 :BIG check (qbig,qrms,qtot) 0.115D-03 0.155D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000519 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001066 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9989 Expected 0.0255 Next 0.0254 All 0.9989 :INFO : Bounds 0.518D-01 0.200D+00 0.393D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.668 RED 0.999 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.518D-01 0.254D-01 :DIRP : |BROYD|= 0.459D-05 |PRATT|= 0.446D-04 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.121D-04 |PRATT|= 0.276D-03 ANGLE= 132.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.720 0.000 0.000 -117.720 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.720 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.720000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22151 *10**21 V / m**2 V20 TOT/SRF= 0.19184 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11076 0.00000 0.00000 -0.11076 0.00000 0.00000 0.00000 -0.11076 0.00000 0.00000 -0.11076 0.00000 0.00000 0.00000 0.22151 0.00000 0.00000 0.22151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72720 *10**21 V / m**2 V20 TOT/SRF= -1.49580 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86360 0.00000 0.00000 0.86360 0.00000 0.00000 0.00000 0.86360 0.00000 0.00000 0.86360 0.00000 0.00000 0.00000 -1.72720 0.00000 0.00000 -1.72720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51150 *10**21 V / m**2 V20 TOT/SRF= -0.44297 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51150 0.00000 0.00000 -0.51150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.695 0.000 0.000 -543.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.535 0.000 0.000 -156.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274689E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274689E-01 :DEN : DENSITY INTEGRALS = -6269.140797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970191 -3.5970191 -3.5918159 -3.5918159 -3.5869418 :EIG00006: -3.5858074 -3.4738454 -3.4735643 -2.2207117 -2.2205968 :EIG00011: -2.2200027 -2.2199813 -2.2199624 -2.2199624 -2.2198722 :EIG00016: -2.2198722 -2.2189785 -2.2189403 -1.4116464 -1.4116464 :EIG00021: -1.4104169 -1.4100590 -1.4100590 -1.4087738 -0.5270335 :EIG00026: -0.4353771 -0.0143228 0.0532424 0.0978217 0.0978217 :EIG00031: 0.1388174 0.1765974 0.1765974 0.2459412 0.2478736 :EIG00036: 0.2869907 0.3135746 0.3135746 0.3300724 0.4281345 :EIG00041: 0.4752785 0.5163881 0.5163881 0.6301206 0.6611401 :EIG00046: 0.7265565 0.7983268 0.7983268 0.8242919 0.9734772 :EIG00051: 1.0542400 1.1097732 1.1259736 1.1259736 1.1567257 :EIG00056: 1.1567257 1.2010051 1.2391400 1.2898375 1.4046520 :EIG00061: 1.4046520 1.4630364 1.4630364 1.4714187 1.5007893 :EIG00066: 1.5787885 1.5993934 1.6441992 1.6441992 1.7027786 :EIG00071: 1.7306001 1.8856716 1.9289786 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212247 2.00000000 :BAN00034: 34 0.182634 0.247208 2.00000000 :BAN00035: 35 0.188289 0.284119 2.00000000 :BAN00036: 36 0.189505 0.286997 2.00000000 :BAN00037: 37 0.238534 0.315376 1.92239940 :BAN00038: 38 0.238534 0.315813 1.89215667 :BAN00039: 39 0.268288 0.406323 0.10468206 :BAN00040: 40 0.268484 0.429882 0.08076187 :BAN00041: 41 0.351721 0.512959 0.00000000 :BAN00042: 42 0.351721 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207839 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736074 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490795 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985454145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466609 Ry :2S 001: 2S -59.416050304 Ry :2PP001: 2P* -51.118325965 Ry :2P 001: 2P -50.200897743 Ry :3S 001: 3S -6.085369322 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.975 0.000 0.000 425.975 :1S 002: 1S -860.325495000 Ry :2S 002: 2S -108.457615887 Ry :2PP002: 2P* -96.814206701 Ry :2P 002: 2P -94.126917173 Ry :3S 002: 3S -13.214212493 Ry :3PP002: 3P* -9.303153231 Ry :3P 002: 3P -8.934092564 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981010 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838732 0.000000 14883.121801 14888.960533 :RTO002: 2 39.079500 0.000000 34991.585115 35030.664615 :RTO003: 3 50.243684 0.000000 823.004851 873.248535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000654 :DIS : CHARGE DISTANCE ( 0.0003459 for atom 1 spin 1) 0.0001856 :BIG check (qbig,qrms,qtot) 0.115D-03 0.155D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000521 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001069 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0025 Expected 0.0254 Next 0.0254 All 1.0023 :INFO : Bounds 0.517D-01 0.200D+00 0.393D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 1.003 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.517D-01 0.254D-01 :DIRP : |BROYD|= 0.163D-05 |PRATT|= 0.449D-04 ANGLE= 124.8 DEGREES :DIRB : |BROYD|= 0.776D-05 |PRATT|= 0.276D-03 ANGLE= 124.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.720 0.000 0.000 -117.720 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.720 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.720000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22150 *10**21 V / m**2 V20 TOT/SRF= 0.19182 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11075 0.00000 0.00000 -0.11075 0.00000 0.00000 0.00000 -0.11075 0.00000 0.00000 -0.11075 0.00000 0.00000 0.00000 0.22150 0.00000 0.00000 0.22150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72721 *10**21 V / m**2 V20 TOT/SRF= -1.49581 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86361 0.00000 0.00000 0.86361 0.00000 0.00000 0.00000 0.86361 0.00000 0.00000 0.86361 0.00000 0.00000 0.00000 -1.72721 0.00000 0.00000 -1.72721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51150 *10**21 V / m**2 V20 TOT/SRF= -0.44297 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 0.25575 0.00000 0.00000 0.25575 0.00000 0.00000 0.00000 -0.51150 0.00000 0.00000 -0.51150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.695 0.000 0.000 -543.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.535 0.000 0.000 -156.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274689E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274689E-01 :DEN : DENSITY INTEGRALS = -6269.140802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31601 -0.56183 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970192 -3.5970192 -3.5918159 -3.5918159 -3.5869419 :EIG00006: -3.5858074 -3.4738454 -3.4735642 -2.2207116 -2.2205967 :EIG00011: -2.2200026 -2.2199812 -2.2199624 -2.2199624 -2.2198721 :EIG00016: -2.2198721 -2.2189784 -2.2189402 -1.4116464 -1.4116464 :EIG00021: -1.4104169 -1.4100589 -1.4100589 -1.4087737 -0.5270335 :EIG00026: -0.4353771 -0.0143228 0.0532423 0.0978217 0.0978217 :EIG00031: 0.1388173 0.1765973 0.1765973 0.2459412 0.2478735 :EIG00036: 0.2869906 0.3135746 0.3135746 0.3300723 0.4281345 :EIG00041: 0.4752786 0.5163881 0.5163881 0.6301206 0.6611401 :EIG00046: 0.7265565 0.7983268 0.7983268 0.8242919 0.9734773 :EIG00051: 1.0542400 1.1097732 1.1259736 1.1259736 1.1567257 :EIG00056: 1.1567257 1.2010051 1.2391400 1.2898375 1.4046520 :EIG00061: 1.4046520 1.4630364 1.4630364 1.4714187 1.5007892 :EIG00066: 1.5787885 1.5993933 1.6441992 1.6441992 1.7027786 :EIG00071: 1.7306001 1.8856716 1.9289786 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083864 0.136491 2.00000000 :BAN00031: 31 0.107405 0.179226 2.00000000 :BAN00032: 32 0.126255 0.179226 2.00000000 :BAN00033: 33 0.158871 0.212246 2.00000000 :BAN00034: 34 0.182634 0.247208 2.00000000 :BAN00035: 35 0.188289 0.284119 2.00000000 :BAN00036: 36 0.189504 0.286997 2.00000000 :BAN00037: 37 0.238534 0.315376 1.92239942 :BAN00038: 38 0.238534 0.315813 1.89215670 :BAN00039: 39 0.268288 0.406323 0.10468202 :BAN00040: 40 0.268484 0.429882 0.08076187 :BAN00041: 41 0.351721 0.512959 0.00000000 :BAN00042: 42 0.351721 0.516388 0.00000000 :BAN00043: 43 0.515078 0.681169 0.00000000 :BAN00044: 44 0.538902 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784076 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3392 1.2599 1.2012 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0990 6.1469 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.207852 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736084 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985453796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466546 Ry :2S 001: 2S -59.416050258 Ry :2PP001: 2P* -51.118325915 Ry :2P 001: 2P -50.200897694 Ry :3S 001: 3S -6.085369365 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.975 0.000 0.000 425.975 :1S 002: 1S -860.325494864 Ry :2S 002: 2S -108.457615768 Ry :2PP002: 2P* -96.814206579 Ry :2P 002: 2P -94.126917052 Ry :3S 002: 3S -13.214212412 Ry :3PP002: 3P* -9.303153151 Ry :3P 002: 3P -8.934092485 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.693 0.000 0.000 58.693 :1S 003: 1S -75.265981011 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838733 0.000000 14883.121800 14888.960534 :RTO002: 2 39.079499 0.000000 34991.585115 35030.664615 :RTO003: 3 50.243683 0.000000 823.004851 873.248534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000655 :DIS : CHARGE DISTANCE ( 0.0003464 for atom 1 spin 1) 0.0001858 :BIG check (qbig,qrms,qtot) 0.115D-03 0.156D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000522 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001070 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0014 Expected 0.0254 Next 0.4133 All 1.0012 :INFO : Bounds 0.516D-01 0.200D+00 0.242D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 1.001 PRED 0.025 NEXT 0.413 :INFO : DMIXM and Projections 0.516D-01 0.413D+00 :DIRP : |BROYD|= 0.143D-02 |PRATT|= 0.574D-04 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.379D-02 |PRATT|= 0.278D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.720 0.000 0.000 -117.720 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.720 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.720000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.21105 *10**21 V / m**2 V20 TOT/SRF= 0.18278 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10553 0.00000 0.00000 -0.10553 0.00000 0.00000 0.00000 -0.10553 0.00000 0.00000 -0.10553 0.00000 0.00000 0.00000 0.21105 0.00000 0.00000 0.21105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.72900 *10**21 V / m**2 V20 TOT/SRF= -1.49735 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86450 0.00000 0.00000 0.86450 0.00000 0.00000 0.00000 0.86450 0.00000 0.00000 0.86450 0.00000 0.00000 0.00000 -1.72900 0.00000 0.00000 -1.72900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51053 *10**21 V / m**2 V20 TOT/SRF= -0.44214 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 -0.51053 0.00000 0.00000 -0.51053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.719 0.000 0.000 -543.719 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.654 0.000 0.000 -156.654 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3910278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3910278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274093E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274093E-01 :DEN : DENSITY INTEGRALS = -6269.136953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41196 -0.39360 v5,v5c,v5x -1.31598 -0.56180 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03485 0.63652 -0.60167 v5,v5c,v5x 0.03485 0.63652 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970007 -3.5970007 -3.5917975 -3.5917975 -3.5868551 :EIG00006: -3.5857206 -3.4738667 -3.4735856 -2.2207825 -2.2206675 :EIG00011: -2.2200735 -2.2200521 -2.2200300 -2.2200300 -2.2199398 :EIG00016: -2.2199398 -2.2190449 -2.2190067 -1.4116684 -1.4116684 :EIG00021: -1.4104361 -1.4100809 -1.4100809 -1.4087929 -0.5270317 :EIG00026: -0.4353871 -0.0143150 0.0532594 0.0978541 0.0978541 :EIG00031: 0.1388379 0.1766180 0.1766180 0.2460042 0.2479154 :EIG00036: 0.2870089 0.3136117 0.3136117 0.3300840 0.4281325 :EIG00041: 0.4752533 0.5163953 0.5163953 0.6301309 0.6611452 :EIG00046: 0.7265650 0.7983219 0.7983219 0.8242874 0.9734160 :EIG00051: 1.0542297 1.1097619 1.1259922 1.1259922 1.1567088 :EIG00056: 1.1567088 1.2009974 1.2391374 1.2898372 1.4046514 :EIG00061: 1.4046514 1.4630434 1.4630434 1.4713958 1.5008161 :EIG00066: 1.5787875 1.5994099 1.6441776 1.6441776 1.7027446 :EIG00071: 1.7306008 1.8856700 1.9289841 1.9375076 1.9375076 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083878 0.136495 2.00000000 :BAN00031: 31 0.107430 0.179234 2.00000000 :BAN00032: 32 0.126280 0.179234 2.00000000 :BAN00033: 33 0.158887 0.212278 2.00000000 :BAN00034: 34 0.182676 0.247270 2.00000000 :BAN00035: 35 0.188336 0.284160 2.00000000 :BAN00036: 36 0.189553 0.287015 2.00000000 :BAN00037: 37 0.238587 0.315413 1.92234706 :BAN00038: 38 0.238587 0.315850 1.89213779 :BAN00039: 39 0.268341 0.406340 0.10470145 :BAN00040: 40 0.268537 0.429884 0.08081370 :BAN00041: 41 0.351752 0.512966 0.00000000 :BAN00042: 42 0.351752 0.516395 0.00000000 :BAN00043: 43 0.515060 0.681129 0.00000000 :BAN00044: 44 0.538868 0.751370 0.00000000 :BAN00045: 45 0.615265 0.784085 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1323 4.3182 0.0000 1.3390 1.2600 1.2013 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.228788 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733893 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986049296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8470758654 = 26.1237384885 sum_i Sigma_oo(i)*n(i)/2= 81.6047046056 *n/2= 81.574995229 :EORB -0.694991388584 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492445755 Ry :2S 001: 2S -59.416030915 Ry :2PP001: 2P* -51.118306744 Ry :2P 001: 2P -50.200878496 Ry :3S 001: 3S -6.085329381 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.105 0.000 0.000 426.105 :1S 002: 1S -860.325631665 Ry :2S 002: 2S -108.457734577 Ry :2PP002: 2P* -96.814328794 Ry :2P 002: 2P -94.127038807 Ry :3S 002: 3S -13.214285272 Ry :3PP002: 3P* -9.303225441 Ry :3P 002: 3P -8.934163865 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.734 0.000 0.000 58.734 :1S 003: 1S -75.266003161 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838346 0.000000 14883.119467 14888.957812 :RTO002: 2 39.080430 0.000000 34991.586097 35030.666527 :RTO003: 3 50.243996 0.000000 823.005207 873.249203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000833 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0000833 for atom 2 spin 1) 0.0000541 :BIG check (qbig,qrms,qtot) 0.278D-04 0.437D-04 0.541D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000492 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000350 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.7059 Expected 0.4133 Next 0.9980 All 0.3672 :INFO : Bounds 0.103D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 0.706 PRED 0.413 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.958D-04 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.198D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.887930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.614 0.000 0.000 -117.614 partial forces :FOR003: 3.ATOM 97.920 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.614 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.920000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.20896 *10**21 V / m**2 V20 TOT/SRF= 0.18097 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10448 0.00000 0.00000 -0.10448 0.00000 0.00000 0.00000 -0.10448 0.00000 0.00000 -0.10448 0.00000 0.00000 0.00000 0.20896 0.00000 0.00000 0.20896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73044 *10**21 V / m**2 V20 TOT/SRF= -1.49861 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86522 0.00000 0.00000 0.86522 0.00000 0.00000 0.00000 0.86522 0.00000 0.00000 0.86522 0.00000 0.00000 0.00000 -1.73044 0.00000 0.00000 -1.73044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51074 *10**21 V / m**2 V20 TOT/SRF= -0.44231 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25537 0.00000 0.00000 0.25537 0.00000 0.00000 0.00000 0.25537 0.00000 0.00000 0.25537 0.00000 0.00000 0.00000 -0.51074 0.00000 0.00000 -0.51074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.567 0.000 0.000 -543.567 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.698 0.000 0.000 -156.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909901E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274221E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274221E-01 :DEN : DENSITY INTEGRALS = -6269.138550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41195 -0.39358 v5,v5c,v5x -1.31597 -0.56179 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03485 0.63652 -0.60167 v5,v5c,v5x 0.03485 0.63652 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969918 -3.5969918 -3.5917886 -3.5917886 -3.5868371 :EIG00006: -3.5857025 -3.4738735 -3.4735924 -2.2207676 -2.2206526 :EIG00011: -2.2200586 -2.2200372 -2.2200147 -2.2200147 -2.2199245 :EIG00016: -2.2199245 -2.2190295 -2.2189913 -1.4116753 -1.4116753 :EIG00021: -1.4104425 -1.4100878 -1.4100878 -1.4087994 -0.5270259 :EIG00026: -0.4353818 -0.0143112 0.0532653 0.0978638 0.0978638 :EIG00031: 0.1388455 0.1766262 0.1766262 0.2460175 0.2479254 :EIG00036: 0.2870167 0.3136216 0.3136216 0.3300918 0.4281353 :EIG00041: 0.4752560 0.5164021 0.5164021 0.6301353 0.6611511 :EIG00046: 0.7265681 0.7983212 0.7983212 0.8242910 0.9734213 :EIG00051: 1.0542297 1.1097641 1.1259960 1.1259960 1.1567098 :EIG00056: 1.1567098 1.2009978 1.2391394 1.2898322 1.4046513 :EIG00061: 1.4046513 1.4630442 1.4630442 1.4713985 1.5008215 :EIG00066: 1.5787880 1.5994133 1.6441760 1.6441760 1.7027490 :EIG00071: 1.7306010 1.8856722 1.9289831 1.9375081 1.9375081 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083883 0.136500 2.00000000 :BAN00031: 31 0.107439 0.179237 2.00000000 :BAN00032: 32 0.126288 0.179237 2.00000000 :BAN00033: 33 0.158894 0.212287 2.00000000 :BAN00034: 34 0.182686 0.247284 2.00000000 :BAN00035: 35 0.188346 0.284170 2.00000000 :BAN00036: 36 0.189564 0.287023 2.00000000 :BAN00037: 37 0.238599 0.315423 1.92233930 :BAN00038: 38 0.238599 0.315860 1.89213385 :BAN00039: 39 0.268354 0.406347 0.10470387 :BAN00040: 40 0.268551 0.429887 0.08082298 :BAN00041: 41 0.351761 0.512973 0.00000000 :BAN00042: 42 0.351761 0.516402 0.00000000 :BAN00043: 43 0.515063 0.681132 0.00000000 :BAN00044: 44 0.538869 0.751372 0.00000000 :BAN00045: 45 0.615267 0.784089 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79272 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2146 0.0277 2.1324 4.3182 0.0000 1.3389 1.2582 1.2029 2.4146 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224586 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733684 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490393 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984013010 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492434688 Ry :2S 001: 2S -59.416018865 Ry :2PP001: 2P* -51.118294816 Ry :2P 001: 2P -50.200866558 Ry :3S 001: 3S -6.085317318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.014 0.000 0.000 426.014 :1S 002: 1S -860.325601761 Ry :2S 002: 2S -108.457708352 Ry :2PP002: 2P* -96.814301852 Ry :2P 002: 2P -94.127011961 Ry :3S 002: 3S -13.214269300 Ry :3PP002: 3P* -9.303209588 Ry :3P 002: 3P -8.934148215 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.745 0.000 0.000 58.745 :1S 003: 1S -75.266010484 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838485 0.000000 14883.119838 14888.958322 :RTO002: 2 39.081694 0.000000 34991.585753 35030.667448 :RTO003: 3 50.244325 0.000000 823.005161 873.249486 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004026 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001347 :DIS : CHARGE DISTANCE ( 0.0007035 for atom 1 spin 1) 0.0004136 :BIG check (qbig,qrms,qtot) 0.235D-03 0.335D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001884 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 4.1300 Expected 0.9980 Next 0.1987 All 4.8416 :INFO : Bounds 0.501D-01 0.200D+00 0.503D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 4.130 PRED 0.998 NEXT 0.199 :INFO : DMIXM and Projections 0.501D-01 0.199D+00 :DIRP : |BROYD|= 0.781D-04 |PRATT|= 0.108D-03 ANGLE= 54.2 DEGREES :DIRB : |BROYD|= 0.356D-03 |PRATT|= 0.477D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548274 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.553 0.000 0.000 -117.553 partial forces :FOR003: 3.ATOM 97.953 0.000 0.000 -97.953 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.553 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.953 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.553000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.953000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.21069 *10**21 V / m**2 V20 TOT/SRF= 0.18247 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10535 0.00000 0.00000 -0.10535 0.00000 0.00000 0.00000 -0.10535 0.00000 0.00000 -0.10535 0.00000 0.00000 0.00000 0.21069 0.00000 0.00000 0.21069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.72950 *10**21 V / m**2 V20 TOT/SRF= -1.49779 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86475 0.00000 0.00000 0.86475 0.00000 0.00000 0.00000 0.86475 0.00000 0.00000 0.86475 0.00000 0.00000 0.00000 -1.72950 0.00000 0.00000 -1.72950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51071 *10**21 V / m**2 V20 TOT/SRF= -0.44228 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 -0.51071 0.00000 0.00000 -0.51071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.661 0.000 0.000 -543.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.663 0.000 0.000 -156.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274199E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274199E-01 :DEN : DENSITY INTEGRALS = -6269.137988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41196 -0.39358 v5,v5c,v5x -1.31598 -0.56180 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03485 0.63652 -0.60167 v5,v5c,v5x 0.03485 0.63652 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970007 -3.5970007 -3.5917975 -3.5917975 -3.5868551 :EIG00006: -3.5857206 -3.4738672 -3.4735861 -2.2207687 -2.2206538 :EIG00011: -2.2200597 -2.2200384 -2.2200164 -2.2200164 -2.2199262 :EIG00016: -2.2199262 -2.2190314 -2.2189932 -1.4116688 -1.4116688 :EIG00021: -1.4104366 -1.4100814 -1.4100814 -1.4087935 -0.5270296 :EIG00026: -0.4353840 -0.0143144 0.0532591 0.0978549 0.0978549 :EIG00031: 0.1388373 0.1766192 0.1766192 0.2460041 0.2479158 :EIG00036: 0.2870083 0.3136120 0.3136120 0.3300840 0.4281335 :EIG00041: 0.4752567 0.5163974 0.5163974 0.6301311 0.6611472 :EIG00046: 0.7265660 0.7983219 0.7983219 0.8242892 0.9734235 :EIG00051: 1.0542304 1.1097638 1.1259918 1.1259918 1.1567107 :EIG00056: 1.1567107 1.2009982 1.2391386 1.2898354 1.4046515 :EIG00061: 1.4046515 1.4630432 1.4630432 1.4713991 1.5008155 :EIG00066: 1.5787874 1.5994100 1.6441788 1.6441788 1.7027493 :EIG00071: 1.7306007 1.8856708 1.9289832 1.9375083 1.9375083 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083878 0.136497 2.00000000 :BAN00031: 31 0.107431 0.179234 2.00000000 :BAN00032: 32 0.126280 0.179234 2.00000000 :BAN00033: 33 0.158886 0.212277 2.00000000 :BAN00034: 34 0.182676 0.247270 2.00000000 :BAN00035: 35 0.188335 0.284161 2.00000000 :BAN00036: 36 0.189553 0.287014 2.00000000 :BAN00037: 37 0.238586 0.315414 1.92234782 :BAN00038: 38 0.238586 0.315850 1.89213844 :BAN00039: 39 0.268341 0.406341 0.10470017 :BAN00040: 40 0.268537 0.429884 0.08081357 :BAN00041: 41 0.351752 0.512968 0.00000000 :BAN00042: 42 0.351752 0.516397 0.00000000 :BAN00043: 43 0.515063 0.681134 0.00000000 :BAN00044: 44 0.538871 0.751370 0.00000000 :BAN00045: 45 0.615266 0.784086 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2146 0.0277 2.1324 4.3182 0.0000 1.3389 1.2582 1.2029 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.221711 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.734022 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490339 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984285927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492445603 Ry :2S 001: 2S -59.416029626 Ry :2PP001: 2P* -51.118305570 Ry :2P 001: 2P -50.200877313 Ry :3S 001: 3S -6.085329227 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.059 0.000 0.000 426.059 :1S 002: 1S -860.325604144 Ry :2S 002: 2S -108.457710623 Ry :2PP002: 2P* -96.814304156 Ry :2P 002: 2P -94.127014260 Ry :3S 002: 3S -13.214270822 Ry :3PP002: 3P* -9.303211103 Ry :3P 002: 3P -8.934149715 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.735 0.000 0.000 58.735 :1S 003: 1S -75.266003596 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838545 0.000000 14883.119836 14888.958381 :RTO002: 2 39.081677 0.000000 34991.585841 35030.667518 :RTO003: 3 50.244232 0.000000 823.005156 873.249388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DIS : CHARGE DISTANCE ( 0.0006455 for atom 1 spin 1) 0.0003830 :BIG check (qbig,qrms,qtot) 0.215D-03 0.310D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0001071 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001781 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.9520 Expected 0.1987 Next 0.1796 All 0.9460 :INFO : Bounds 0.530D-01 0.200D+00 0.557D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.218 RED 0.952 PRED 0.199 NEXT 0.180 :INFO : DMIXM and Projections 0.530D-01 0.180D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.108D-03 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.477D-03 ANGLE= 101.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548288 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893122 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.602 0.000 0.000 -117.602 partial forces :FOR003: 3.ATOM 97.928 0.000 0.000 -97.928 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.602 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.928 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.602000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.928000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.20886 *10**21 V / m**2 V20 TOT/SRF= 0.18088 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10443 0.00000 0.00000 -0.10443 0.00000 0.00000 0.00000 -0.10443 0.00000 0.00000 -0.10443 0.00000 0.00000 0.00000 0.20886 0.00000 0.00000 0.20886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73151 *10**21 V / m**2 V20 TOT/SRF= -1.49953 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86575 0.00000 0.00000 0.86575 0.00000 0.00000 0.00000 0.86575 0.00000 0.00000 0.86575 0.00000 0.00000 0.00000 -1.73151 0.00000 0.00000 -1.73151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51104 *10**21 V / m**2 V20 TOT/SRF= -0.44257 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 0.25552 0.00000 0.00000 0.25552 0.00000 0.00000 0.00000 -0.51104 0.00000 0.00000 -0.51104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.423 0.000 0.000 -543.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.723 0.000 0.000 -156.723 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3909384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274400E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274400E-01 :DEN : DENSITY INTEGRALS = -6269.140011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41194 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41194 -0.39356 v5,v5c,v5x -1.31596 -0.56178 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63652 -0.60168 v5,v5c,v5x 0.03484 0.63652 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969864 -3.5969864 -3.5917831 -3.5917831 -3.5868338 :EIG00006: -3.5856992 -3.4738776 -3.4735964 -2.2207502 -2.2206353 :EIG00011: -2.2200412 -2.2200198 -2.2199972 -2.2199972 -2.2199070 :EIG00016: -2.2199070 -2.2190120 -2.2189738 -1.4116795 -1.4116795 :EIG00021: -1.4104464 -1.4100920 -1.4100920 -1.4088033 -0.5270208 :EIG00026: -0.4353765 -0.0143086 0.0532694 0.0978681 0.0978681 :EIG00031: 0.1388507 0.1766307 0.1766307 0.2460205 0.2479281 :EIG00036: 0.2870221 0.3136255 0.3136255 0.3300975 0.4281379 :EIG00041: 0.4752608 0.5164060 0.5164060 0.6301382 0.6611551 :EIG00046: 0.7265691 0.7983212 0.7983212 0.8242947 0.9734325 :EIG00051: 1.0542310 1.1097670 1.1259978 1.1259978 1.1567124 :EIG00056: 1.1567124 1.2009985 1.2391412 1.2898275 1.4046508 :EIG00061: 1.4046508 1.4630441 1.4630441 1.4714029 1.5008240 :EIG00066: 1.5787887 1.5994143 1.6441768 1.6441768 1.7027563 :EIG00071: 1.7306013 1.8856748 1.9289816 1.9375094 1.9375094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083887 0.136504 2.00000000 :BAN00031: 31 0.107443 0.179240 2.00000000 :BAN00032: 32 0.126293 0.179240 2.00000000 :BAN00033: 33 0.158899 0.212292 2.00000000 :BAN00034: 34 0.182690 0.247287 2.00000000 :BAN00035: 35 0.188349 0.284173 2.00000000 :BAN00036: 36 0.189568 0.287028 2.00000000 :BAN00037: 37 0.238602 0.315427 1.92233934 :BAN00038: 38 0.238602 0.315864 1.89213217 :BAN00039: 39 0.268359 0.406350 0.10470478 :BAN00040: 40 0.268555 0.429890 0.08082370 :BAN00041: 41 0.351766 0.512977 0.00000000 :BAN00042: 42 0.351766 0.516406 0.00000000 :BAN00043: 43 0.515067 0.681137 0.00000000 :BAN00044: 44 0.538873 0.751374 0.00000000 :BAN00045: 45 0.615267 0.784091 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79272 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2146 0.0277 2.1324 4.3182 0.0000 1.3389 1.2582 1.2029 2.4146 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224030 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848997 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733663 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983555262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492430592 Ry :2S 001: 2S -59.416013923 Ry :2PP001: 2P* -51.118289981 Ry :2P 001: 2P -50.200861714 Ry :3S 001: 3S -6.085312483 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.917 0.000 0.000 425.917 :1S 002: 1S -860.325567963 Ry :2S 002: 2S -108.457678682 Ry :2PP002: 2P* -96.814271380 Ry :2P 002: 2P -94.126981597 Ry :3S 002: 3S -13.214250883 Ry :3PP002: 3P* -9.303191306 Ry :3P 002: 3P -8.934130156 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.751 0.000 0.000 58.751 :1S 003: 1S -75.266014780 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838484 0.000000 14883.120461 14888.958945 :RTO002: 2 39.081498 0.000000 34991.585410 35030.666908 :RTO003: 3 50.244382 0.000000 823.005083 873.249465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5783286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001345 :DIS : CHARGE DISTANCE ( 0.0007101 for atom 1 spin 1) 0.0004122 :BIG check (qbig,qrms,qtot) 0.237D-03 0.336D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001067 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001879 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0262 Expected 0.1796 Next 0.0830 All 1.0521 :INFO : Bounds 0.503D-01 0.200D+00 0.120D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 1.026 PRED 0.180 NEXT 0.083 :INFO : DMIXM and Projections 0.503D-01 0.830D-01 :DIRP : |BROYD|= 0.399D-03 |PRATT|= 0.102D-03 ANGLE= 83.1 DEGREES :DIRB : |BROYD|= 0.884D-03 |PRATT|= 0.477D-03 ANGLE= 110.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.506 0.000 0.000 -117.506 partial forces :FOR003: 3.ATOM 97.972 0.000 0.000 -97.972 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.972 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.972000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30684E+00 :EFG001: EFG = 0.20523 *10**21 V / m**2 V20 TOT/SRF= 0.17773 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 0.20523 0.00000 0.00000 0.20523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73659 *10**21 V / m**2 V20 TOT/SRF= -1.50393 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86830 0.00000 0.00000 0.86830 0.00000 0.00000 0.00000 0.86830 0.00000 0.00000 0.86830 0.00000 0.00000 0.00000 -1.73659 0.00000 0.00000 -1.73659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40406E+00 :EFG003: EFG = -0.51192 *10**21 V / m**2 V20 TOT/SRF= -0.44333 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51192 0.00000 0.00000 -0.51192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.936 0.000 0.000 -542.936 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.857 0.000 0.000 -156.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274888E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274888E-01 :DEN : DENSITY INTEGRALS = -6269.142302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41189 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41189 -0.39352 v5,v5c,v5x -1.31592 -0.56174 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969788 -3.5969788 -3.5917756 -3.5917756 -3.5868090 :EIG00006: -3.5856744 -3.4738969 -3.4736157 -2.2207191 -2.2206042 :EIG00011: -2.2200100 -2.2199886 -2.2199640 -2.2199640 -2.2198737 :EIG00016: -2.2198737 -2.2189781 -2.2189399 -1.4116994 -1.4116994 :EIG00021: -1.4104640 -1.4101119 -1.4101119 -1.4088209 -0.5270031 :EIG00026: -0.4353622 -0.0142980 0.0532844 0.0978867 0.0978867 :EIG00031: 0.1388640 0.1766481 0.1766481 0.2460408 0.2479422 :EIG00036: 0.2870327 0.3136428 0.3136428 0.3301056 0.4281435 :EIG00041: 0.4752693 0.5164154 0.5164154 0.6301469 0.6611683 :EIG00046: 0.7265745 0.7983193 0.7983193 0.8243057 0.9734529 :EIG00051: 1.0542317 1.1097726 1.1260105 1.1260105 1.1567151 :EIG00056: 1.1567151 1.2009959 1.2391459 1.2898089 1.4046463 :EIG00061: 1.4046463 1.4630451 1.4630451 1.4714104 1.5008423 :EIG00066: 1.5787872 1.5994237 1.6441727 1.6441727 1.7027708 :EIG00071: 1.7306021 1.8856847 1.9289777 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083901 0.136515 2.00000000 :BAN00031: 31 0.107460 0.179252 2.00000000 :BAN00032: 32 0.126310 0.179252 2.00000000 :BAN00033: 33 0.158913 0.212307 2.00000000 :BAN00034: 34 0.182709 0.247308 2.00000000 :BAN00035: 35 0.188370 0.284187 2.00000000 :BAN00036: 36 0.189586 0.287039 2.00000000 :BAN00037: 37 0.238621 0.315445 1.92232391 :BAN00038: 38 0.238621 0.315882 1.89212375 :BAN00039: 39 0.268378 0.406360 0.10471457 :BAN00040: 40 0.268574 0.429896 0.08083776 :BAN00041: 41 0.351779 0.512985 0.00000000 :BAN00042: 42 0.351779 0.516415 0.00000000 :BAN00043: 43 0.515076 0.681145 0.00000000 :BAN00044: 44 0.538876 0.751381 0.00000000 :BAN00045: 45 0.615266 0.784100 0.00000000 Energy to separate low and high energystates: -0.07255 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3181 0.0000 1.3388 1.2582 1.2029 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1453 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.229495 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732733 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4621 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490635 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982622298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492448654 Ry :2S 001: 2S -59.416025396 Ry :2PP001: 2P* -51.118302660 Ry :2P 001: 2P -50.200874280 Ry :3S 001: 3S -6.085300373 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.622 0.000 0.000 425.622 :1S 002: 1S -860.325506842 Ry :2S 002: 2S -108.457624387 Ry :2PP002: 2P* -96.814215707 Ry :2P 002: 2P -94.126926109 Ry :3S 002: 3S -13.214216790 Ry :3PP002: 3P* -9.303157449 Ry :3P 002: 3P -8.934096697 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.791 0.000 0.000 58.791 :1S 003: 1S -75.266032491 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838328 0.000000 14883.122377 14888.960705 :RTO002: 2 39.081140 0.000000 34991.584628 35030.665768 :RTO003: 3 50.244641 0.000000 823.004903 873.249544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5784489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003957 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001498 :DIS : CHARGE DISTANCE ( 0.0007775 for atom 1 spin 1) 0.0004410 :BIG check (qbig,qrms,qtot) 0.259D-03 0.361D-03 0.441D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0001102 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001999 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 1.0483 Expected 0.0830 Next 0.0691 All 1.0625 :INFO : Bounds 0.474D-01 0.200D+00 0.145D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 1.048 PRED 0.083 NEXT 0.069 :INFO : DMIXM and Projections 0.474D-01 0.691D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.982D-04 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.477D-03 ANGLE= 122.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893084 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.314 0.000 0.000 -117.314 partial forces :FOR003: 3.ATOM 98.066 0.000 0.000 -98.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.314 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.066 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.066000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30685E+00 :EFG001: EFG = 0.20438 *10**21 V / m**2 V20 TOT/SRF= 0.17700 -0.01885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10219 0.00000 0.00000 -0.10219 0.00000 0.00000 0.00000 -0.10219 0.00000 0.00000 -0.10219 0.00000 0.00000 0.00000 0.20438 0.00000 0.00000 0.20438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73831 *10**21 V / m**2 V20 TOT/SRF= -1.50542 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86915 0.00000 0.00000 0.86915 0.00000 0.00000 0.00000 0.86915 0.00000 0.00000 0.86915 0.00000 0.00000 0.00000 -1.73831 0.00000 0.00000 -1.73831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40405E+00 :EFG003: EFG = -0.51223 *10**21 V / m**2 V20 TOT/SRF= -0.44360 -0.02429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 0.25611 0.00000 0.00000 0.25611 0.00000 0.00000 0.00000 -0.51223 0.00000 0.00000 -0.51223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.817 0.000 0.000 -542.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.892 0.000 0.000 -156.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907966E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275048E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275048E-01 :DEN : DENSITY INTEGRALS = -6269.142761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41188 -0.56172 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01837 0.41188 -0.39350 v5,v5c,v5x -1.31591 -0.56172 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969758 -3.5969758 -3.5917726 -3.5917726 -3.5868010 :EIG00006: -3.5856664 -3.4739020 -3.4736209 -2.2207137 -2.2205987 :EIG00011: -2.2200045 -2.2199831 -2.2199577 -2.2199577 -2.2198675 :EIG00016: -2.2198675 -2.2189716 -2.2189334 -1.4117048 -1.4117048 :EIG00021: -1.4104686 -1.4101173 -1.4101173 -1.4088254 -0.5269984 :EIG00026: -0.4353588 -0.0142946 0.0532893 0.0978922 0.0978922 :EIG00031: 0.1388686 0.1766531 0.1766531 0.2460472 0.2479468 :EIG00036: 0.2870368 0.3136483 0.3136483 0.3301087 0.4281451 :EIG00041: 0.4752718 0.5164178 0.5164178 0.6301496 0.6611724 :EIG00046: 0.7265757 0.7983188 0.7983188 0.8243090 0.9734600 :EIG00051: 1.0542322 1.1097744 1.1260143 1.1260143 1.1567160 :EIG00056: 1.1567160 1.2009947 1.2391467 1.2898030 1.4046447 :EIG00061: 1.4046447 1.4630452 1.4630452 1.4714128 1.5008479 :EIG00066: 1.5787870 1.5994264 1.6441719 1.6441719 1.7027757 :EIG00071: 1.7306025 1.8856881 1.9289763 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083905 0.136518 2.00000000 :BAN00031: 31 0.107465 0.179255 2.00000000 :BAN00032: 32 0.126315 0.179255 2.00000000 :BAN00033: 33 0.158918 0.212312 2.00000000 :BAN00034: 34 0.182715 0.247314 2.00000000 :BAN00035: 35 0.188377 0.284192 2.00000000 :BAN00036: 36 0.189592 0.287043 2.00000000 :BAN00037: 37 0.238627 0.315450 1.92231913 :BAN00038: 38 0.238627 0.315887 1.89212111 :BAN00039: 39 0.268384 0.406363 0.10471767 :BAN00040: 40 0.268581 0.429898 0.08084208 :BAN00041: 41 0.351783 0.512988 0.00000000 :BAN00042: 42 0.351783 0.516418 0.00000000 :BAN00043: 43 0.515078 0.681147 0.00000000 :BAN00044: 44 0.538877 0.751383 0.00000000 :BAN00045: 45 0.615266 0.784103 0.00000000 Energy to separate low and high energystates: -0.07255 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79274 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3181 0.0000 1.3388 1.2582 1.2029 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1453 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.231077 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848993 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1005 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732406 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4621 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490701 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982397093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492453216 Ry :2S 001: 2S -59.416028229 Ry :2PP001: 2P* -51.118305826 Ry :2P 001: 2P -50.200877415 Ry :3S 001: 3S -6.085296068 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.547 0.000 0.000 425.547 :1S 002: 1S -860.325495629 Ry :2S 002: 2S -108.457614329 Ry :2PP002: 2P* -96.814205401 Ry :2P 002: 2P -94.126915837 Ry :3S 002: 3S -13.214210518 Ry :3PP002: 3P* -9.303151221 Ry :3P 002: 3P -8.934090542 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.804 0.000 0.000 58.804 :1S 003: 1S -75.266036524 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838274 0.000000 14883.122991 14888.961265 :RTO002: 2 39.081075 0.000000 34991.584450 35030.665524 :RTO003: 3 50.244709 0.000000 823.004843 873.249552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5784883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001535 :DIS : CHARGE DISTANCE ( 0.0008042 for atom 1 spin 1) 0.0004538 :BIG check (qbig,qrms,qtot) 0.268D-03 0.373D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0001131 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002061 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 1.0289 Expected 0.0691 Next 0.0608 All 1.0308 :INFO : Bounds 0.460D-01 0.200D+00 0.164D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 1.029 PRED 0.069 NEXT 0.061 :INFO : DMIXM and Projections 0.460D-01 0.608D-01 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.973D-04 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.514D-03 |PRATT|= 0.477D-03 ANGLE= 132.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.270 0.000 0.000 -117.270 partial forces :FOR003: 3.ATOM 98.088 0.000 0.000 -98.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.088000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30686E+00 :EFG001: EFG = 0.20519 *10**21 V / m**2 V20 TOT/SRF= 0.17770 -0.01883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10260 0.00000 0.00000 -0.10260 0.00000 0.00000 0.00000 -0.10260 0.00000 0.00000 -0.10260 0.00000 0.00000 0.00000 0.20519 0.00000 0.00000 0.20519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74032 *10**21 V / m**2 V20 TOT/SRF= -1.50716 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87016 0.00000 0.00000 0.87016 0.00000 0.00000 0.00000 0.87016 0.00000 0.00000 0.87016 0.00000 0.00000 0.00000 -1.74032 0.00000 0.00000 -1.74032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40405E+00 :EFG003: EFG = -0.51271 *10**21 V / m**2 V20 TOT/SRF= -0.44402 -0.02431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25636 0.00000 0.00000 0.25636 0.00000 0.00000 0.00000 0.25636 0.00000 0.00000 0.25636 0.00000 0.00000 0.00000 -0.51271 0.00000 0.00000 -0.51271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.787 0.000 0.000 -542.787 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.902 0.000 0.000 -156.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907635E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275269E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275269E-01 :DEN : DENSITY INTEGRALS = -6269.142765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41186 -0.56171 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41186 -0.39348 v5,v5c,v5x -1.31589 -0.56171 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969675 -3.5969675 -3.5917644 -3.5917644 -3.5867933 :EIG00006: -3.5856587 -3.4739039 -3.4736227 -2.2207190 -2.2206040 :EIG00011: -2.2200098 -2.2199884 -2.2199618 -2.2199618 -2.2198716 :EIG00016: -2.2198716 -2.2189754 -2.2189372 -1.4117070 -1.4117070 :EIG00021: -1.4104697 -1.4101195 -1.4101195 -1.4088265 -0.5269965 :EIG00026: -0.4353585 -0.0142910 0.0532959 0.0978972 0.0978972 :EIG00031: 0.1388769 0.1766567 0.1766567 0.2460535 0.2479521 :EIG00036: 0.2870460 0.3136540 0.3136540 0.3301168 0.4281467 :EIG00041: 0.4752754 0.5164193 0.5164193 0.6301531 0.6611772 :EIG00046: 0.7265751 0.7983191 0.7983191 0.8243123 0.9734729 :EIG00051: 1.0542345 1.1097768 1.1260169 1.1260169 1.1567177 :EIG00056: 1.1567177 1.2009930 1.2391454 1.2897966 1.4046428 :EIG00061: 1.4046428 1.4630446 1.4630446 1.4714170 1.5008526 :EIG00066: 1.5787880 1.5994274 1.6441736 1.6441736 1.7027838 :EIG00071: 1.7306036 1.8856926 1.9289739 1.9375136 1.9375136 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083910 0.136520 2.00000000 :BAN00031: 31 0.107469 0.179258 2.00000000 :BAN00032: 32 0.126321 0.179258 2.00000000 :BAN00033: 33 0.158926 0.212320 2.00000000 :BAN00034: 34 0.182722 0.247321 2.00000000 :BAN00035: 35 0.188384 0.284197 2.00000000 :BAN00036: 36 0.189598 0.287052 2.00000000 :BAN00037: 37 0.238634 0.315456 1.92231662 :BAN00038: 38 0.238634 0.315893 1.89211825 :BAN00039: 39 0.268392 0.406366 0.10472045 :BAN00040: 40 0.268588 0.429900 0.08084468 :BAN00041: 41 0.351791 0.512989 0.00000000 :BAN00042: 42 0.351791 0.516419 0.00000000 :BAN00043: 43 0.515081 0.681152 0.00000000 :BAN00044: 44 0.538881 0.751384 0.00000000 :BAN00045: 45 0.615266 0.784105 0.00000000 Energy to separate low and high energystates: -0.07254 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79275 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2144 0.0277 2.1324 4.3181 0.0000 1.3388 1.2582 1.2029 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1453 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.230957 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0895 1.6127 0.1005 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732015 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4621 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490788 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982285230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492448550 Ry :2S 001: 2S -59.416023461 Ry :2PP001: 2P* -51.118301131 Ry :2P 001: 2P -50.200872713 Ry :3S 001: 3S -6.085288090 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.513 0.000 0.000 425.513 :1S 002: 1S -860.325504024 Ry :2S 002: 2S -108.457621498 Ry :2PP002: 2P* -96.814212762 Ry :2P 002: 2P -94.126923172 Ry :3S 002: 3S -13.214215336 Ry :3PP002: 3P* -9.303156009 Ry :3P 002: 3P -8.934095282 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.816 0.000 0.000 58.816 :1S 003: 1S -75.266035527 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838218 0.000000 14883.123744 14888.961962 :RTO002: 2 39.081123 0.000000 34991.584442 35030.665564 :RTO003: 3 50.244731 0.000000 823.004753 873.249484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5785404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001513 :DIS : CHARGE DISTANCE ( 0.0008452 for atom 1 spin 1) 0.0004761 :BIG check (qbig,qrms,qtot) 0.282D-03 0.392D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002187 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0562 Expected 0.0608 Next 0.0578 All 1.0609 :INFO : Bounds 0.433D-01 0.200D+00 0.173D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 1.056 PRED 0.061 NEXT 0.058 :INFO : DMIXM and Projections 0.433D-01 0.578D-01 :DIRP : |BROYD|= 0.684D-05 |PRATT|= 0.959D-04 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.109D-04 |PRATT|= 0.477D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478270 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.274 0.000 0.000 -117.274 partial forces :FOR003: 3.ATOM 98.086 0.000 0.000 -98.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.274 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.086000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30686E+00 :EFG001: EFG = 0.20522 *10**21 V / m**2 V20 TOT/SRF= 0.17773 -0.01883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 -0.10261 0.00000 0.00000 -0.10261 0.00000 0.00000 0.00000 0.20522 0.00000 0.00000 0.20522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74023 *10**21 V / m**2 V20 TOT/SRF= -1.50708 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87012 0.00000 0.00000 0.87012 0.00000 0.00000 0.00000 0.87012 0.00000 0.00000 0.87012 0.00000 0.00000 0.00000 -1.74023 0.00000 0.00000 -1.74023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40405E+00 :EFG003: EFG = -0.51270 *10**21 V / m**2 V20 TOT/SRF= -0.44401 -0.02431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 0.25635 0.00000 0.00000 0.25635 0.00000 0.00000 0.00000 -0.51270 0.00000 0.00000 -0.51270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.774 0.000 0.000 -542.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.905 0.000 0.000 -156.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907656E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275264E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275264E-01 :DEN : DENSITY INTEGRALS = -6269.142785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41186 -0.56171 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41186 -0.39348 v5,v5c,v5x -1.31589 -0.56171 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969671 -3.5969671 -3.5917639 -3.5917639 -3.5867931 :EIG00006: -3.5856585 -3.4739043 -3.4736232 -2.2207187 -2.2206038 :EIG00011: -2.2200095 -2.2199882 -2.2199616 -2.2199616 -2.2198714 :EIG00016: -2.2198714 -2.2189752 -2.2189370 -1.4117074 -1.4117074 :EIG00021: -1.4104701 -1.4101199 -1.4101199 -1.4088270 -0.5269962 :EIG00026: -0.4353583 -0.0142910 0.0532963 0.0978975 0.0978975 :EIG00031: 0.1388774 0.1766570 0.1766570 0.2460537 0.2479522 :EIG00036: 0.2870465 0.3136543 0.3136543 0.3301173 0.4281468 :EIG00041: 0.4752753 0.5164194 0.5164194 0.6301533 0.6611772 :EIG00046: 0.7265752 0.7983191 0.7983191 0.8243123 0.9734724 :EIG00051: 1.0542344 1.1097767 1.1260172 1.1260172 1.1567176 :EIG00056: 1.1567176 1.2009930 1.2391455 1.2897965 1.4046427 :EIG00061: 1.4046427 1.4630447 1.4630447 1.4714168 1.5008529 :EIG00066: 1.5787881 1.5994276 1.6441734 1.6441734 1.7027835 :EIG00071: 1.7306035 1.8856926 1.9289740 1.9375136 1.9375136 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083910 0.136521 2.00000000 :BAN00031: 31 0.107470 0.179258 2.00000000 :BAN00032: 32 0.126321 0.179258 2.00000000 :BAN00033: 33 0.158927 0.212320 2.00000000 :BAN00034: 34 0.182723 0.247321 2.00000000 :BAN00035: 35 0.188384 0.284197 2.00000000 :BAN00036: 36 0.189599 0.287052 2.00000000 :BAN00037: 37 0.238635 0.315457 1.92231657 :BAN00038: 38 0.238635 0.315893 1.89211799 :BAN00039: 39 0.268392 0.406366 0.10472069 :BAN00040: 40 0.268589 0.429900 0.08084475 :BAN00041: 41 0.351791 0.512989 0.00000000 :BAN00042: 42 0.351791 0.516419 0.00000000 :BAN00043: 43 0.515081 0.681152 0.00000000 :BAN00044: 44 0.538881 0.751384 0.00000000 :BAN00045: 45 0.615266 0.784105 0.00000000 Energy to separate low and high energystates: -0.07254 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79275 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2144 0.0277 2.1324 4.3181 0.0000 1.3388 1.2582 1.2029 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1453 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.230883 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0895 1.6127 0.1005 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732029 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.255002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4621 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490787 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982276192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492448362 Ry :2S 001: 2S -59.416023263 Ry :2PP001: 2P* -51.118300937 Ry :2P 001: 2P -50.200872518 Ry :3S 001: 3S -6.085287753 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.506 0.000 0.000 425.506 :1S 002: 1S -860.325503748 Ry :2S 002: 2S -108.457621237 Ry :2PP002: 2P* -96.814212498 Ry :2P 002: 2P -94.126922909 Ry :3S 002: 3S -13.214215126 Ry :3PP002: 3P* -9.303155800 Ry :3P 002: 3P -8.934095073 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.816 0.000 0.000 58.816 :1S 003: 1S -75.266036175 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838216 0.000000 14883.123722 14888.961938 :RTO002: 2 39.081122 0.000000 34991.584441 35030.665563 :RTO003: 3 50.244737 0.000000 823.004757 873.249494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5785434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1059250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2550020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478270 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001521 :DIS : CHARGE DISTANCE ( 0.0008469 for atom 1 spin 1) 0.0004770 :BIG check (qbig,qrms,qtot) 0.282D-03 0.393D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0001190 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002188 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 1.0008 Expected 0.0578 Next 0.0377 All 1.0007 :INFO : Bounds 0.433D-01 0.200D+00 0.265D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.001 PRED 0.058 NEXT 0.038 :INFO : DMIXM and Projections 0.433D-01 0.377D-01 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.955D-04 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.477D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071250 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.268 0.000 0.000 -117.268 partial forces :FOR003: 3.ATOM 98.089 0.000 0.000 -98.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.268 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.268000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.089000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.20291 *10**21 V / m**2 V20 TOT/SRF= 0.17573 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10146 0.00000 0.00000 -0.10146 0.00000 0.00000 0.00000 -0.10146 0.00000 0.00000 -0.10146 0.00000 0.00000 0.00000 0.20291 0.00000 0.00000 0.20291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73966 *10**21 V / m**2 V20 TOT/SRF= -1.50659 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 0.86983 0.00000 0.00000 0.86983 0.00000 0.00000 0.00000 -1.73966 0.00000 0.00000 -1.73966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51234 *10**21 V / m**2 V20 TOT/SRF= -0.44370 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51234 0.00000 0.00000 -0.51234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.425 0.000 0.000 -543.425 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.774 0.000 0.000 -156.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275060E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275060E-01 :DEN : DENSITY INTEGRALS = -6269.142618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31595 -0.56176 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969937 -3.5969937 -3.5917905 -3.5917905 -3.5868114 :EIG00006: -3.5856768 -3.4738818 -3.4736007 -2.2207155 -2.2206005 :EIG00011: -2.2200063 -2.2199850 -2.2199596 -2.2199596 -2.2198694 :EIG00016: -2.2198694 -2.2189735 -2.2189353 -1.4116843 -1.4116843 :EIG00021: -1.4104491 -1.4100968 -1.4100968 -1.4088060 -0.5270112 :EIG00026: -0.4353660 -0.0142998 0.0532704 0.0978771 0.0978771 :EIG00031: 0.1388443 0.1766388 0.1766388 0.2460347 0.2479414 :EIG00036: 0.2870143 0.3136333 0.3136333 0.3300882 0.4281422 :EIG00041: 0.4752754 0.5164133 0.5164133 0.6301378 0.6611695 :EIG00046: 0.7265738 0.7983207 0.7983207 0.8243053 0.9734698 :EIG00051: 1.0542342 1.1097773 1.1260000 1.1260000 1.1567191 :EIG00056: 1.1567191 1.2009960 1.2391424 1.2898151 1.4046483 :EIG00061: 1.4046483 1.4630422 1.4630422 1.4714186 1.5008291 :EIG00066: 1.5787860 1.5994181 1.6441808 1.6441808 1.7027796 :EIG00071: 1.7306033 1.8856827 1.9289752 1.9375126 1.9375126 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083890 0.136508 2.00000000 :BAN00031: 31 0.107450 0.179246 2.00000000 :BAN00032: 32 0.126298 0.179246 2.00000000 :BAN00033: 33 0.158901 0.212291 2.00000000 :BAN00034: 34 0.182695 0.247301 2.00000000 :BAN00035: 35 0.188358 0.284186 2.00000000 :BAN00036: 36 0.189576 0.287020 2.00000000 :BAN00037: 37 0.238613 0.315435 1.92232485 :BAN00038: 38 0.238613 0.315872 1.89213364 :BAN00039: 39 0.268368 0.406355 0.10470428 :BAN00040: 40 0.268564 0.429894 0.08083723 :BAN00041: 41 0.351769 0.512984 0.00000000 :BAN00042: 42 0.351769 0.516413 0.00000000 :BAN00043: 43 0.515079 0.681157 0.00000000 :BAN00044: 44 0.538887 0.751377 0.00000000 :BAN00045: 45 0.615267 0.784094 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79272 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2146 0.0277 2.1324 4.3182 0.0000 1.3388 1.2583 1.2030 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.232962 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732854 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490609 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982687161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446451 Ry :2S 001: 2S -59.416024055 Ry :2PP001: 2P* -51.118301009 Ry :2P 001: 2P -50.200872661 Ry :3S 001: 3S -6.085310347 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.868 0.000 0.000 425.868 :1S 002: 1S -860.325494528 Ry :2S 002: 2S -108.457614477 Ry :2PP002: 2P* -96.814205356 Ry :2P 002: 2P -94.126915818 Ry :3S 002: 3S -13.214212170 Ry :3PP002: 3P* -9.303152897 Ry :3P 002: 3P -8.934092249 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.781 0.000 0.000 58.781 :1S 003: 1S -75.266011109 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838456 0.000000 14883.123035 14888.961491 :RTO002: 2 39.081087 0.000000 34991.584479 35030.665566 :RTO003: 3 50.244419 0.000000 823.004789 873.249207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5783588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071250 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001237 :DIS : CHARGE DISTANCE ( 0.0007100 for atom 1 spin 1) 0.0004020 :BIG check (qbig,qrms,qtot) 0.237D-03 0.331D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0001005 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001888 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.8538 Expected 0.0377 Next 0.0418 All 0.8621 :INFO : Bounds 0.502D-01 0.200D+00 0.239D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.854 PRED 0.038 NEXT 0.042 :INFO : DMIXM and Projections 0.502D-01 0.418D-01 :DIRP : |BROYD|= 0.285D-04 |PRATT|= 0.932D-04 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.477D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.557 0.000 0.000 -117.557 partial forces :FOR003: 3.ATOM 97.993 0.000 0.000 -97.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.557 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.993000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30681E+00 :EFG001: EFG = 0.20270 *10**21 V / m**2 V20 TOT/SRF= 0.17554 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10135 0.00000 0.00000 -0.10135 0.00000 0.00000 0.00000 -0.10135 0.00000 0.00000 -0.10135 0.00000 0.00000 0.00000 0.20270 0.00000 0.00000 0.20270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73985 *10**21 V / m**2 V20 TOT/SRF= -1.50675 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86992 0.00000 0.00000 0.86992 0.00000 0.00000 0.00000 0.86992 0.00000 0.00000 0.86992 0.00000 0.00000 0.00000 -1.73985 0.00000 0.00000 -1.73985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51233 *10**21 V / m**2 V20 TOT/SRF= -0.44369 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 0.25617 0.00000 0.00000 0.25617 0.00000 0.00000 0.00000 -0.51233 0.00000 0.00000 -0.51233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.479 0.000 0.000 -543.479 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.762 0.000 0.000 -156.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907169E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907169E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275055E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275055E-01 :DEN : DENSITY INTEGRALS = -6269.142496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41191 -0.39350 v5,v5c,v5x -1.31595 -0.56177 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969975 -3.5969975 -3.5917943 -3.5917943 -3.5868140 :EIG00006: -3.5856794 -3.4738794 -3.4735982 -2.2207158 -2.2206008 :EIG00011: -2.2200066 -2.2199852 -2.2199600 -2.2199600 -2.2198698 :EIG00016: -2.2198698 -2.2189739 -2.2189357 -1.4116818 -1.4116818 :EIG00021: -1.4104468 -1.4100943 -1.4100943 -1.4088037 -0.5270128 :EIG00026: -0.4353668 -0.0143008 0.0532673 0.0978745 0.0978745 :EIG00031: 0.1388402 0.1766366 0.1766366 0.2460322 0.2479399 :EIG00036: 0.2870101 0.3136306 0.3136306 0.3300843 0.4281415 :EIG00041: 0.4752757 0.5164124 0.5164124 0.6301358 0.6611689 :EIG00046: 0.7265737 0.7983208 0.7983208 0.8243047 0.9734706 :EIG00051: 1.0542343 1.1097774 1.1259980 1.1259980 1.1567193 :EIG00056: 1.1567193 1.2009962 1.2391421 1.2898166 1.4046486 :EIG00061: 1.4046486 1.4630419 1.4630419 1.4714192 1.5008264 :EIG00066: 1.5787856 1.5994170 1.6441818 1.6441818 1.7027798 :EIG00071: 1.7306032 1.8856818 1.9289751 1.9375125 1.9375125 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083887 0.136506 2.00000000 :BAN00031: 31 0.107448 0.179244 2.00000000 :BAN00032: 32 0.126295 0.179244 2.00000000 :BAN00033: 33 0.158899 0.212288 2.00000000 :BAN00034: 34 0.182692 0.247298 2.00000000 :BAN00035: 35 0.188354 0.284184 2.00000000 :BAN00036: 36 0.189573 0.287016 2.00000000 :BAN00037: 37 0.238610 0.315432 1.92232578 :BAN00038: 38 0.238610 0.315869 1.89213549 :BAN00039: 39 0.268365 0.406354 0.10470244 :BAN00040: 40 0.268561 0.429893 0.08083629 :BAN00041: 41 0.351766 0.512983 0.00000000 :BAN00042: 42 0.351766 0.516412 0.00000000 :BAN00043: 43 0.515079 0.681159 0.00000000 :BAN00044: 44 0.538888 0.751377 0.00000000 :BAN00045: 45 0.615267 0.784093 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79272 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2146 0.0277 2.1324 4.3182 0.0000 1.3388 1.2583 1.2030 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.233243 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622310.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6127 0.1004 0.0545 0.2122 0.0094 0.2266 :VZZ002: EFG INSIDE SPHERE 2 = -1.732932 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490590 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982760253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492448398 Ry :2S 001: 2S -59.416025829 Ry :2PP001: 2P* -51.118302775 Ry :2P 001: 2P -50.200874428 Ry :3S 001: 3S -6.085313601 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.896 0.000 0.000 425.896 :1S 002: 1S -860.325495053 Ry :2S 002: 2S -108.457615060 Ry :2PP002: 2P* -96.814205939 Ry :2P 002: 2P -94.126916402 Ry :3S 002: 3S -13.214212469 Ry :3PP002: 3P* -9.303153196 Ry :3P 002: 3P -8.934092542 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.778 0.000 0.000 58.778 :1S 003: 1S -75.266008367 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838480 0.000000 14883.123044 14888.961524 :RTO002: 2 39.081083 0.000000 34991.584506 35030.665589 :RTO003: 3 50.244383 0.000000 823.004784 873.249167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5783338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1061167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482455 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001195 :DIS : CHARGE DISTANCE ( 0.0006926 for atom 1 spin 1) 0.0003923 :BIG check (qbig,qrms,qtot) 0.231D-03 0.323D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000983 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001848 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9782 Expected 0.0418 Next 0.0964 All 0.9785 :INFO : Bounds 0.513D-01 0.200D+00 0.104D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.424 RED 0.978 PRED 0.042 NEXT 0.096 :INFO : DMIXM and Projections 0.513D-01 0.964D-01 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.101D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.639D-02 |PRATT|= 0.478D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479548 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.583 0.000 0.000 -117.583 partial forces :FOR003: 3.ATOM 97.984 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.583 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.984000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.19801 *10**21 V / m**2 V20 TOT/SRF= 0.17148 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09901 0.00000 0.00000 -0.09901 0.00000 0.00000 0.00000 -0.09901 0.00000 0.00000 -0.09901 0.00000 0.00000 0.00000 0.19801 0.00000 0.00000 0.19801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73987 *10**21 V / m**2 V20 TOT/SRF= -1.50677 -0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86993 0.00000 0.00000 0.86993 0.00000 0.00000 0.00000 0.86993 0.00000 0.00000 0.86993 0.00000 0.00000 0.00000 -1.73987 0.00000 0.00000 -1.73987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51078 *10**21 V / m**2 V20 TOT/SRF= -0.44235 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25539 0.00000 0.00000 0.25539 0.00000 0.00000 0.00000 0.25539 0.00000 0.00000 0.25539 0.00000 0.00000 0.00000 -0.51078 0.00000 0.00000 -0.51078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.529 0.000 0.000 -544.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.426 0.000 0.000 -156.426 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903104E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274379E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274379E-01 :DEN : DENSITY INTEGRALS = -6269.139250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41204 -0.39355 v5,v5c,v5x -1.31615 -0.56200 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971257 -3.5971257 -3.5919225 -3.5919225 -3.5869299 :EIG00006: -3.5857954 -3.4738078 -3.4735267 -2.2206967 -2.2205818 :EIG00011: -2.2199878 -2.2199664 -2.2199484 -2.2199484 -2.2198581 :EIG00016: -2.2198581 -2.2189644 -2.2189262 -1.4116075 -1.4116075 :EIG00021: -1.4103826 -1.4100201 -1.4100201 -1.4087396 -0.5270632 :EIG00026: -0.4353876 -0.0143440 0.0531568 0.0977837 0.0977837 :EIG00031: 0.1386989 0.1765617 0.1765617 0.2459317 0.2478740 :EIG00036: 0.2868631 0.3135319 0.3135319 0.3299552 0.4281170 :EIG00041: 0.4752774 0.5163819 0.5163819 0.6300691 0.6611352 :EIG00046: 0.7265722 0.7983216 0.7983216 0.8242786 0.9734664 :EIG00051: 1.0542284 1.1097744 1.1259318 1.1259318 1.1567243 :EIG00056: 1.1567243 1.2010093 1.2391375 1.2898757 1.4046636 :EIG00061: 1.4046636 1.4630331 1.4630331 1.4714286 1.5007321 :EIG00066: 1.5787720 1.5993814 1.6442068 1.6442068 1.7027697 :EIG00071: 1.7305956 1.8856419 1.9289785 1.9375068 1.9375068 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083802 0.136458 2.00000000 :BAN00031: 31 0.107362 0.179190 2.00000000 :BAN00032: 32 0.126196 0.179190 2.00000000 :BAN00033: 33 0.158823 0.212157 2.00000000 :BAN00034: 34 0.182567 0.247192 2.00000000 :BAN00035: 35 0.188233 0.284119 2.00000000 :BAN00036: 36 0.189462 0.286869 2.00000000 :BAN00037: 37 0.238498 0.315333 1.92237228 :BAN00038: 38 0.238498 0.315769 1.89219656 :BAN00039: 39 0.268242 0.406297 0.10463960 :BAN00040: 40 0.268438 0.429858 0.08079156 :BAN00041: 41 0.351661 0.512954 0.00000000 :BAN00042: 42 0.351661 0.516382 0.00000000 :BAN00043: 43 0.515074 0.681183 0.00000000 :BAN00044: 44 0.538911 0.751352 0.00000000 :BAN00045: 45 0.615262 0.784049 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3389 1.2586 1.2030 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.235238 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.737570 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489797 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985174652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8168160093 = 26.119986458 sum_i Sigma_oo(i)*n(i)/2= 81.5811769556 *n/2= 81.5900984997 :EORB -0.701659645826 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518618 Ry :2S 001: 2S -59.416087753 Ry :2PP001: 2P* -51.118364581 Ry :2P 001: 2P -50.200936267 Ry :3S 001: 3S -6.085434103 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.420 0.000 0.000 426.420 :1S 002: 1S -860.325478242 Ry :2S 002: 2S -108.457603979 Ry :2PP002: 2P* -96.814194347 Ry :2P 002: 2P -94.126904883 Ry :3S 002: 3S -13.214197067 Ry :3PP002: 3P* -9.303137839 Ry :3P 002: 3P -8.934077118 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.651 0.000 0.000 58.651 :1S 003: 1S -75.265948262 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839454 0.000000 14883.121459 14888.960913 :RTO002: 2 39.080541 0.000000 34991.585618 35030.666159 :RTO003: 3 50.243388 0.000000 823.004866 873.248254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479548 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0000304 for atom 1 spin 1) 0.0000186 :BIG check (qbig,qrms,qtot) 0.101D-04 0.144D-04 0.186D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000241 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000134 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.1809 Expected 0.0964 Next 0.9862 All 0.0852 :INFO : Bounds 0.103D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.181 PRED 0.096 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.439D-04 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.801D-04 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.109 0.000 0.000 -118.109 partial forces :FOR003: 3.ATOM 97.775 0.000 0.000 -97.775 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.109 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.775 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.775000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19825 *10**21 V / m**2 V20 TOT/SRF= 0.17169 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09912 0.00000 0.00000 -0.09912 0.00000 0.00000 0.00000 -0.09912 0.00000 0.00000 -0.09912 0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 0.19825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74041 *10**21 V / m**2 V20 TOT/SRF= -1.50724 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87021 0.00000 0.00000 0.87021 0.00000 0.00000 0.00000 0.87021 0.00000 0.00000 0.87021 0.00000 0.00000 0.00000 -1.74041 0.00000 0.00000 -1.74041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51082 *10**21 V / m**2 V20 TOT/SRF= -0.44239 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 -0.51082 0.00000 0.00000 -0.51082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.482 0.000 0.000 -544.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.424 0.000 0.000 -156.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274424E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274424E-01 :DEN : DENSITY INTEGRALS = -6269.139600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41204 -0.39354 v5,v5c,v5x -1.31615 -0.56200 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971221 -3.5971221 -3.5919189 -3.5919189 -3.5869298 :EIG00006: -3.5857953 -3.4738112 -3.4735300 -2.2206933 -2.2205783 :EIG00011: -2.2199843 -2.2199629 -2.2199444 -2.2199444 -2.2198542 :EIG00016: -2.2198542 -2.2189603 -2.2189221 -1.4116110 -1.4116110 :EIG00021: -1.4103859 -1.4100236 -1.4100236 -1.4087428 -0.5270608 :EIG00026: -0.4353854 -0.0143421 0.0531601 0.0977853 0.0977853 :EIG00031: 0.1387030 0.1765635 0.1765635 0.2459322 0.2478745 :EIG00036: 0.2868671 0.3135335 0.3135335 0.3299594 0.4281187 :EIG00041: 0.4752788 0.5163830 0.5163830 0.6300710 0.6611361 :EIG00046: 0.7265718 0.7983224 0.7983224 0.8242802 0.9734689 :EIG00051: 1.0542292 1.1097758 1.1259333 1.1259333 1.1567253 :EIG00056: 1.1567253 1.2010096 1.2391379 1.2898749 1.4046638 :EIG00061: 1.4046638 1.4630330 1.4630330 1.4714291 1.5007339 :EIG00066: 1.5787730 1.5993817 1.6442069 1.6442069 1.7027715 :EIG00071: 1.7305964 1.8856432 1.9289785 1.9375078 1.9375078 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083804 0.136460 2.00000000 :BAN00031: 31 0.107364 0.179193 2.00000000 :BAN00032: 32 0.126199 0.179193 2.00000000 :BAN00033: 33 0.158826 0.212160 2.00000000 :BAN00034: 34 0.182569 0.247193 2.00000000 :BAN00035: 35 0.188235 0.284120 2.00000000 :BAN00036: 36 0.189463 0.286873 2.00000000 :BAN00037: 37 0.238499 0.315334 1.92237304 :BAN00038: 38 0.238499 0.315771 1.89219520 :BAN00039: 39 0.268243 0.406299 0.10464135 :BAN00040: 40 0.268439 0.429860 0.08079041 :BAN00041: 41 0.351664 0.512955 0.00000000 :BAN00042: 42 0.351664 0.516383 0.00000000 :BAN00043: 43 0.515075 0.681184 0.00000000 :BAN00044: 44 0.538912 0.751353 0.00000000 :BAN00045: 45 0.615262 0.784050 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.217637 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.740585 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489878 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985604768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492511940 Ry :2S 001: 2S -59.416083641 Ry :2PP001: 2P* -51.118360148 Ry :2P 001: 2P -50.200931862 Ry :3S 001: 3S -6.085431721 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.398 0.000 0.000 426.398 :1S 002: 1S -860.325473220 Ry :2S 002: 2S -108.457599268 Ry :2PP002: 2P* -96.814189575 Ry :2P 002: 2P -94.126900119 Ry :3S 002: 3S -13.214193196 Ry :3PP002: 3P* -9.303133981 Ry :3P 002: 3P -8.934073277 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.650 0.000 0.000 58.650 :1S 003: 1S -75.265953659 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839417 0.000000 14883.121498 14888.960914 :RTO002: 2 39.080351 0.000000 34991.585525 35030.665877 :RTO003: 3 50.243365 0.000000 823.004856 873.248221 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001983 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0003319 for atom 1 spin 1) 0.0001939 :BIG check (qbig,qrms,qtot) 0.111D-03 0.159D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0000542 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001036 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 5.6907 Expected 0.9862 Next 0.1103 All 6.5674 :INFO : Bounds 0.507D-01 0.200D+00 0.906D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 5.691 PRED 0.986 NEXT 0.110 :INFO : DMIXM and Projections 0.507D-01 0.110D+00 :DIRP : |BROYD|= 0.799D-04 |PRATT|= 0.497D-04 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.420D-03 |PRATT|= 0.264D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.084 0.000 0.000 -118.084 partial forces :FOR003: 3.ATOM 97.774 0.000 0.000 -97.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.084 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.774000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19823 *10**21 V / m**2 V20 TOT/SRF= 0.17167 -0.01914 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09912 0.00000 0.00000 -0.09912 0.00000 0.00000 0.00000 -0.09912 0.00000 0.00000 -0.09912 0.00000 0.00000 0.00000 0.19823 0.00000 0.00000 0.19823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74012 *10**21 V / m**2 V20 TOT/SRF= -1.50699 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87006 0.00000 0.00000 0.87006 0.00000 0.00000 0.00000 0.87006 0.00000 0.00000 0.87006 0.00000 0.00000 0.00000 -1.74012 0.00000 0.00000 -1.74012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51088 *10**21 V / m**2 V20 TOT/SRF= -0.44244 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 -0.51088 0.00000 0.00000 -0.51088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.436 0.000 0.000 -544.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.446 0.000 0.000 -156.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903250E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903250E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274438E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274438E-01 :DEN : DENSITY INTEGRALS = -6269.139692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41203 -0.39354 v5,v5c,v5x -1.31614 -0.56199 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971157 -3.5971157 -3.5919124 -3.5919124 -3.5869219 :EIG00006: -3.5857874 -3.4738142 -3.4735331 -2.2206957 -2.2205807 :EIG00011: -2.2199867 -2.2199653 -2.2199466 -2.2199466 -2.2198564 :EIG00016: -2.2198564 -2.2189624 -2.2189242 -1.4116142 -1.4116142 :EIG00021: -1.4103886 -1.4100267 -1.4100267 -1.4087455 -0.5270587 :EIG00026: -0.4353851 -0.0143402 0.0531654 0.0977905 0.0977905 :EIG00031: 0.1387099 0.1765675 0.1765675 0.2459387 0.2478787 :EIG00036: 0.2868744 0.3135392 0.3135392 0.3299656 0.4281195 :EIG00041: 0.4752779 0.5163846 0.5163846 0.6300743 0.6611378 :EIG00046: 0.7265722 0.7983220 0.7983220 0.8242811 0.9734676 :EIG00051: 1.0542291 1.1097753 1.1259368 1.1259368 1.1567244 :EIG00056: 1.1567244 1.2010087 1.2391381 1.2898718 1.4046629 :EIG00061: 1.4046629 1.4630337 1.4630337 1.4714282 1.5007390 :EIG00066: 1.5787734 1.5993838 1.6442052 1.6442052 1.7027711 :EIG00071: 1.7305965 1.8856450 1.9289784 1.9375077 1.9375077 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083809 0.136462 2.00000000 :BAN00031: 31 0.107368 0.179195 2.00000000 :BAN00032: 32 0.126204 0.179195 2.00000000 :BAN00033: 33 0.158829 0.212167 2.00000000 :BAN00034: 34 0.182576 0.247200 2.00000000 :BAN00035: 35 0.188242 0.284124 2.00000000 :BAN00036: 36 0.189470 0.286880 2.00000000 :BAN00037: 37 0.238506 0.315340 1.92236943 :BAN00038: 38 0.238506 0.315776 1.89219191 :BAN00039: 39 0.268250 0.406302 0.10464447 :BAN00040: 40 0.268447 0.429861 0.08079420 :BAN00041: 41 0.351669 0.512957 0.00000000 :BAN00042: 42 0.351669 0.516385 0.00000000 :BAN00043: 43 0.515075 0.681182 0.00000000 :BAN00044: 44 0.538910 0.751354 0.00000000 :BAN00045: 45 0.615262 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.218165 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.740372 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985491227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509640 Ry :2S 001: 2S -59.416080871 Ry :2PP001: 2P* -51.118357503 Ry :2P 001: 2P -50.200929205 Ry :3S 001: 3S -6.085424959 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.375 0.000 0.000 426.375 :1S 002: 1S -860.325475784 Ry :2S 002: 2S -108.457601436 Ry :2PP002: 2P* -96.814191784 Ry :2P 002: 2P -94.126902322 Ry :3S 002: 3S -13.214195540 Ry :3PP002: 3P* -9.303136320 Ry :3P 002: 3P -8.934075617 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.658 0.000 0.000 58.658 :1S 003: 1S -75.265955227 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839360 0.000000 14883.121543 14888.960903 :RTO002: 2 39.080407 0.000000 34991.585489 35030.665896 :RTO003: 3 50.243407 0.000000 823.004859 873.248265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770259 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0002901 for atom 1 spin 1) 0.0001699 :BIG check (qbig,qrms,qtot) 0.967D-04 0.139D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0000498 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000941 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9133 Expected 0.1103 Next 0.0774 All 0.9086 :INFO : Bounds 0.558D-01 0.200D+00 0.129D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.015 RED 0.913 PRED 0.110 NEXT 0.077 :INFO : DMIXM and Projections 0.558D-01 0.774D-01 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.504D-04 ANGLE= 89.8 DEGREES :DIRB : |BROYD|= 0.611D-03 |PRATT|= 0.264D-03 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.061 0.000 0.000 -118.061 partial forces :FOR003: 3.ATOM 97.788 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.788000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19968 *10**21 V / m**2 V20 TOT/SRF= 0.17293 -0.01913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09984 0.00000 0.00000 -0.09984 0.00000 0.00000 0.00000 -0.09984 0.00000 0.00000 -0.09984 0.00000 0.00000 0.00000 0.19968 0.00000 0.00000 0.19968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74218 *10**21 V / m**2 V20 TOT/SRF= -1.50877 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87109 0.00000 0.00000 0.87109 0.00000 0.00000 0.00000 0.87109 0.00000 0.00000 0.87109 0.00000 0.00000 0.00000 -1.74218 0.00000 0.00000 -1.74218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.482 0.000 0.000 -544.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.403 0.000 0.000 -156.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274592E-01 :DEN : DENSITY INTEGRALS = -6269.140242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41203 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971152 -3.5971152 -3.5919120 -3.5919120 -3.5869341 :EIG00006: -3.5857995 -3.4738169 -3.4735358 -2.2206869 -2.2205720 :EIG00011: -2.2199779 -2.2199565 -2.2199365 -2.2199365 -2.2198462 :EIG00016: -2.2198462 -2.2189518 -2.2189136 -1.4116171 -1.4116171 :EIG00021: -1.4103912 -1.4100297 -1.4100297 -1.4087481 -0.5270558 :EIG00026: -0.4353811 -0.0143371 0.0531676 0.0977868 0.0977868 :EIG00031: 0.1387115 0.1765660 0.1765660 0.2459304 0.2478740 :EIG00036: 0.2868755 0.3135351 0.3135351 0.3299678 0.4281232 :EIG00041: 0.4752833 0.5163840 0.5163840 0.6300746 0.6611382 :EIG00046: 0.7265698 0.7983251 0.7983251 0.8242841 0.9734790 :EIG00051: 1.0542324 1.1097804 1.1259359 1.1259359 1.1567285 :EIG00056: 1.1567285 1.2010096 1.2391379 1.2898733 1.4046638 :EIG00061: 1.4046638 1.4630321 1.4630321 1.4714317 1.5007371 :EIG00066: 1.5787757 1.5993812 1.6442087 1.6442087 1.7027780 :EIG00071: 1.7305990 1.8856470 1.9289778 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136463 2.00000000 :BAN00031: 31 0.107366 0.179199 2.00000000 :BAN00032: 32 0.126203 0.179199 2.00000000 :BAN00033: 33 0.158829 0.212165 2.00000000 :BAN00034: 34 0.182573 0.247192 2.00000000 :BAN00035: 35 0.188238 0.284120 2.00000000 :BAN00036: 36 0.189465 0.286882 2.00000000 :BAN00037: 37 0.238500 0.315336 1.92237724 :BAN00038: 38 0.238500 0.315772 1.89219369 :BAN00039: 39 0.268244 0.406301 0.10464477 :BAN00040: 40 0.268440 0.429864 0.08078430 :BAN00041: 41 0.351668 0.512956 0.00000000 :BAN00042: 42 0.351668 0.516384 0.00000000 :BAN00043: 43 0.515080 0.681189 0.00000000 :BAN00044: 44 0.538916 0.751356 0.00000000 :BAN00045: 45 0.615261 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.214282 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.740033 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985408598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492498879 Ry :2S 001: 2S -59.416077104 Ry :2PP001: 2P* -51.118352810 Ry :2P 001: 2P -50.200924595 Ry :3S 001: 3S -6.085428636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.406 0.000 0.000 426.406 :1S 002: 1S -860.325463904 Ry :2S 002: 2S -108.457590364 Ry :2PP002: 2P* -96.814180580 Ry :2P 002: 2P -94.126891136 Ry :3S 002: 3S -13.214185587 Ry :3PP002: 3P* -9.303126393 Ry :3P 002: 3P -8.934065715 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.648 0.000 0.000 58.648 :1S 003: 1S -75.265962068 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839405 0.000000 14883.121809 14888.961214 :RTO002: 2 39.080232 0.000000 34991.585293 35030.665525 :RTO003: 3 50.243450 0.000000 823.004803 873.248253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477372 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000505 :DIS : CHARGE DISTANCE ( 0.0003344 for atom 1 spin 1) 0.0001972 :BIG check (qbig,qrms,qtot) 0.111D-03 0.162D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000530 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001091 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.1123 Expected 0.0774 Next 0.0550 All 1.1560 :INFO : Bounds 0.483D-01 0.200D+00 0.182D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 1.112 PRED 0.077 NEXT 0.055 :INFO : DMIXM and Projections 0.483D-01 0.550D-01 :DIRP : |BROYD|= 0.785D-04 |PRATT|= 0.466D-04 ANGLE= 108.6 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.264D-03 ANGLE= 140.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892629 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.076 0.000 0.000 -118.076 partial forces :FOR003: 3.ATOM 97.755 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.755000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19995 *10**21 V / m**2 V20 TOT/SRF= 0.17316 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09998 0.00000 0.00000 -0.09998 0.00000 0.00000 0.00000 -0.09998 0.00000 0.00000 -0.09998 0.00000 0.00000 0.00000 0.19995 0.00000 0.00000 0.19995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74290 *10**21 V / m**2 V20 TOT/SRF= -1.50939 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87145 0.00000 0.00000 0.87145 0.00000 0.00000 0.00000 0.87145 0.00000 0.00000 0.87145 0.00000 0.00000 0.00000 -1.74290 0.00000 0.00000 -1.74290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51117 *10**21 V / m**2 V20 TOT/SRF= -0.44269 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 -0.51117 0.00000 0.00000 -0.51117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.667 0.000 0.000 -544.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.360 0.000 0.000 -156.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274643E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274643E-01 :DEN : DENSITY INTEGRALS = -6269.140479 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39352 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971177 -3.5971177 -3.5919145 -3.5919145 -3.5869410 :EIG00006: -3.5858064 -3.4738145 -3.4735334 -2.2206837 -2.2205688 :EIG00011: -2.2199746 -2.2199533 -2.2199326 -2.2199326 -2.2198423 :EIG00016: -2.2198423 -2.2189476 -2.2189095 -1.4116147 -1.4116147 :EIG00021: -1.4103888 -1.4100273 -1.4100273 -1.4087457 -0.5270566 :EIG00026: -0.4353807 -0.0143362 0.0531662 0.0977828 0.0977828 :EIG00031: 0.1387086 0.1765631 0.1765631 0.2459250 0.2478712 :EIG00036: 0.2868730 0.3135311 0.3135311 0.3299656 0.4281246 :EIG00041: 0.4752859 0.5163828 0.5163828 0.6300732 0.6611376 :EIG00046: 0.7265683 0.7983271 0.7983271 0.8242847 0.9734841 :EIG00051: 1.0542343 1.1097831 1.1259336 1.1259336 1.1567307 :EIG00056: 1.1567307 1.2010101 1.2391370 1.2898766 1.4046650 :EIG00061: 1.4046650 1.4630310 1.4630310 1.4714335 1.5007338 :EIG00066: 1.5787766 1.5993789 1.6442115 1.6442115 1.7027807 :EIG00071: 1.7306005 1.8856472 1.9289778 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083809 0.136461 2.00000000 :BAN00031: 31 0.107363 0.179199 2.00000000 :BAN00032: 32 0.126199 0.179199 2.00000000 :BAN00033: 33 0.158827 0.212162 2.00000000 :BAN00034: 34 0.182568 0.247186 2.00000000 :BAN00035: 35 0.188233 0.284117 2.00000000 :BAN00036: 36 0.189461 0.286879 2.00000000 :BAN00037: 37 0.238496 0.315332 1.92237847 :BAN00038: 38 0.238496 0.315768 1.89219240 :BAN00039: 39 0.268238 0.406300 0.10463957 :BAN00040: 40 0.268434 0.429865 0.08077650 :BAN00041: 41 0.351665 0.512955 0.00000000 :BAN00042: 42 0.351665 0.516383 0.00000000 :BAN00043: 43 0.515082 0.681193 0.00000000 :BAN00044: 44 0.538920 0.751356 0.00000000 :BAN00045: 45 0.615261 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3384 1.2588 1.2021 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.212849 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739841 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489925 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985411149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492492155 Ry :2S 001: 2S -59.416074839 Ry :2PP001: 2P* -51.118349924 Ry :2P 001: 2P -50.200921765 Ry :3S 001: 3S -6.085432422 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.515 0.000 0.000 426.515 :1S 002: 1S -860.325458220 Ry :2S 002: 2S -108.457585253 Ry :2PP002: 2P* -96.814175364 Ry :2P 002: 2P -94.126885934 Ry :3S 002: 3S -13.214181758 Ry :3PP002: 3P* -9.303122582 Ry :3P 002: 3P -8.934061930 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.640 0.000 0.000 58.640 :1S 003: 1S -75.265959665 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839447 0.000000 14883.121832 14888.961279 :RTO002: 2 39.080173 0.000000 34991.585160 35030.665333 :RTO003: 3 50.243416 0.000000 823.004781 873.248197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477231 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0003663 for atom 1 spin 1) 0.0002152 :BIG check (qbig,qrms,qtot) 0.122D-03 0.177D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000562 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001171 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0675 Expected 0.0550 Next 0.0518 All 1.0735 :INFO : Bounds 0.450D-01 0.200D+00 0.193D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 4.060 RED 1.067 PRED 0.055 NEXT 0.052 :INFO : DMIXM and Projections 0.450D-01 0.518D-01 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.464D-04 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.264D-03 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.152 0.000 0.000 -118.152 partial forces :FOR003: 3.ATOM 97.720 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.152 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.152000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.720000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20001 *10**21 V / m**2 V20 TOT/SRF= 0.17321 -0.01913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10000 0.00000 0.00000 -0.10000 0.00000 0.00000 0.00000 -0.10000 0.00000 0.00000 -0.10000 0.00000 0.00000 0.00000 0.20001 0.00000 0.00000 0.20001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74305 *10**21 V / m**2 V20 TOT/SRF= -1.50953 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87153 0.00000 0.00000 0.87153 0.00000 0.00000 0.00000 0.87153 0.00000 0.00000 0.87153 0.00000 0.00000 0.00000 -1.74305 0.00000 0.00000 -1.74305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51120 *10**21 V / m**2 V20 TOT/SRF= -0.44271 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51120 0.00000 0.00000 -0.51120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.755 0.000 0.000 -544.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.343 0.000 0.000 -156.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901935E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901935E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274656E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274656E-01 :DEN : DENSITY INTEGRALS = -6269.140473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41204 -0.39352 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971195 -3.5971195 -3.5919162 -3.5919162 -3.5869436 :EIG00006: -3.5858091 -3.4738126 -3.4735315 -2.2206836 -2.2205687 :EIG00011: -2.2199746 -2.2199532 -2.2199324 -2.2199324 -2.2198421 :EIG00016: -2.2198421 -2.2189474 -2.2189092 -1.4116128 -1.4116128 :EIG00021: -1.4103868 -1.4100254 -1.4100254 -1.4087438 -0.5270576 :EIG00026: -0.4353811 -0.0143363 0.0531648 0.0977808 0.0977808 :EIG00031: 0.1387065 0.1765614 0.1765614 0.2459227 0.2478700 :EIG00036: 0.2868711 0.3135292 0.3135292 0.3299638 0.4281248 :EIG00041: 0.4752867 0.5163821 0.5163821 0.6300721 0.6611372 :EIG00046: 0.7265678 0.7983277 0.7983277 0.8242846 0.9734859 :EIG00051: 1.0542350 1.1097840 1.1259323 1.1259323 1.1567314 :EIG00056: 1.1567314 1.2010102 1.2391365 1.2898781 1.4046654 :EIG00061: 1.4046654 1.4630306 1.4630306 1.4714342 1.5007319 :EIG00066: 1.5787768 1.5993778 1.6442128 1.6442128 1.7027816 :EIG00071: 1.7306010 1.8856470 1.9289777 1.9375127 1.9375127 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083808 0.136460 2.00000000 :BAN00031: 31 0.107361 0.179199 2.00000000 :BAN00032: 32 0.126197 0.179199 2.00000000 :BAN00033: 33 0.158825 0.212159 2.00000000 :BAN00034: 34 0.182566 0.247184 2.00000000 :BAN00035: 35 0.188231 0.284116 2.00000000 :BAN00036: 36 0.189459 0.286877 2.00000000 :BAN00037: 37 0.238494 0.315330 1.92238586 :BAN00038: 38 0.238494 0.315766 1.89220173 :BAN00039: 39 0.268236 0.406299 0.10464489 :BAN00040: 40 0.268432 0.429865 0.08077880 :BAN00041: 41 0.351663 0.512954 0.00000000 :BAN00042: 42 0.351663 0.516382 0.00000000 :BAN00043: 43 0.515082 0.681195 0.00000000 :BAN00044: 44 0.538922 0.751355 0.00000000 :BAN00045: 45 0.615261 0.784050 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3384 1.2588 1.2021 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.212487 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739820 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985441857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492490709 Ry :2S 001: 2S -59.416074550 Ry :2PP001: 2P* -51.118349461 Ry :2P 001: 2P -50.200921319 Ry :3S 001: 3S -6.085434367 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.565 0.000 0.000 426.565 :1S 002: 1S -860.325457991 Ry :2S 002: 2S -108.457585075 Ry :2PP002: 2P* -96.814175178 Ry :2P 002: 2P -94.126885749 Ry :3S 002: 3S -13.214181578 Ry :3PP002: 3P* -9.303122404 Ry :3P 002: 3P -8.934061751 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.637 0.000 0.000 58.637 :1S 003: 1S -75.265957078 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839466 0.000000 14883.121839 14888.961306 :RTO002: 2 39.080165 0.000000 34991.585137 35030.665303 :RTO003: 3 50.243387 0.000000 823.004772 873.248159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000601 :DIS : CHARGE DISTANCE ( 0.0003796 for atom 1 spin 1) 0.0002225 :BIG check (qbig,qrms,qtot) 0.127D-03 0.182D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000577 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001202 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 1.0262 Expected 0.0518 Next 0.0431 All 1.0260 :INFO : Bounds 0.438D-01 0.200D+00 0.232D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 4.082 RED 1.026 PRED 0.052 NEXT 0.043 :INFO : DMIXM and Projections 0.438D-01 0.431D-01 :DIRP : |BROYD|= 0.841D-04 |PRATT|= 0.466D-04 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.286D-03 |PRATT|= 0.264D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.190 0.000 0.000 -118.190 partial forces :FOR003: 3.ATOM 97.706 0.000 0.000 -97.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.190 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.706000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19939 *10**21 V / m**2 V20 TOT/SRF= 0.17268 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09970 0.00000 0.00000 -0.09970 0.00000 0.00000 0.00000 -0.09970 0.00000 0.00000 -0.09970 0.00000 0.00000 0.00000 0.19939 0.00000 0.00000 0.19939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74268 *10**21 V / m**2 V20 TOT/SRF= -1.50920 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87134 0.00000 0.00000 0.87134 0.00000 0.00000 0.00000 0.87134 0.00000 0.00000 0.87134 0.00000 0.00000 0.00000 -1.74268 0.00000 0.00000 -1.74268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.682 0.000 0.000 -544.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.358 0.000 0.000 -156.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274606E-01 :DEN : DENSITY INTEGRALS = -6269.140791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971162 -3.5971162 -3.5919129 -3.5919129 -3.5869378 :EIG00006: -3.5858033 -3.4738167 -3.4735355 -2.2206809 -2.2205660 :EIG00011: -2.2199719 -2.2199505 -2.2199296 -2.2199296 -2.2198393 :EIG00016: -2.2198393 -2.2189446 -2.2189064 -1.4116169 -1.4116169 :EIG00021: -1.4103908 -1.4100295 -1.4100295 -1.4087478 -0.5270552 :EIG00026: -0.4353799 -0.0143351 0.0531682 0.0977847 0.0977847 :EIG00031: 0.1387106 0.1765648 0.1765648 0.2459270 0.2478724 :EIG00036: 0.2868748 0.3135332 0.3135332 0.3299670 0.4281254 :EIG00041: 0.4752851 0.5163837 0.5163837 0.6300743 0.6611375 :EIG00046: 0.7265681 0.7983273 0.7983273 0.8242849 0.9734809 :EIG00051: 1.0542340 1.1097831 1.1259351 1.1259351 1.1567303 :EIG00056: 1.1567303 1.2010100 1.2391373 1.2898770 1.4046654 :EIG00061: 1.4046654 1.4630313 1.4630313 1.4714320 1.5007359 :EIG00066: 1.5787769 1.5993798 1.6442104 1.6442104 1.7027788 :EIG00071: 1.7306008 1.8856474 1.9289783 1.9375124 1.9375124 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136462 2.00000000 :BAN00031: 31 0.107364 0.179201 2.00000000 :BAN00032: 32 0.126201 0.179201 2.00000000 :BAN00033: 33 0.158828 0.212164 2.00000000 :BAN00034: 34 0.182570 0.247188 2.00000000 :BAN00035: 35 0.188236 0.284118 2.00000000 :BAN00036: 36 0.189463 0.286881 2.00000000 :BAN00037: 37 0.238498 0.315334 1.92237979 :BAN00038: 38 0.238498 0.315770 1.89219529 :BAN00039: 39 0.268241 0.406301 0.10464459 :BAN00040: 40 0.268437 0.429866 0.08078033 :BAN00041: 41 0.351667 0.512956 0.00000000 :BAN00042: 42 0.351667 0.516384 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538919 0.751357 0.00000000 :BAN00045: 45 0.615262 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.213376 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739708 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489931 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985315017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492488526 Ry :2S 001: 2S -59.416072890 Ry :2PP001: 2P* -51.118347781 Ry :2P 001: 2P -50.200919639 Ry :3S 001: 3S -6.085430420 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.532 0.000 0.000 426.532 :1S 002: 1S -860.325451463 Ry :2S 002: 2S -108.457579282 Ry :2PP002: 2P* -96.814169227 Ry :2P 002: 2P -94.126879819 Ry :3S 002: 3S -13.214178643 Ry :3PP002: 3P* -9.303119498 Ry :3P 002: 3P -8.934058902 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265962245 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839430 0.000000 14883.121663 14888.961093 :RTO002: 2 39.080166 0.000000 34991.585039 35030.665205 :RTO003: 3 50.243447 0.000000 823.004802 873.248249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0003550 for atom 1 spin 1) 0.0002083 :BIG check (qbig,qrms,qtot) 0.118D-03 0.171D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000544 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001131 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9424 Expected 0.0431 Next 0.0474 All 0.9411 :INFO : Bounds 0.466D-01 0.200D+00 0.211D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 0.942 PRED 0.043 NEXT 0.047 :INFO : DMIXM and Projections 0.466D-01 0.474D-01 :DIRP : |BROYD|= 0.954D-05 |PRATT|= 0.470D-04 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.244D-04 |PRATT|= 0.264D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.150 0.000 0.000 -118.150 partial forces :FOR003: 3.ATOM 97.719 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.150 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.150000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.719000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19932 *10**21 V / m**2 V20 TOT/SRF= 0.17262 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09966 0.00000 0.00000 -0.09966 0.00000 0.00000 0.00000 -0.09966 0.00000 0.00000 -0.09966 0.00000 0.00000 0.00000 0.19932 0.00000 0.00000 0.19932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74264 *10**21 V / m**2 V20 TOT/SRF= -1.50917 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87132 0.00000 0.00000 0.87132 0.00000 0.00000 0.00000 0.87132 0.00000 0.00000 0.87132 0.00000 0.00000 0.00000 -1.74264 0.00000 0.00000 -1.74264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.683 0.000 0.000 -544.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.358 0.000 0.000 -156.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274601E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274601E-01 :DEN : DENSITY INTEGRALS = -6269.140779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971163 -3.5971163 -3.5919131 -3.5919131 -3.5869379 :EIG00006: -3.5858034 -3.4738169 -3.4735358 -2.2206810 -2.2205660 :EIG00011: -2.2199719 -2.2199505 -2.2199295 -2.2199295 -2.2198393 :EIG00016: -2.2198393 -2.2189445 -2.2189063 -1.4116171 -1.4116171 :EIG00021: -1.4103910 -1.4100297 -1.4100297 -1.4087480 -0.5270550 :EIG00026: -0.4353798 -0.0143350 0.0531683 0.0977848 0.0977848 :EIG00031: 0.1387107 0.1765649 0.1765649 0.2459269 0.2478723 :EIG00036: 0.2868747 0.3135333 0.3135333 0.3299669 0.4281255 :EIG00041: 0.4752850 0.5163836 0.5163836 0.6300743 0.6611374 :EIG00046: 0.7265680 0.7983273 0.7983273 0.8242850 0.9734805 :EIG00051: 1.0542340 1.1097830 1.1259353 1.1259353 1.1567302 :EIG00056: 1.1567302 1.2010099 1.2391374 1.2898771 1.4046654 :EIG00061: 1.4046654 1.4630313 1.4630313 1.4714317 1.5007361 :EIG00066: 1.5787769 1.5993799 1.6442102 1.6442102 1.7027784 :EIG00071: 1.7306009 1.8856474 1.9289784 1.9375125 1.9375125 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136462 2.00000000 :BAN00031: 31 0.107365 0.179201 2.00000000 :BAN00032: 32 0.126201 0.179201 2.00000000 :BAN00033: 33 0.158828 0.212164 2.00000000 :BAN00034: 34 0.182571 0.247188 2.00000000 :BAN00035: 35 0.188236 0.284118 2.00000000 :BAN00036: 36 0.189463 0.286881 2.00000000 :BAN00037: 37 0.238498 0.315334 1.92237967 :BAN00038: 38 0.238498 0.315771 1.89219519 :BAN00039: 39 0.268241 0.406301 0.10464481 :BAN00040: 40 0.268437 0.429866 0.08078034 :BAN00041: 41 0.351667 0.512956 0.00000000 :BAN00042: 42 0.351667 0.516384 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538919 0.751357 0.00000000 :BAN00045: 45 0.615262 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.213406 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739686 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985318407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492488786 Ry :2S 001: 2S -59.416073363 Ry :2PP001: 2P* -51.118348235 Ry :2P 001: 2P -50.200920095 Ry :3S 001: 3S -6.085430593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.534 0.000 0.000 426.534 :1S 002: 1S -860.325451448 Ry :2S 002: 2S -108.457579243 Ry :2PP002: 2P* -96.814169190 Ry :2P 002: 2P -94.126879781 Ry :3S 002: 3S -13.214178633 Ry :3PP002: 3P* -9.303119488 Ry :3P 002: 3P -8.934058893 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265962479 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839427 0.000000 14883.121639 14888.961066 :RTO002: 2 39.080166 0.000000 34991.585033 35030.665199 :RTO003: 3 50.243450 0.000000 823.004805 873.248255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002180 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0003551 for atom 1 spin 1) 0.0002081 :BIG check (qbig,qrms,qtot) 0.118D-03 0.171D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000542 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001129 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9972 Expected 0.0474 Next 0.0468 All 0.9979 :INFO : Bounds 0.467D-01 0.200D+00 0.214D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.997 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.467D-01 0.468D-01 :DIRP : |BROYD|= 0.363D-05 |PRATT|= 0.471D-04 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.134D-04 |PRATT|= 0.264D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.149 0.000 0.000 -118.149 partial forces :FOR003: 3.ATOM 97.719 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.149 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.719000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19928 *10**21 V / m**2 V20 TOT/SRF= 0.17258 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09964 0.00000 0.00000 -0.09964 0.00000 0.00000 0.00000 -0.09964 0.00000 0.00000 -0.09964 0.00000 0.00000 0.00000 0.19928 0.00000 0.00000 0.19928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74266 *10**21 V / m**2 V20 TOT/SRF= -1.50919 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87133 0.00000 0.00000 0.87133 0.00000 0.00000 0.00000 0.87133 0.00000 0.00000 0.87133 0.00000 0.00000 0.00000 -1.74266 0.00000 0.00000 -1.74266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.690 0.000 0.000 -544.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.357 0.000 0.000 -156.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274600E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274600E-01 :DEN : DENSITY INTEGRALS = -6269.140857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971161 -3.5971161 -3.5919128 -3.5919128 -3.5869373 :EIG00006: -3.5858027 -3.4738167 -3.4735356 -2.2206803 -2.2205654 :EIG00011: -2.2199713 -2.2199499 -2.2199289 -2.2199289 -2.2198387 :EIG00016: -2.2198387 -2.2189439 -2.2189057 -1.4116170 -1.4116170 :EIG00021: -1.4103909 -1.4100296 -1.4100296 -1.4087478 -0.5270552 :EIG00026: -0.4353798 -0.0143350 0.0531682 0.0977849 0.0977849 :EIG00031: 0.1387106 0.1765649 0.1765649 0.2459273 0.2478727 :EIG00036: 0.2868748 0.3135334 0.3135334 0.3299670 0.4281255 :EIG00041: 0.4752850 0.5163838 0.5163838 0.6300743 0.6611375 :EIG00046: 0.7265681 0.7983273 0.7983273 0.8242849 0.9734805 :EIG00051: 1.0542340 1.1097831 1.1259352 1.1259352 1.1567303 :EIG00056: 1.1567303 1.2010100 1.2391374 1.2898773 1.4046655 :EIG00061: 1.4046655 1.4630313 1.4630313 1.4714318 1.5007359 :EIG00066: 1.5787769 1.5993798 1.6442102 1.6442102 1.7027785 :EIG00071: 1.7306009 1.8856473 1.9289784 1.9375124 1.9375124 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136462 2.00000000 :BAN00031: 31 0.107365 0.179201 2.00000000 :BAN00032: 32 0.126201 0.179201 2.00000000 :BAN00033: 33 0.158828 0.212164 2.00000000 :BAN00034: 34 0.182571 0.247189 2.00000000 :BAN00035: 35 0.188236 0.284119 2.00000000 :BAN00036: 36 0.189463 0.286881 2.00000000 :BAN00037: 37 0.238498 0.315334 1.92237952 :BAN00038: 38 0.238498 0.315771 1.89219525 :BAN00039: 39 0.268241 0.406302 0.10464460 :BAN00040: 40 0.268437 0.429867 0.08078063 :BAN00041: 41 0.351667 0.512956 0.00000000 :BAN00042: 42 0.351667 0.516384 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538919 0.751357 0.00000000 :BAN00045: 45 0.615262 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.213533 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739680 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000000 :SUM : SUM OF EIGENVALUES = -115.985297888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492487822 Ry :2S 001: 2S -59.416072376 Ry :2PP001: 2P* -51.118347241 Ry :2P 001: 2P -50.200919101 Ry :3S 001: 3S -6.085430184 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.537 0.000 0.000 426.537 :1S 002: 1S -860.325449944 Ry :2S 002: 2S -108.457577974 Ry :2PP002: 2P* -96.814167877 Ry :2P 002: 2P -94.126878474 Ry :3S 002: 3S -13.214177973 Ry :3PP002: 3P* -9.303118835 Ry :3P 002: 3P -8.934058252 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265962369 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839430 0.000000 14883.121638 14888.961067 :RTO002: 2 39.080163 0.000000 34991.585017 35030.665180 :RTO003: 3 50.243448 0.000000 823.004806 873.248254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0003544 for atom 1 spin 1) 0.0002078 :BIG check (qbig,qrms,qtot) 0.118D-03 0.171D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000543 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001126 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.9998 Expected 0.0468 Next 0.0466 All 0.9979 :INFO : Bounds 0.468D-01 0.200D+00 0.214D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 1.000 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.468D-01 0.466D-01 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.475D-04 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.618D-04 |PRATT|= 0.264D-03 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.153 0.000 0.000 -118.153 partial forces :FOR003: 3.ATOM 97.718 0.000 0.000 -97.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.153 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.718000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.19927 *10**21 V / m**2 V20 TOT/SRF= 0.17257 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09964 0.00000 0.00000 -0.09964 0.00000 0.00000 0.00000 -0.09964 0.00000 0.00000 -0.09964 0.00000 0.00000 0.00000 0.19927 0.00000 0.00000 0.19927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74287 *10**21 V / m**2 V20 TOT/SRF= -1.50937 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87143 0.00000 0.00000 0.87143 0.00000 0.00000 0.00000 0.87143 0.00000 0.00000 0.87143 0.00000 0.00000 0.00000 -1.74287 0.00000 0.00000 -1.74287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51111 *10**21 V / m**2 V20 TOT/SRF= -0.44263 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51111 0.00000 0.00000 -0.51111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.661 0.000 0.000 -544.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.363 0.000 0.000 -156.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274615E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274615E-01 :DEN : DENSITY INTEGRALS = -6269.140912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41204 -0.39353 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971152 -3.5971152 -3.5919119 -3.5919119 -3.5869355 :EIG00006: -3.5858009 -3.4738174 -3.4735363 -2.2206801 -2.2205651 :EIG00011: -2.2199710 -2.2199497 -2.2199286 -2.2199286 -2.2198384 :EIG00016: -2.2198384 -2.2189436 -2.2189054 -1.4116177 -1.4116177 :EIG00021: -1.4103915 -1.4100303 -1.4100303 -1.4087485 -0.5270548 :EIG00026: -0.4353796 -0.0143348 0.0531688 0.0977859 0.0977859 :EIG00031: 0.1387115 0.1765657 0.1765657 0.2459286 0.2478736 :EIG00036: 0.2868758 0.3135345 0.3135345 0.3299678 0.4281255 :EIG00041: 0.4752851 0.5163843 0.5163843 0.6300747 0.6611380 :EIG00046: 0.7265682 0.7983271 0.7983271 0.8242852 0.9734810 :EIG00051: 1.0542339 1.1097830 1.1259356 1.1259356 1.1567302 :EIG00056: 1.1567302 1.2010098 1.2391374 1.2898763 1.4046652 :EIG00061: 1.4046652 1.4630313 1.4630313 1.4714319 1.5007366 :EIG00066: 1.5787769 1.5993801 1.6442100 1.6442100 1.7027788 :EIG00071: 1.7306007 1.8856475 1.9289782 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136462 2.00000000 :BAN00031: 31 0.107365 0.179201 2.00000000 :BAN00032: 32 0.126202 0.179201 2.00000000 :BAN00033: 33 0.158829 0.212165 2.00000000 :BAN00034: 34 0.182572 0.247190 2.00000000 :BAN00035: 35 0.188237 0.284119 2.00000000 :BAN00036: 36 0.189464 0.286882 2.00000000 :BAN00037: 37 0.238500 0.315335 1.92237860 :BAN00038: 38 0.238500 0.315772 1.89219467 :BAN00039: 39 0.268242 0.406302 0.10464500 :BAN00040: 40 0.268439 0.429867 0.08078173 :BAN00041: 41 0.351668 0.512957 0.00000000 :BAN00042: 42 0.351668 0.516384 0.00000000 :BAN00043: 43 0.515082 0.681191 0.00000000 :BAN00044: 44 0.538919 0.751357 0.00000000 :BAN00045: 45 0.615262 0.784052 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3183 0.0000 1.3383 1.2588 1.2021 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.213817 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739674 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254806 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489939 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985267957 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492488107 Ry :2S 001: 2S -59.416072049 Ry :2PP001: 2P* -51.118347000 Ry :2P 001: 2P -50.200918853 Ry :3S 001: 3S -6.085428975 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.518 0.000 0.000 426.518 :1S 002: 1S -860.325449063 Ry :2S 002: 2S -108.457577228 Ry :2PP002: 2P* -96.814167102 Ry :2P 002: 2P -94.126877703 Ry :3S 002: 3S -13.214177660 Ry :3PP002: 3P* -9.303118527 Ry :3P 002: 3P -8.934057953 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.641 0.000 0.000 58.641 :1S 003: 1S -75.265963028 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839421 0.000000 14883.121720 14888.961141 :RTO002: 2 39.080163 0.000000 34991.584997 35030.665160 :RTO003: 3 50.243458 0.000000 823.004803 873.248261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477286 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000505 :DIS : CHARGE DISTANCE ( 0.0003468 for atom 1 spin 1) 0.0002040 :BIG check (qbig,qrms,qtot) 0.116D-03 0.168D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000534 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001108 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.9834 Expected 0.0466 Next 0.2090 All 0.9836 :INFO : Bounds 0.475D-01 0.200D+00 0.479D+00 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.711 RED 0.983 PRED 0.047 NEXT 0.209 :INFO : DMIXM and Projections 0.475D-01 0.209D+00 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.541D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.381D-02 |PRATT|= 0.265D-03 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.143 0.000 0.000 -118.143 partial forces :FOR003: 3.ATOM 97.722 0.000 0.000 -97.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.722000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19436 *10**21 V / m**2 V20 TOT/SRF= 0.16832 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09718 0.00000 0.00000 -0.09718 0.00000 0.00000 0.00000 -0.09718 0.00000 0.00000 -0.09718 0.00000 0.00000 0.00000 0.19436 0.00000 0.00000 0.19436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74359 *10**21 V / m**2 V20 TOT/SRF= -1.51000 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87180 0.00000 0.00000 0.87180 0.00000 0.00000 0.00000 0.87180 0.00000 0.00000 0.87180 0.00000 0.00000 0.00000 -1.74359 0.00000 0.00000 -1.74359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44260 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.089 0.000 0.000 -543.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.710 0.000 0.000 -156.710 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274536E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274536E-01 :DEN : DENSITY INTEGRALS = -6269.141820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41196 -0.39354 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970791 -3.5970791 -3.5918759 -3.5918759 -3.5868469 :EIG00006: -3.5857124 -3.4738566 -3.4735755 -2.2206816 -2.2205666 :EIG00011: -2.2199724 -2.2199511 -2.2199307 -2.2199307 -2.2198404 :EIG00016: -2.2198404 -2.2189461 -2.2189079 -1.4116574 -1.4116574 :EIG00021: -1.4104290 -1.4100699 -1.4100699 -1.4087859 -0.5270351 :EIG00026: -0.4353742 -0.0143284 0.0532004 0.0978373 0.0978373 :EIG00031: 0.1387538 0.1766055 0.1766055 0.2459943 0.2479131 :EIG00036: 0.2869153 0.3135873 0.3135873 0.3300004 0.4281222 :EIG00041: 0.4752699 0.5164018 0.5164018 0.6300959 0.6611518 :EIG00046: 0.7265772 0.7983121 0.7983121 0.8242894 0.9734527 :EIG00051: 1.0542199 1.1097668 1.1259657 1.1259657 1.1567146 :EIG00056: 1.1567146 1.2010007 1.2391435 1.2898392 1.4046536 :EIG00061: 1.4046536 1.4630379 1.4630379 1.4714183 1.5007814 :EIG00066: 1.5787707 1.5994043 1.6441836 1.6441836 1.7027633 :EIG00071: 1.7305915 1.8856547 1.9289756 1.9375034 1.9375034 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136482 2.00000000 :BAN00031: 31 0.107409 0.179211 2.00000000 :BAN00032: 32 0.126247 0.179211 2.00000000 :BAN00033: 33 0.158862 0.212216 2.00000000 :BAN00034: 34 0.182631 0.247257 2.00000000 :BAN00035: 35 0.188299 0.284158 2.00000000 :BAN00036: 36 0.189521 0.286921 2.00000000 :BAN00037: 37 0.238559 0.315389 1.92232569 :BAN00038: 38 0.238559 0.315825 1.89216001 :BAN00039: 39 0.268313 0.406324 0.10467199 :BAN00040: 40 0.268509 0.429868 0.08084231 :BAN00041: 41 0.351709 0.512973 0.00000000 :BAN00042: 42 0.351709 0.516402 0.00000000 :BAN00043: 43 0.515071 0.681161 0.00000000 :BAN00044: 44 0.538888 0.751364 0.00000000 :BAN00045: 45 0.615264 0.784071 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3382 1.2588 1.2022 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231011 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739272 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490212 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984280659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8307815074 = 26.1217454055 sum_i Sigma_oo(i)*n(i)/2= 81.5922258847 *n/2= 81.5959129132 :EORB -0.700461458384 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521314 Ry :2S 001: 2S -59.416077677 Ry :2PP001: 2P* -51.118356819 Ry :2P 001: 2P -50.200928288 Ry :3S 001: 3S -6.085377635 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.586 0.000 0.000 425.586 :1S 002: 1S -860.325433682 Ry :2S 002: 2S -108.457564489 Ry :2PP002: 2P* -96.814153686 Ry :2P 002: 2P -94.126864380 Ry :3S 002: 3S -13.214179009 Ry :3PP002: 3P* -9.303120019 Ry :3P 002: 3P -8.934059727 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.731 0.000 0.000 58.731 :1S 003: 1S -75.266003794 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838901 0.000000 14883.122752 14888.961653 :RTO002: 2 39.080457 0.000000 34991.584617 35030.665074 :RTO003: 3 50.244018 0.000000 823.004964 873.248981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0000570 for atom 1 spin 1) 0.0000440 :BIG check (qbig,qrms,qtot) 0.190D-04 0.326D-04 0.440D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00394 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000199 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.3244 Expected 0.2090 Next 0.9850 All 0.1942 :INFO : Bounds 0.951D-01 0.200D+00 0.102D+00 0.951D-01 :DIRM : MEMORY 8/8 RESCALE 4.418 RED 0.324 PRED 0.209 NEXT 0.985 :INFO : DMIXM and Projections 0.951D-01 0.985D+00 :DIRP : |BROYD|= 0.801D-04 |PRATT|= 0.428D-04 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.157D-03 |PRATT|= 0.103D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.503 0.000 0.000 -117.503 partial forces :FOR003: 3.ATOM 97.979 0.000 0.000 -97.979 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.503 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.979 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.979000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19463 *10**21 V / m**2 V20 TOT/SRF= 0.16856 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09732 0.00000 0.00000 -0.09732 0.00000 0.00000 0.00000 -0.09732 0.00000 0.00000 -0.09732 0.00000 0.00000 0.00000 0.19463 0.00000 0.00000 0.19463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74429 *10**21 V / m**2 V20 TOT/SRF= -1.51060 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87215 0.00000 0.00000 0.87215 0.00000 0.00000 0.00000 0.87215 0.00000 0.00000 0.87215 0.00000 0.00000 0.00000 -1.74429 0.00000 0.00000 -1.74429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51120 *10**21 V / m**2 V20 TOT/SRF= -0.44271 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51120 0.00000 0.00000 -0.51120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.190 0.000 0.000 -543.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.684 0.000 0.000 -156.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274591E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274591E-01 :DEN : DENSITY INTEGRALS = -6269.141367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41196 -0.39353 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970803 -3.5970803 -3.5918771 -3.5918771 -3.5868493 :EIG00006: -3.5857147 -3.4738535 -3.4735724 -2.2206885 -2.2205736 :EIG00011: -2.2199793 -2.2199580 -2.2199371 -2.2199371 -2.2198469 :EIG00016: -2.2198469 -2.2189524 -2.2189142 -1.4116544 -1.4116544 :EIG00021: -1.4104258 -1.4100670 -1.4100670 -1.4087827 -0.5270369 :EIG00026: -0.4353760 -0.0143281 0.0531996 0.0978352 0.0978352 :EIG00031: 0.1387525 0.1766034 0.1766034 0.2459919 0.2479121 :EIG00036: 0.2869142 0.3135856 0.3135856 0.3299992 0.4281221 :EIG00041: 0.4752712 0.5164002 0.5164002 0.6300948 0.6611519 :EIG00046: 0.7265758 0.7983130 0.7983130 0.8242897 0.9734576 :EIG00051: 1.0542213 1.1097678 1.1259645 1.1259645 1.1567156 :EIG00056: 1.1567156 1.2010003 1.2391422 1.2898396 1.4046536 :EIG00061: 1.4046536 1.4630373 1.4630373 1.4714199 1.5007802 :EIG00066: 1.5787713 1.5994032 1.6441859 1.6441859 1.7027659 :EIG00071: 1.7305923 1.8856556 1.9289751 1.9375041 1.9375041 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136480 2.00000000 :BAN00031: 31 0.107408 0.179211 2.00000000 :BAN00032: 32 0.126245 0.179211 2.00000000 :BAN00033: 33 0.158860 0.212214 2.00000000 :BAN00034: 34 0.182629 0.247255 2.00000000 :BAN00035: 35 0.188297 0.284156 2.00000000 :BAN00036: 36 0.189519 0.286920 2.00000000 :BAN00037: 37 0.238557 0.315387 1.92232690 :BAN00038: 38 0.238557 0.315823 1.89216092 :BAN00039: 39 0.268311 0.406323 0.10467139 :BAN00040: 40 0.268507 0.429868 0.08084079 :BAN00041: 41 0.351707 0.512971 0.00000000 :BAN00042: 42 0.351707 0.516400 0.00000000 :BAN00043: 43 0.515072 0.681164 0.00000000 :BAN00044: 44 0.538891 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784070 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.312329 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748714 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490862 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984703239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518234 Ry :2S 001: 2S -59.416077018 Ry :2PP001: 2P* -51.118355839 Ry :2P 001: 2P -50.200927337 Ry :3S 001: 3S -6.085379218 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.638 0.000 0.000 425.638 :1S 002: 1S -860.325446777 Ry :2S 002: 2S -108.457575881 Ry :2PP002: 2P* -96.814165393 Ry :2P 002: 2P -94.126876045 Ry :3S 002: 3S -13.214185999 Ry :3PP002: 3P* -9.303126957 Ry :3P 002: 3P -8.934066577 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.728 0.000 0.000 58.728 :1S 003: 1S -75.265999111 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838407 0.000000 14883.122846 14888.961253 :RTO002: 2 39.080857 0.000000 34991.584703 35030.665560 :RTO003: 3 50.244067 0.000000 823.004935 873.249002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0002127 for atom 1 spin 1) 0.0001027 :BIG check (qbig,qrms,qtot) 0.709D-04 0.911D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001196 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 4.5626 Expected 0.9850 Next 0.1760 All 5.5402 :INFO : Bounds 0.475D-01 0.200D+00 0.568D+00 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.456 RED 4.563 PRED 0.985 NEXT 0.176 :INFO : DMIXM and Projections 0.475D-01 0.176D+00 :DIRP : |BROYD|= 0.557D-04 |PRATT|= 0.510D-04 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.285D-03 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.552 0.000 0.000 -117.552 partial forces :FOR003: 3.ATOM 97.956 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.552 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.552000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.956000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19471 *10**21 V / m**2 V20 TOT/SRF= 0.16863 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09736 0.00000 0.00000 -0.09736 0.00000 0.00000 0.00000 -0.09736 0.00000 0.00000 -0.09736 0.00000 0.00000 0.00000 0.19471 0.00000 0.00000 0.19471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74374 *10**21 V / m**2 V20 TOT/SRF= -1.51012 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87187 0.00000 0.00000 0.87187 0.00000 0.00000 0.00000 0.87187 0.00000 0.00000 0.87187 0.00000 0.00000 0.00000 -1.74374 0.00000 0.00000 -1.74374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51112 *10**21 V / m**2 V20 TOT/SRF= -0.44264 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51112 0.00000 0.00000 -0.51112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.183 0.000 0.000 -543.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.689 0.000 0.000 -156.689 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274552E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274552E-01 :DEN : DENSITY INTEGRALS = -6269.141524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41197 -0.39353 v5,v5c,v5x -1.31606 -0.56192 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970800 -3.5970800 -3.5918768 -3.5918768 -3.5868501 :EIG00006: -3.5857156 -3.4738537 -3.4735726 -2.2206861 -2.2205711 :EIG00011: -2.2199769 -2.2199556 -2.2199350 -2.2199350 -2.2198447 :EIG00016: -2.2198447 -2.2189504 -2.2189122 -1.4116546 -1.4116546 :EIG00021: -1.4104261 -1.4100671 -1.4100671 -1.4087830 -0.5270368 :EIG00026: -0.4353756 -0.0143286 0.0531993 0.0978351 0.0978351 :EIG00031: 0.1387526 0.1766034 0.1766034 0.2459917 0.2479117 :EIG00036: 0.2869143 0.3135853 0.3135853 0.3299996 0.4281221 :EIG00041: 0.4752705 0.5164006 0.5164006 0.6300950 0.6611513 :EIG00046: 0.7265763 0.7983129 0.7983129 0.8242892 0.9734551 :EIG00051: 1.0542209 1.1097675 1.1259644 1.1259644 1.1567153 :EIG00056: 1.1567153 1.2010008 1.2391427 1.2898404 1.4046539 :EIG00061: 1.4046539 1.4630376 1.4630376 1.4714191 1.5007797 :EIG00066: 1.5787712 1.5994032 1.6441853 1.6441853 1.7027645 :EIG00071: 1.7305920 1.8856549 1.9289756 1.9375038 1.9375038 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136480 2.00000000 :BAN00031: 31 0.107407 0.179210 2.00000000 :BAN00032: 32 0.126245 0.179210 2.00000000 :BAN00033: 33 0.158860 0.212214 2.00000000 :BAN00034: 34 0.182629 0.247255 2.00000000 :BAN00035: 35 0.188297 0.284156 2.00000000 :BAN00036: 36 0.189518 0.286920 2.00000000 :BAN00037: 37 0.238557 0.315387 1.92232767 :BAN00038: 38 0.238557 0.315823 1.89216117 :BAN00039: 39 0.268310 0.406323 0.10467104 :BAN00040: 40 0.268507 0.429868 0.08084012 :BAN00041: 41 0.351707 0.512972 0.00000000 :BAN00042: 42 0.351707 0.516401 0.00000000 :BAN00043: 43 0.515071 0.681163 0.00000000 :BAN00044: 44 0.538890 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784070 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.311976 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748796 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490848 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984664933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518445 Ry :2S 001: 2S -59.416076595 Ry :2PP001: 2P* -51.118355482 Ry :2P 001: 2P -50.200926974 Ry :3S 001: 3S -6.085379225 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.639 0.000 0.000 425.639 :1S 002: 1S -860.325442450 Ry :2S 002: 2S -108.457572147 Ry :2PP002: 2P* -96.814161554 Ry :2P 002: 2P -94.126872220 Ry :3S 002: 3S -13.214183654 Ry :3PP002: 3P* -9.303124628 Ry :3P 002: 3P -8.934064275 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.727 0.000 0.000 58.727 :1S 003: 1S -75.265999795 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838415 0.000000 14883.122723 14888.961138 :RTO002: 2 39.080836 0.000000 34991.584697 35030.665533 :RTO003: 3 50.244071 0.000000 823.004948 873.249020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479192 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000556 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000471 :DIS : CHARGE DISTANCE ( 0.0002136 for atom 1 spin 1) 0.0001054 :BIG check (qbig,qrms,qtot) 0.712D-04 0.921D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00395 DISTAN 0.0000540 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001178 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.9997 Expected 0.1760 Next 0.1496 All 0.9852 :INFO : Bounds 0.483D-01 0.200D+00 0.669D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.468 RED 1.000 PRED 0.176 NEXT 0.150 :INFO : DMIXM and Projections 0.483D-01 0.150D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.526D-04 ANGLE= 64.0 DEGREES :DIRB : |BROYD|= 0.453D-03 |PRATT|= 0.285D-03 ANGLE= 110.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.544 0.000 0.000 -117.544 partial forces :FOR003: 3.ATOM 97.962 0.000 0.000 -97.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.544 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.962000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19472 *10**21 V / m**2 V20 TOT/SRF= 0.16863 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09736 0.00000 0.00000 -0.09736 0.00000 0.00000 0.00000 -0.09736 0.00000 0.00000 -0.09736 0.00000 0.00000 0.00000 0.19472 0.00000 0.00000 0.19472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74618 *10**21 V / m**2 V20 TOT/SRF= -1.51224 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87309 0.00000 0.00000 0.87309 0.00000 0.00000 0.00000 0.87309 0.00000 0.00000 0.87309 0.00000 0.00000 0.00000 -1.74618 0.00000 0.00000 -1.74618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51148 *10**21 V / m**2 V20 TOT/SRF= -0.44296 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 -0.51148 0.00000 0.00000 -0.51148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.340 0.000 0.000 -543.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.638 0.000 0.000 -156.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274739E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274739E-01 :DEN : DENSITY INTEGRALS = -6269.140977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970817 -3.5970817 -3.5918785 -3.5918785 -3.5868514 :EIG00006: -3.5857169 -3.4738502 -3.4735691 -2.2206959 -2.2205809 :EIG00011: -2.2199867 -2.2199653 -2.2199432 -2.2199432 -2.2198530 :EIG00016: -2.2198530 -2.2189581 -2.2189199 -1.4116513 -1.4116513 :EIG00021: -1.4104222 -1.4100638 -1.4100638 -1.4087791 -0.5270386 :EIG00026: -0.4353774 -0.0143263 0.0531992 0.0978328 0.0978328 :EIG00031: 0.1387508 0.1766011 0.1766011 0.2459889 0.2479116 :EIG00036: 0.2869127 0.3135837 0.3135837 0.3299978 0.4281230 :EIG00041: 0.4752750 0.5163987 0.5163987 0.6300936 0.6611533 :EIG00046: 0.7265736 0.7983148 0.7983148 0.8242914 0.9734694 :EIG00051: 1.0542240 1.1097708 1.1259628 1.1259628 1.1567182 :EIG00056: 1.1567182 1.2009995 1.2391401 1.2898397 1.4046536 :EIG00061: 1.4046536 1.4630361 1.4630361 1.4714238 1.5007788 :EIG00066: 1.5787725 1.5994014 1.6441902 1.6441902 1.7027722 :EIG00071: 1.7305941 1.8856579 1.9289739 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136478 2.00000000 :BAN00031: 31 0.107405 0.179211 2.00000000 :BAN00032: 32 0.126243 0.179211 2.00000000 :BAN00033: 33 0.158858 0.212212 2.00000000 :BAN00034: 34 0.182627 0.247252 2.00000000 :BAN00035: 35 0.188295 0.284155 2.00000000 :BAN00036: 36 0.189516 0.286919 2.00000000 :BAN00037: 37 0.238556 0.315385 1.92232818 :BAN00038: 38 0.238556 0.315821 1.89216229 :BAN00039: 39 0.268309 0.406322 0.10467065 :BAN00040: 40 0.268505 0.429868 0.08083888 :BAN00041: 41 0.351706 0.512970 0.00000000 :BAN00042: 42 0.351706 0.516399 0.00000000 :BAN00043: 43 0.515074 0.681170 0.00000000 :BAN00044: 44 0.538897 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.312062 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748460 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490887 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984842045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509275 Ry :2S 001: 2S -59.416073348 Ry :2PP001: 2P* -51.118351468 Ry :2P 001: 2P -50.200923029 Ry :3S 001: 3S -6.085380751 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.712 0.000 0.000 425.712 :1S 002: 1S -860.325461240 Ry :2S 002: 2S -108.457588266 Ry :2PP002: 2P* -96.814178160 Ry :2P 002: 2P -94.126888762 Ry :3S 002: 3S -13.214192967 Ry :3PP002: 3P* -9.303133867 Ry :3P 002: 3P -8.934073378 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.724 0.000 0.000 58.724 :1S 003: 1S -75.265994278 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838421 0.000000 14883.123144 14888.961566 :RTO002: 2 39.080901 0.000000 34991.584731 35030.665632 :RTO003: 3 50.244019 0.000000 823.004872 873.248891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0002033 for atom 1 spin 1) 0.0000933 :BIG check (qbig,qrms,qtot) 0.678D-04 0.859D-04 0.933D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0000494 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001207 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.9716 Expected 0.1496 Next 0.0748 All 1.0217 :INFO : Bounds 0.472D-01 0.200D+00 0.134D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 0.972 PRED 0.150 NEXT 0.075 :INFO : DMIXM and Projections 0.472D-01 0.748D-01 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.475D-04 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.285D-03 ANGLE= 101.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.628 0.000 0.000 -117.628 partial forces :FOR003: 3.ATOM 97.914 0.000 0.000 -97.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.628 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.628000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.914000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19438 *10**21 V / m**2 V20 TOT/SRF= 0.16834 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09719 0.00000 0.00000 -0.09719 0.00000 0.00000 0.00000 -0.09719 0.00000 0.00000 -0.09719 0.00000 0.00000 0.00000 0.19438 0.00000 0.00000 0.19438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74846 *10**21 V / m**2 V20 TOT/SRF= -1.51421 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87423 0.00000 0.00000 0.87423 0.00000 0.00000 0.00000 0.87423 0.00000 0.00000 0.87423 0.00000 0.00000 0.00000 -1.74846 0.00000 0.00000 -1.74846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.544 0.000 0.000 -543.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.575 0.000 0.000 -156.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902972E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274944E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274944E-01 :DEN : DENSITY INTEGRALS = -6269.141425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970750 -3.5970750 -3.5918718 -3.5918718 -3.5868468 :EIG00006: -3.5857122 -3.4738486 -3.4735675 -2.2206993 -2.2205843 :EIG00011: -2.2199900 -2.2199686 -2.2199449 -2.2199449 -2.2198546 :EIG00016: -2.2198546 -2.2189593 -2.2189211 -1.4116499 -1.4116499 :EIG00021: -1.4104202 -1.4100624 -1.4100624 -1.4087771 -0.5270384 :EIG00026: -0.4353769 -0.0143218 0.0532027 0.0978340 0.0978340 :EIG00031: 0.1387551 0.1766018 0.1766018 0.2459907 0.2479155 :EIG00036: 0.2869182 0.3135861 0.3135861 0.3300038 0.4281267 :EIG00041: 0.4752811 0.5164006 0.5164006 0.6300952 0.6611573 :EIG00046: 0.7265716 0.7983181 0.7983181 0.8242952 0.9734857 :EIG00051: 1.0542286 1.1097764 1.1259620 1.1259620 1.1567227 :EIG00056: 1.1567227 1.2009998 1.2391384 1.2898403 1.4046551 :EIG00061: 1.4046551 1.4630352 1.4630352 1.4714297 1.5007785 :EIG00066: 1.5787760 1.5993999 1.6441958 1.6441958 1.7027819 :EIG00071: 1.7305974 1.8856615 1.9289727 1.9375093 1.9375093 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083838 0.136478 2.00000000 :BAN00031: 31 0.107407 0.179215 2.00000000 :BAN00032: 32 0.126245 0.179215 2.00000000 :BAN00033: 33 0.158859 0.212216 2.00000000 :BAN00034: 34 0.182630 0.247254 2.00000000 :BAN00035: 35 0.188297 0.284158 2.00000000 :BAN00036: 36 0.189519 0.286924 2.00000000 :BAN00037: 37 0.238559 0.315387 1.92232881 :BAN00038: 38 0.238559 0.315824 1.89216218 :BAN00039: 39 0.268312 0.406325 0.10467060 :BAN00040: 40 0.268509 0.429872 0.08083841 :BAN00041: 41 0.351711 0.512972 0.00000000 :BAN00042: 42 0.351711 0.516401 0.00000000 :BAN00043: 43 0.515079 0.681179 0.00000000 :BAN00044: 44 0.538906 0.751363 0.00000000 :BAN00045: 45 0.615266 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.311448 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748006 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490942 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984724717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492478216 Ry :2S 001: 2S -59.416052735 Ry :2PP001: 2P* -51.118329405 Ry :2P 001: 2P -50.200901096 Ry :3S 001: 3S -6.085374277 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.821 0.000 0.000 425.821 :1S 002: 1S -860.325468840 Ry :2S 002: 2S -108.457594386 Ry :2PP002: 2P* -96.814184540 Ry :2P 002: 2P -94.126895107 Ry :3S 002: 3S -13.214195481 Ry :3PP002: 3P* -9.303136342 Ry :3P 002: 3P -8.934075781 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.716 0.000 0.000 58.716 :1S 003: 1S -75.265992168 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838444 0.000000 14883.123307 14888.961751 :RTO002: 2 39.080905 0.000000 34991.584627 35030.665532 :RTO003: 3 50.244002 0.000000 823.004792 873.248793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0002333 for atom 1 spin 1) 0.0000975 :BIG check (qbig,qrms,qtot) 0.778D-04 0.968D-04 0.975D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001244 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.9858 Expected 0.0748 Next 0.0741 All 1.0275 :INFO : Bounds 0.460D-01 0.200D+00 0.135D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.550 RED 0.986 PRED 0.075 NEXT 0.074 :INFO : DMIXM and Projections 0.460D-01 0.741D-01 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.439D-04 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.443D-04 |PRATT|= 0.285D-03 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.723 0.000 0.000 -117.723 partial forces :FOR003: 3.ATOM 97.859 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.723 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.859000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19402 *10**21 V / m**2 V20 TOT/SRF= 0.16802 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09701 0.00000 0.00000 -0.09701 0.00000 0.00000 0.00000 -0.09701 0.00000 0.00000 -0.09701 0.00000 0.00000 0.00000 0.19402 0.00000 0.00000 0.19402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74860 *10**21 V / m**2 V20 TOT/SRF= -1.51433 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87430 0.00000 0.00000 0.87430 0.00000 0.00000 0.00000 0.87430 0.00000 0.00000 0.87430 0.00000 0.00000 0.00000 -1.74860 0.00000 0.00000 -1.74860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51185 *10**21 V / m**2 V20 TOT/SRF= -0.44328 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51185 0.00000 0.00000 -0.51185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.547 0.000 0.000 -543.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.573 0.000 0.000 -156.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274968E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274968E-01 :DEN : DENSITY INTEGRALS = -6269.141615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39349 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970742 -3.5970742 -3.5918710 -3.5918710 -3.5868453 :EIG00006: -3.5857107 -3.4738493 -3.4735682 -2.2206976 -2.2205827 :EIG00011: -2.2199883 -2.2199670 -2.2199431 -2.2199431 -2.2198529 :EIG00016: -2.2198529 -2.2189574 -2.2189192 -1.4116506 -1.4116506 :EIG00021: -1.4104208 -1.4100632 -1.4100632 -1.4087777 -0.5270376 :EIG00026: -0.4353761 -0.0143210 0.0532034 0.0978348 0.0978348 :EIG00031: 0.1387558 0.1766026 0.1766026 0.2459917 0.2479164 :EIG00036: 0.2869189 0.3135870 0.3135870 0.3300045 0.4281274 :EIG00041: 0.4752819 0.5164014 0.5164014 0.6300957 0.6611581 :EIG00046: 0.7265718 0.7983184 0.7983184 0.8242960 0.9734872 :EIG00051: 1.0542290 1.1097771 1.1259624 1.1259624 1.1567232 :EIG00056: 1.1567232 1.2010000 1.2391387 1.2898401 1.4046554 :EIG00061: 1.4046554 1.4630353 1.4630353 1.4714304 1.5007791 :EIG00066: 1.5787764 1.5994002 1.6441961 1.6441961 1.7027829 :EIG00071: 1.7305978 1.8856621 1.9289727 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136478 2.00000000 :BAN00031: 31 0.107407 0.179215 2.00000000 :BAN00032: 32 0.126246 0.179215 2.00000000 :BAN00033: 33 0.158860 0.212217 2.00000000 :BAN00034: 34 0.182631 0.247255 2.00000000 :BAN00035: 35 0.188298 0.284159 2.00000000 :BAN00036: 36 0.189520 0.286925 2.00000000 :BAN00037: 37 0.238560 0.315388 1.92232825 :BAN00038: 38 0.238560 0.315825 1.89216193 :BAN00039: 39 0.268313 0.406326 0.10467084 :BAN00040: 40 0.268510 0.429873 0.08083898 :BAN00041: 41 0.351712 0.512973 0.00000000 :BAN00042: 42 0.351712 0.516401 0.00000000 :BAN00043: 43 0.515080 0.681179 0.00000000 :BAN00044: 44 0.538907 0.751364 0.00000000 :BAN00045: 45 0.615266 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.311682 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.747963 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490949 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984666086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474776 Ry :2S 001: 2S -59.416050450 Ry :2PP001: 2P* -51.118326967 Ry :2P 001: 2P -50.200898672 Ry :3S 001: 3S -6.085373196 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.824 0.000 0.000 425.824 :1S 002: 1S -860.325466130 Ry :2S 002: 2S -108.457591897 Ry :2PP002: 2P* -96.814182004 Ry :2P 002: 2P -94.126892577 Ry :3S 002: 3S -13.214193701 Ry :3PP002: 3P* -9.303134571 Ry :3P 002: 3P -8.934074023 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.715 0.000 0.000 58.715 :1S 003: 1S -75.265993186 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838444 0.000000 14883.123307 14888.961752 :RTO002: 2 39.080885 0.000000 34991.584575 35030.665460 :RTO003: 3 50.244013 0.000000 823.004786 873.248798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000274 :DIS : CHARGE DISTANCE ( 0.0002360 for atom 1 spin 1) 0.0000990 :BIG check (qbig,qrms,qtot) 0.787D-04 0.980D-04 0.990D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000465 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001252 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 1.0038 Expected 0.0741 Next 0.0686 All 1.0065 :INFO : Bounds 0.457D-01 0.200D+00 0.146D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.604 RED 1.004 PRED 0.074 NEXT 0.069 :INFO : DMIXM and Projections 0.457D-01 0.686D-01 :DIRP : |BROYD|= 0.787D-04 |PRATT|= 0.442D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.285D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479046 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.723 0.000 0.000 -117.723 partial forces :FOR003: 3.ATOM 97.858 0.000 0.000 -97.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.723 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.858000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19563 *10**21 V / m**2 V20 TOT/SRF= 0.16942 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09782 0.00000 0.00000 -0.09782 0.00000 0.00000 0.00000 -0.09782 0.00000 0.00000 -0.09782 0.00000 0.00000 0.00000 0.19563 0.00000 0.00000 0.19563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74839 *10**21 V / m**2 V20 TOT/SRF= -1.51415 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87420 0.00000 0.00000 0.87420 0.00000 0.00000 0.00000 0.87420 0.00000 0.00000 0.87420 0.00000 0.00000 0.00000 -1.74839 0.00000 0.00000 -1.74839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51179 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51179 0.00000 0.00000 -0.51179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.585 0.000 0.000 -543.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.566 0.000 0.000 -156.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274902E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274902E-01 :DEN : DENSITY INTEGRALS = -6269.141021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970751 -3.5970751 -3.5918719 -3.5918719 -3.5868510 :EIG00006: -3.5857164 -3.4738460 -3.4735649 -2.2207044 -2.2205894 :EIG00011: -2.2199951 -2.2199738 -2.2199502 -2.2199502 -2.2198599 :EIG00016: -2.2198599 -2.2189646 -2.2189264 -1.4116473 -1.4116473 :EIG00021: -1.4104178 -1.4100599 -1.4100599 -1.4087747 -0.5270410 :EIG00026: -0.4353793 -0.0143233 0.0532014 0.0978314 0.0978314 :EIG00031: 0.1387545 0.1765993 0.1765993 0.2459878 0.2479133 :EIG00036: 0.2869182 0.3135837 0.3135837 0.3300039 0.4281257 :EIG00041: 0.4752798 0.5163988 0.5163988 0.6300941 0.6611555 :EIG00046: 0.7265704 0.7983180 0.7983180 0.8242935 0.9734839 :EIG00051: 1.0542284 1.1097754 1.1259604 1.1259604 1.1567220 :EIG00056: 1.1567220 1.2009995 1.2391372 1.2898414 1.4046548 :EIG00061: 1.4046548 1.4630345 1.4630345 1.4714287 1.5007761 :EIG00066: 1.5787758 1.5993982 1.6441962 1.6441962 1.7027805 :EIG00071: 1.7305969 1.8856604 1.9289726 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136476 2.00000000 :BAN00031: 31 0.107404 0.179213 2.00000000 :BAN00032: 32 0.126243 0.179213 2.00000000 :BAN00033: 33 0.158857 0.212215 2.00000000 :BAN00034: 34 0.182628 0.247251 2.00000000 :BAN00035: 35 0.188295 0.284156 2.00000000 :BAN00036: 36 0.189517 0.286924 2.00000000 :BAN00037: 37 0.238557 0.315385 1.92233139 :BAN00038: 38 0.238557 0.315821 1.89216294 :BAN00039: 39 0.268310 0.406324 0.10466977 :BAN00040: 40 0.268506 0.429871 0.08083590 :BAN00041: 41 0.351710 0.512970 0.00000000 :BAN00042: 42 0.351710 0.516399 0.00000000 :BAN00043: 43 0.515078 0.681178 0.00000000 :BAN00044: 44 0.538906 0.751362 0.00000000 :BAN00045: 45 0.615266 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3383 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.310159 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748099 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490924 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984860366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492480183 Ry :2S 001: 2S -59.416053672 Ry :2PP001: 2P* -51.118330450 Ry :2P 001: 2P -50.200902132 Ry :3S 001: 3S -6.085375659 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.843 0.000 0.000 425.843 :1S 002: 1S -860.325477792 Ry :2S 002: 2S -108.457602489 Ry :2PP002: 2P* -96.814192816 Ry :2P 002: 2P -94.126903360 Ry :3S 002: 3S -13.214200920 Ry :3PP002: 3P* -9.303141752 Ry :3P 002: 3P -8.934081138 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.713 0.000 0.000 58.713 :1S 003: 1S -75.265988811 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838454 0.000000 14883.123287 14888.961741 :RTO002: 2 39.080963 0.000000 34991.584767 35030.665730 :RTO003: 3 50.243964 0.000000 823.004797 873.248760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479046 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002355 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0002355 for atom 1 spin 1) 0.0000960 :BIG check (qbig,qrms,qtot) 0.785D-04 0.973D-04 0.960D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000458 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001216 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9788 Expected 0.0686 Next 0.0710 All 0.9720 :INFO : Bounds 0.470D-01 0.200D+00 0.141D+01 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 4.657 RED 0.979 PRED 0.069 NEXT 0.071 :INFO : DMIXM and Projections 0.470D-01 0.710D-01 :DIRP : |BROYD|= 0.506D-05 |PRATT|= 0.453D-04 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.245D-04 |PRATT|= 0.285D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479046 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.742 0.000 0.000 -117.742 partial forces :FOR003: 3.ATOM 97.853 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.742 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.853000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19584 *10**21 V / m**2 V20 TOT/SRF= 0.16960 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09792 0.00000 0.00000 -0.09792 0.00000 0.00000 0.00000 -0.09792 0.00000 0.00000 -0.09792 0.00000 0.00000 0.00000 0.19584 0.00000 0.00000 0.19584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74844 *10**21 V / m**2 V20 TOT/SRF= -1.51419 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87422 0.00000 0.00000 0.87422 0.00000 0.00000 0.00000 0.87422 0.00000 0.00000 0.87422 0.00000 0.00000 0.00000 -1.74844 0.00000 0.00000 -1.74844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51179 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51179 0.00000 0.00000 -0.51179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.586 0.000 0.000 -543.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.566 0.000 0.000 -156.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902989E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274901E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274901E-01 :DEN : DENSITY INTEGRALS = -6269.141009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31606 -0.56191 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970750 -3.5970750 -3.5918718 -3.5918718 -3.5868518 :EIG00006: -3.5857172 -3.4738461 -3.4735650 -2.2207045 -2.2205895 :EIG00011: -2.2199952 -2.2199738 -2.2199502 -2.2199502 -2.2198600 :EIG00016: -2.2198600 -2.2189646 -2.2189264 -1.4116473 -1.4116473 :EIG00021: -1.4104178 -1.4100599 -1.4100599 -1.4087747 -0.5270410 :EIG00026: -0.4353793 -0.0143234 0.0532016 0.0978312 0.0978312 :EIG00031: 0.1387548 0.1765991 0.1765991 0.2459874 0.2479130 :EIG00036: 0.2869184 0.3135835 0.3135835 0.3300042 0.4281257 :EIG00041: 0.4752798 0.5163986 0.5163986 0.6300942 0.6611554 :EIG00046: 0.7265703 0.7983180 0.7983180 0.8242935 0.9734838 :EIG00051: 1.0542284 1.1097754 1.1259604 1.1259604 1.1567220 :EIG00056: 1.1567220 1.2009995 1.2391371 1.2898415 1.4046548 :EIG00061: 1.4046548 1.4630344 1.4630344 1.4714286 1.5007760 :EIG00066: 1.5787759 1.5993981 1.6441962 1.6441962 1.7027804 :EIG00071: 1.7305969 1.8856604 1.9289726 1.9375088 1.9375088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136476 2.00000000 :BAN00031: 31 0.107404 0.179213 2.00000000 :BAN00032: 32 0.126243 0.179213 2.00000000 :BAN00033: 33 0.158857 0.212215 2.00000000 :BAN00034: 34 0.182628 0.247251 2.00000000 :BAN00035: 35 0.188295 0.284156 2.00000000 :BAN00036: 36 0.189517 0.286924 2.00000000 :BAN00037: 37 0.238556 0.315385 1.92233187 :BAN00038: 38 0.238556 0.315821 1.89216294 :BAN00039: 39 0.268309 0.406323 0.10466985 :BAN00040: 40 0.268506 0.429871 0.08083534 :BAN00041: 41 0.351710 0.512970 0.00000000 :BAN00042: 42 0.351710 0.516399 0.00000000 :BAN00043: 43 0.515078 0.681177 0.00000000 :BAN00044: 44 0.538906 0.751362 0.00000000 :BAN00045: 45 0.615266 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3383 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.309868 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748090 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490925 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984866385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492480188 Ry :2S 001: 2S -59.416053781 Ry :2PP001: 2P* -51.118330546 Ry :2P 001: 2P -50.200902229 Ry :3S 001: 3S -6.085375820 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.843 0.000 0.000 425.843 :1S 002: 1S -860.325477886 Ry :2S 002: 2S -108.457602578 Ry :2PP002: 2P* -96.814192906 Ry :2P 002: 2P -94.126903450 Ry :3S 002: 3S -13.214200971 Ry :3PP002: 3P* -9.303141802 Ry :3P 002: 3P -8.934081187 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.713 0.000 0.000 58.713 :1S 003: 1S -75.265988937 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838454 0.000000 14883.123289 14888.961743 :RTO002: 2 39.080962 0.000000 34991.584773 35030.665734 :RTO003: 3 50.243964 0.000000 823.004796 873.248761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479046 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0002347 for atom 1 spin 1) 0.0000958 :BIG check (qbig,qrms,qtot) 0.782D-04 0.970D-04 0.958D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000456 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001209 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.9944 Expected 0.0710 Next 0.0695 All 0.9944 :INFO : Bounds 0.473D-01 0.200D+00 0.144D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.712 RED 0.994 PRED 0.071 NEXT 0.070 :INFO : DMIXM and Projections 0.473D-01 0.695D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.458D-04 ANGLE= 145.8 DEGREES :DIRB : |BROYD|= 0.474D-03 |PRATT|= 0.285D-03 ANGLE= 153.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.743 0.000 0.000 -117.743 partial forces :FOR003: 3.ATOM 97.853 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.853000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19140 *10**21 V / m**2 V20 TOT/SRF= 0.16576 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09570 0.00000 0.00000 -0.09570 0.00000 0.00000 0.00000 -0.09570 0.00000 0.00000 -0.09570 0.00000 0.00000 0.00000 0.19140 0.00000 0.00000 0.19140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74728 *10**21 V / m**2 V20 TOT/SRF= -1.51319 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87364 0.00000 0.00000 0.87364 0.00000 0.00000 0.00000 0.87364 0.00000 0.00000 0.87364 0.00000 0.00000 0.00000 -1.74728 0.00000 0.00000 -1.74728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51175 *10**21 V / m**2 V20 TOT/SRF= -0.44319 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51175 0.00000 0.00000 -0.51175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.595 0.000 0.000 -543.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.573 0.000 0.000 -156.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274922E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274922E-01 :DEN : DENSITY INTEGRALS = -6269.141403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31607 -0.56192 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970772 -3.5970772 -3.5918740 -3.5918740 -3.5868335 :EIG00006: -3.5856989 -3.4738448 -3.4735637 -2.2207025 -2.2205875 :EIG00011: -2.2199932 -2.2199719 -2.2199487 -2.2199487 -2.2198585 :EIG00016: -2.2198585 -2.2189633 -2.2189251 -1.4116460 -1.4116460 :EIG00021: -1.4104165 -1.4100585 -1.4100585 -1.4087734 -0.5270405 :EIG00026: -0.4353784 -0.0143226 0.0531986 0.0978364 0.0978364 :EIG00031: 0.1387500 0.1766025 0.1766025 0.2459982 0.2479217 :EIG00036: 0.2869137 0.3135888 0.3135888 0.3299989 0.4281254 :EIG00041: 0.4752806 0.5164030 0.5164030 0.6300938 0.6611593 :EIG00046: 0.7265740 0.7983171 0.7983171 0.8242950 0.9734850 :EIG00051: 1.0542278 1.1097758 1.1259604 1.1259604 1.1567222 :EIG00056: 1.1567222 1.2010001 1.2391385 1.2898413 1.4046561 :EIG00061: 1.4046561 1.4630361 1.4630361 1.4714310 1.5007775 :EIG00066: 1.5787752 1.5994012 1.6441961 1.6441961 1.7027815 :EIG00071: 1.7305971 1.8856604 1.9289727 1.9375084 1.9375084 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083835 0.136477 2.00000000 :BAN00031: 31 0.107408 0.179212 2.00000000 :BAN00032: 32 0.126245 0.179212 2.00000000 :BAN00033: 33 0.158859 0.212215 2.00000000 :BAN00034: 34 0.182631 0.247261 2.00000000 :BAN00035: 35 0.188299 0.284164 2.00000000 :BAN00036: 36 0.189522 0.286920 2.00000000 :BAN00037: 37 0.238564 0.315390 1.92232251 :BAN00038: 38 0.238564 0.315826 1.89216442 :BAN00039: 39 0.268318 0.406326 0.10466863 :BAN00040: 40 0.268514 0.429871 0.08084814 :BAN00041: 41 0.351712 0.512974 0.00000000 :BAN00042: 42 0.351712 0.516403 0.00000000 :BAN00043: 43 0.515079 0.681179 0.00000000 :BAN00044: 44 0.538906 0.751362 0.00000000 :BAN00045: 45 0.615268 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4140 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.316154 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748185 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490935 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984695492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475545 Ry :2S 001: 2S -59.416047462 Ry :2PP001: 2P* -51.118324396 Ry :2P 001: 2P -50.200896066 Ry :3S 001: 3S -6.085370938 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.844 0.000 0.000 425.844 :1S 002: 1S -860.325475098 Ry :2S 002: 2S -108.457600001 Ry :2PP002: 2P* -96.814190281 Ry :2P 002: 2P -94.126900831 Ry :3S 002: 3S -13.214199268 Ry :3PP002: 3P* -9.303140106 Ry :3P 002: 3P -8.934079508 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.716 0.000 0.000 58.716 :1S 003: 1S -75.265986011 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838459 0.000000 14883.123162 14888.961620 :RTO002: 2 39.080961 0.000000 34991.584663 35030.665624 :RTO003: 3 50.243949 0.000000 823.004809 873.248757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0002660 for atom 1 spin 1) 0.0001054 :BIG check (qbig,qrms,qtot) 0.887D-04 0.110D-03 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000512 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001362 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.1248 Expected 0.0695 Next 0.0641 All 1.1258 :INFO : Bounds 0.420D-01 0.200D+00 0.156D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 4.770 RED 1.125 PRED 0.070 NEXT 0.064 :INFO : DMIXM and Projections 0.420D-01 0.641D-01 :DIRP : |BROYD|= 0.720D-04 |PRATT|= 0.463D-04 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.294D-03 |PRATT|= 0.285D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.751 0.000 0.000 -117.751 partial forces :FOR003: 3.ATOM 97.857 0.000 0.000 -97.857 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.751 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.857 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.751000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.857000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.19427 *10**21 V / m**2 V20 TOT/SRF= 0.16825 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09714 0.00000 0.00000 -0.09714 0.00000 0.00000 0.00000 -0.09714 0.00000 0.00000 -0.09714 0.00000 0.00000 0.00000 0.19427 0.00000 0.00000 0.19427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74807 *10**21 V / m**2 V20 TOT/SRF= -1.51388 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87404 0.00000 0.00000 0.87404 0.00000 0.00000 0.00000 0.87404 0.00000 0.00000 0.87404 0.00000 0.00000 0.00000 -1.74807 0.00000 0.00000 -1.74807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51178 *10**21 V / m**2 V20 TOT/SRF= -0.44322 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51178 0.00000 0.00000 -0.51178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.574 0.000 0.000 -543.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.571 0.000 0.000 -156.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903090E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274909E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274909E-01 :DEN : DENSITY INTEGRALS = -6269.141149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31606 -0.56192 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970759 -3.5970759 -3.5918726 -3.5918726 -3.5868451 :EIG00006: -3.5857105 -3.4738460 -3.4735648 -2.2207035 -2.2205885 :EIG00011: -2.2199942 -2.2199729 -2.2199494 -2.2199494 -2.2198592 :EIG00016: -2.2198592 -2.2189639 -2.2189257 -1.4116472 -1.4116472 :EIG00021: -1.4104177 -1.4100597 -1.4100597 -1.4087746 -0.5270407 :EIG00026: -0.4353789 -0.0143231 0.0532006 0.0978332 0.0978332 :EIG00031: 0.1387531 0.1766005 0.1766005 0.2459914 0.2479161 :EIG00036: 0.2869167 0.3135855 0.3135855 0.3300023 0.4281256 :EIG00041: 0.4752800 0.5164002 0.5164002 0.6300940 0.6611568 :EIG00046: 0.7265716 0.7983176 0.7983176 0.8242940 0.9734841 :EIG00051: 1.0542281 1.1097754 1.1259605 1.1259605 1.1567220 :EIG00056: 1.1567220 1.2009996 1.2391377 1.2898412 1.4046551 :EIG00061: 1.4046551 1.4630350 1.4630350 1.4714294 1.5007767 :EIG00066: 1.5787755 1.5993993 1.6441959 1.6441959 1.7027807 :EIG00071: 1.7305969 1.8856604 1.9289726 1.9375086 1.9375086 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136477 2.00000000 :BAN00031: 31 0.107406 0.179213 2.00000000 :BAN00032: 32 0.126244 0.179213 2.00000000 :BAN00033: 33 0.158858 0.212215 2.00000000 :BAN00034: 34 0.182629 0.247255 2.00000000 :BAN00035: 35 0.188296 0.284159 2.00000000 :BAN00036: 36 0.189519 0.286923 2.00000000 :BAN00037: 37 0.238559 0.315387 1.92232800 :BAN00038: 38 0.238559 0.315823 1.89216293 :BAN00039: 39 0.268313 0.406324 0.10466919 :BAN00040: 40 0.268509 0.429871 0.08083989 :BAN00041: 41 0.351710 0.512972 0.00000000 :BAN00042: 42 0.351710 0.516400 0.00000000 :BAN00043: 43 0.515078 0.681178 0.00000000 :BAN00044: 44 0.538906 0.751362 0.00000000 :BAN00045: 45 0.615266 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3382 1.2595 1.2035 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.312183 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.748127 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490930 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984803144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492479526 Ry :2S 001: 2S -59.416052168 Ry :2PP001: 2P* -51.118329045 Ry :2P 001: 2P -50.200900718 Ry :3S 001: 3S -6.085374102 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.834 0.000 0.000 425.834 :1S 002: 1S -860.325476354 Ry :2S 002: 2S -108.457601195 Ry :2PP002: 2P* -96.814191493 Ry :2P 002: 2P -94.126902041 Ry :3S 002: 3S -13.214200084 Ry :3PP002: 3P* -9.303140921 Ry :3P 002: 3P -8.934080316 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.715 0.000 0.000 58.715 :1S 003: 1S -75.265988369 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838454 0.000000 14883.123271 14888.961724 :RTO002: 2 39.080959 0.000000 34991.584730 35030.665688 :RTO003: 3 50.243963 0.000000 823.004801 873.248765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000275 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0002454 for atom 1 spin 1) 0.0000992 :BIG check (qbig,qrms,qtot) 0.818D-04 0.101D-03 0.992D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000476 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001266 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9299 Expected 0.0641 Next 0.0901 All 0.9297 :INFO : Bounds 0.451D-01 0.200D+00 0.111D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 5.249 RED 0.930 PRED 0.064 NEXT 0.090 :INFO : DMIXM and Projections 0.451D-01 0.901D-01 :DIRP : |BROYD|= 0.909D-03 |PRATT|= 0.510D-04 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.400D-02 |PRATT|= 0.286D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.740 0.000 0.000 -117.740 partial forces :FOR003: 3.ATOM 97.856 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.740 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.856000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22820 *10**21 V / m**2 V20 TOT/SRF= 0.19762 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11410 0.00000 0.00000 -0.11410 0.00000 0.00000 0.00000 -0.11410 0.00000 0.00000 -0.11410 0.00000 0.00000 0.00000 0.22820 0.00000 0.00000 0.22820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75436 *10**21 V / m**2 V20 TOT/SRF= -1.51932 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87718 0.00000 0.00000 0.87718 0.00000 0.00000 0.00000 0.87718 0.00000 0.00000 0.87718 0.00000 0.00000 0.00000 -1.75436 0.00000 0.00000 -1.75436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.806 0.000 0.000 -543.806 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.485 0.000 0.000 -156.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :DEN : DENSITY INTEGRALS = -6269.138269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31600 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970519 -3.5970519 -3.5918488 -3.5918488 -3.5869918 :EIG00006: -3.5858574 -3.4738505 -3.4735694 -2.2207240 -2.2206090 :EIG00011: -2.2200144 -2.2199931 -2.2199664 -2.2199664 -2.2198762 :EIG00016: -2.2198762 -2.2189797 -2.2189416 -1.4116522 -1.4116522 :EIG00021: -1.4104221 -1.4100647 -1.4100647 -1.4087790 -0.5270451 :EIG00026: -0.4353872 -0.0143278 0.0532267 0.0977928 0.0977928 :EIG00031: 0.1387967 0.1765740 0.1765740 0.2459053 0.2478475 :EIG00036: 0.2869600 0.3135446 0.3135446 0.3300506 0.4281298 :EIG00041: 0.4752729 0.5163662 0.5163662 0.6301004 0.6611252 :EIG00046: 0.7265430 0.7983277 0.7983277 0.8242814 0.9734694 :EIG00051: 1.0542350 1.1097731 1.1259626 1.1259626 1.1567218 :EIG00056: 1.1567218 1.2009977 1.2391288 1.2898477 1.4046484 :EIG00061: 1.4046484 1.4630250 1.4630250 1.4714093 1.5007671 :EIG00066: 1.5787844 1.5993760 1.6441987 1.6441987 1.7027703 :EIG00071: 1.7305976 1.8856611 1.9289751 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136474 2.00000000 :BAN00031: 31 0.107379 0.179223 2.00000000 :BAN00032: 32 0.126230 0.179223 2.00000000 :BAN00033: 33 0.158849 0.212219 2.00000000 :BAN00034: 34 0.182605 0.247171 2.00000000 :BAN00035: 35 0.188261 0.284095 2.00000000 :BAN00036: 36 0.189475 0.286966 2.00000000 :BAN00037: 37 0.238501 0.315346 1.92241170 :BAN00038: 38 0.238501 0.315783 1.89215864 :BAN00039: 39 0.268247 0.406303 0.10468655 :BAN00040: 40 0.268443 0.429875 0.08073993 :BAN00041: 41 0.351696 0.512938 0.00000000 :BAN00042: 42 0.351696 0.516366 0.00000000 :BAN00043: 43 0.515073 0.681165 0.00000000 :BAN00044: 44 0.538899 0.751360 0.00000000 :BAN00045: 45 0.615248 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3386 1.2590 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.260081 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.747551 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490814 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986077973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8292908183 = 26.121293681 sum_i Sigma_oo(i)*n(i)/2= 81.589351263 *n/2= 81.6134518453 :EORB -0.703258761352 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492495605 Ry :2S 001: 2S -59.416089615 Ry :2PP001: 2P* -51.118364060 Ry :2P 001: 2P -50.200935943 Ry :3S 001: 3S -6.085408974 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.045 0.000 0.000 426.045 :1S 002: 1S -860.325504708 Ry :2S 002: 2S -108.457626892 Ry :2PP002: 2P* -96.814217689 Ry :2P 002: 2P -94.126928170 Ry :3S 002: 3S -13.214218876 Ry :3PP002: 3P* -9.303159621 Ry :3P 002: 3P -8.934098872 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.675 0.000 0.000 58.675 :1S 003: 1S -75.266000547 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838415 0.000000 14883.123121 14888.961536 :RTO002: 2 39.081107 0.000000 34991.585569 35030.666676 :RTO003: 3 50.244003 0.000000 823.004740 873.248742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478436 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0000480 for atom 2 spin 1) 0.0000279 :BIG check (qbig,qrms,qtot) 0.160D-04 0.222D-04 0.279D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00395 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000092 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.2093 Expected 0.0901 Next 0.9652 All 0.0849 :INFO : Bounds 0.903D-01 0.200D+00 0.104D+00 0.903D-01 :DIRM : MEMORY 8/8 RESCALE 4.623 RED 0.209 PRED 0.090 NEXT 0.965 :INFO : DMIXM and Projections 0.903D-01 0.965D+00 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.258D-04 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.596D-04 |PRATT|= 0.484D-04 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.761 0.000 0.000 -117.761 partial forces :FOR003: 3.ATOM 97.810 0.000 0.000 -97.810 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.761 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.810 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.810000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22799 *10**21 V / m**2 V20 TOT/SRF= 0.19745 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11400 0.00000 0.00000 -0.11400 0.00000 0.00000 0.00000 -0.11400 0.00000 0.00000 -0.11400 0.00000 0.00000 0.00000 0.22799 0.00000 0.00000 0.22799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75424 *10**21 V / m**2 V20 TOT/SRF= -1.51922 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87712 0.00000 0.00000 0.87712 0.00000 0.00000 0.00000 0.87712 0.00000 0.00000 0.87712 0.00000 0.00000 0.00000 -1.75424 0.00000 0.00000 -1.75424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.878 0.000 0.000 -543.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.482 0.000 0.000 -156.482 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :DEN : DENSITY INTEGRALS = -6269.138107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39353 v5,v5c,v5x -1.31601 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970534 -3.5970534 -3.5918503 -3.5918503 -3.5869942 :EIG00006: -3.5858598 -3.4738480 -3.4735669 -2.2207258 -2.2206109 :EIG00011: -2.2200163 -2.2199949 -2.2199684 -2.2199684 -2.2198782 :EIG00016: -2.2198782 -2.2189817 -2.2189435 -1.4116496 -1.4116496 :EIG00021: -1.4104194 -1.4100622 -1.4100622 -1.4087764 -0.5270459 :EIG00026: -0.4353881 -0.0143281 0.0532260 0.0977917 0.0977917 :EIG00031: 0.1387958 0.1765730 0.1765730 0.2459038 0.2478464 :EIG00036: 0.2869588 0.3135435 0.3135435 0.3300494 0.4281295 :EIG00041: 0.4752731 0.5163652 0.5163652 0.6301000 0.6611251 :EIG00046: 0.7265432 0.7983281 0.7983281 0.8242812 0.9734700 :EIG00051: 1.0542355 1.1097731 1.1259627 1.1259627 1.1567220 :EIG00056: 1.1567220 1.2009979 1.2391289 1.2898480 1.4046484 :EIG00061: 1.4046484 1.4630254 1.4630254 1.4714097 1.5007671 :EIG00066: 1.5787845 1.5993761 1.6441996 1.6441996 1.7027708 :EIG00071: 1.7305978 1.8856616 1.9289754 1.9375140 1.9375140 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136474 2.00000000 :BAN00031: 31 0.107378 0.179223 2.00000000 :BAN00032: 32 0.126229 0.179223 2.00000000 :BAN00033: 33 0.158848 0.212218 2.00000000 :BAN00034: 34 0.182604 0.247170 2.00000000 :BAN00035: 35 0.188260 0.284093 2.00000000 :BAN00036: 36 0.189474 0.286965 2.00000000 :BAN00037: 37 0.238500 0.315345 1.92241481 :BAN00038: 38 0.238500 0.315782 1.89216214 :BAN00039: 39 0.268246 0.406302 0.10468895 :BAN00040: 40 0.268442 0.429875 0.08074061 :BAN00041: 41 0.351695 0.512937 0.00000000 :BAN00042: 42 0.351695 0.516365 0.00000000 :BAN00043: 43 0.515073 0.681166 0.00000000 :BAN00044: 44 0.538900 0.751360 0.00000000 :BAN00045: 45 0.615248 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3388 1.2580 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195447 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735223 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490157 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986034245 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492499447 Ry :2S 001: 2S -59.416093146 Ry :2PP001: 2P* -51.118367654 Ry :2P 001: 2P -50.200939530 Ry :3S 001: 3S -6.085410864 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.087 0.000 0.000 426.087 :1S 002: 1S -860.325506211 Ry :2S 002: 2S -108.457628292 Ry :2PP002: 2P* -96.814219085 Ry :2P 002: 2P -94.126929566 Ry :3S 002: 3S -13.214220840 Ry :3PP002: 3P* -9.303161584 Ry :3P 002: 3P -8.934100845 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.675 0.000 0.000 58.675 :1S 003: 1S -75.265995700 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838580 0.000000 14883.123044 14888.961624 :RTO002: 2 39.080920 0.000000 34991.585501 35030.666422 :RTO003: 3 50.243875 0.000000 823.004743 873.248617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478535 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0003510 for atom 1 spin 1) 0.0001382 :BIG check (qbig,qrms,qtot) 0.117D-03 0.144D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0000457 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001054 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 8.4303 Expected 0.9652 Next 0.0993 All 9.8430 :INFO : Bounds 0.451D-01 0.200D+00 0.101D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 8.430 PRED 0.965 NEXT 0.099 :INFO : DMIXM and Projections 0.451D-01 0.993D-01 :DIRP : |BROYD|= 0.219D-04 |PRATT|= 0.432D-04 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.607D-04 |PRATT|= 0.239D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.791 0.000 0.000 -117.791 partial forces :FOR003: 3.ATOM 97.807 0.000 0.000 -97.807 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.791 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.807 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.791000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.807000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22760 *10**21 V / m**2 V20 TOT/SRF= 0.19711 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11380 0.00000 0.00000 -0.11380 0.00000 0.00000 0.00000 -0.11380 0.00000 0.00000 -0.11380 0.00000 0.00000 0.00000 0.22760 0.00000 0.00000 0.22760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75412 *10**21 V / m**2 V20 TOT/SRF= -1.51911 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87706 0.00000 0.00000 0.87706 0.00000 0.00000 0.00000 0.87706 0.00000 0.00000 0.87706 0.00000 0.00000 0.00000 -1.75412 0.00000 0.00000 -1.75412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.835 0.000 0.000 -543.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.486 0.000 0.000 -156.486 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901649E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901649E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :DEN : DENSITY INTEGRALS = -6269.138261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31601 -0.56182 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970528 -3.5970528 -3.5918497 -3.5918497 -3.5869907 :EIG00006: -3.5858563 -3.4738493 -3.4735682 -2.2207242 -2.2206092 :EIG00011: -2.2200146 -2.2199933 -2.2199668 -2.2199668 -2.2198766 :EIG00016: -2.2198766 -2.2189802 -2.2189420 -1.4116509 -1.4116509 :EIG00021: -1.4104208 -1.4100635 -1.4100635 -1.4087777 -0.5270454 :EIG00026: -0.4353875 -0.0143279 0.0532260 0.0977929 0.0977929 :EIG00031: 0.1387957 0.1765740 0.1765740 0.2459059 0.2478480 :EIG00036: 0.2869589 0.3135447 0.3135447 0.3300495 0.4281296 :EIG00041: 0.4752730 0.5163663 0.5163663 0.6301002 0.6611256 :EIG00046: 0.7265436 0.7983277 0.7983277 0.8242814 0.9734694 :EIG00051: 1.0542351 1.1097731 1.1259627 1.1259627 1.1567218 :EIG00056: 1.1567218 1.2009979 1.2391290 1.2898478 1.4046485 :EIG00061: 1.4046485 1.4630254 1.4630254 1.4714097 1.5007672 :EIG00066: 1.5787843 1.5993764 1.6441990 1.6441990 1.7027704 :EIG00071: 1.7305976 1.8856612 1.9289753 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136474 2.00000000 :BAN00031: 31 0.107379 0.179222 2.00000000 :BAN00032: 32 0.126230 0.179222 2.00000000 :BAN00033: 33 0.158849 0.212219 2.00000000 :BAN00034: 34 0.182605 0.247172 2.00000000 :BAN00035: 35 0.188261 0.284095 2.00000000 :BAN00036: 36 0.189475 0.286965 2.00000000 :BAN00037: 37 0.238501 0.315347 1.92240949 :BAN00038: 38 0.238501 0.315783 1.89215697 :BAN00039: 39 0.268248 0.406303 0.10468461 :BAN00040: 40 0.268444 0.429875 0.08073989 :BAN00041: 41 0.351696 0.512938 0.00000000 :BAN00042: 42 0.351696 0.516366 0.00000000 :BAN00043: 43 0.515073 0.681165 0.00000000 :BAN00044: 44 0.538899 0.751360 0.00000000 :BAN00045: 45 0.615248 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3388 1.2580 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196333 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735220 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490161 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985984003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492497410 Ry :2S 001: 2S -59.416090748 Ry :2PP001: 2P* -51.118365284 Ry :2P 001: 2P -50.200937159 Ry :3S 001: 3S -6.085409264 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.061 0.000 0.000 426.061 :1S 002: 1S -860.325504235 Ry :2S 002: 2S -108.457626521 Ry :2PP002: 2P* -96.814217288 Ry :2P 002: 2P -94.126927773 Ry :3S 002: 3S -13.214219172 Ry :3PP002: 3P* -9.303159921 Ry :3P 002: 3P -8.934099185 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265998145 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838583 0.000000 14883.123067 14888.961650 :RTO002: 2 39.080895 0.000000 34991.585520 35030.666415 :RTO003: 3 50.243896 0.000000 823.004745 873.248641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0003411 for atom 1 spin 1) 0.0001357 :BIG check (qbig,qrms,qtot) 0.114D-03 0.141D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000451 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001029 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.9812 Expected 0.0993 Next 0.0698 All 0.9762 :INFO : Bounds 0.462D-01 0.200D+00 0.143D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 4.621 RED 0.981 PRED 0.099 NEXT 0.070 :INFO : DMIXM and Projections 0.462D-01 0.698D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.436D-04 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.239D-03 ANGLE= 125.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478700 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.774 0.000 0.000 -117.774 partial forces :FOR003: 3.ATOM 97.810 0.000 0.000 -97.810 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.774 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.810 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.774000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.810000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22925 *10**21 V / m**2 V20 TOT/SRF= 0.19853 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11462 0.00000 0.00000 -0.11462 0.00000 0.00000 0.00000 -0.11462 0.00000 0.00000 -0.11462 0.00000 0.00000 0.00000 0.22925 0.00000 0.00000 0.22925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75487 *10**21 V / m**2 V20 TOT/SRF= -1.51976 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87743 0.00000 0.00000 0.87743 0.00000 0.00000 0.00000 0.87743 0.00000 0.00000 0.87743 0.00000 0.00000 0.00000 -1.75487 0.00000 0.00000 -1.75487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51196 *10**21 V / m**2 V20 TOT/SRF= -0.44337 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25598 0.00000 0.00000 0.25598 0.00000 0.00000 0.00000 0.25598 0.00000 0.00000 0.25598 0.00000 0.00000 0.00000 -0.51196 0.00000 0.00000 -0.51196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.079 0.000 0.000 -544.079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.462 0.000 0.000 -156.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901725E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901725E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274635E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274635E-01 :DEN : DENSITY INTEGRALS = -6269.137477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39353 v5,v5c,v5x -1.31601 -0.56182 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970550 -3.5970550 -3.5918519 -3.5918519 -3.5870064 :EIG00006: -3.5858720 -3.4738418 -3.4735607 -2.2207338 -2.2206189 :EIG00011: -2.2200242 -2.2200029 -2.2199762 -2.2199762 -2.2198859 :EIG00016: -2.2198859 -2.2189894 -2.2189512 -1.4116434 -1.4116434 :EIG00021: -1.4104129 -1.4100560 -1.4100560 -1.4087698 -0.5270481 :EIG00026: -0.4353910 -0.0143283 0.0532264 0.0977874 0.0977874 :EIG00031: 0.1387966 0.1765695 0.1765695 0.2458963 0.2478410 :EIG00036: 0.2869589 0.3135394 0.3135394 0.3300498 0.4281290 :EIG00041: 0.4752743 0.5163612 0.5163612 0.6300997 0.6611240 :EIG00046: 0.7265417 0.7983298 0.7983298 0.8242808 0.9734740 :EIG00051: 1.0542376 1.1097738 1.1259630 1.1259630 1.1567232 :EIG00056: 1.1567232 1.2009980 1.2391283 1.2898482 1.4046481 :EIG00061: 1.4046481 1.4630258 1.4630258 1.4714108 1.5007670 :EIG00066: 1.5787857 1.5993754 1.6442027 1.6442027 1.7027732 :EIG00071: 1.7305987 1.8856639 1.9289760 1.9375153 1.9375153 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136472 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126226 0.179223 2.00000000 :BAN00033: 33 0.158846 0.212216 2.00000000 :BAN00034: 34 0.182601 0.247162 2.00000000 :BAN00035: 35 0.188257 0.284088 2.00000000 :BAN00036: 36 0.189469 0.286965 2.00000000 :BAN00037: 37 0.238494 0.315341 1.92241913 :BAN00038: 38 0.238494 0.315778 1.89216058 :BAN00039: 39 0.268239 0.406300 0.10468791 :BAN00040: 40 0.268435 0.429874 0.08073237 :BAN00041: 41 0.351692 0.512933 0.00000000 :BAN00042: 42 0.351692 0.516361 0.00000000 :BAN00043: 43 0.515074 0.681168 0.00000000 :BAN00044: 44 0.538902 0.751359 0.00000000 :BAN00045: 45 0.615247 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3389 1.2580 1.2028 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.192163 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735252 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490154 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986226168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492506072 Ry :2S 001: 2S -59.416101524 Ry :2PP001: 2P* -51.118375876 Ry :2P 001: 2P -50.200947765 Ry :3S 001: 3S -6.085416379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.203 0.000 0.000 426.203 :1S 002: 1S -860.325516038 Ry :2S 002: 2S -108.457637044 Ry :2PP002: 2P* -96.814227978 Ry :2P 002: 2P -94.126938439 Ry :3S 002: 3S -13.214228965 Ry :3PP002: 3P* -9.303169683 Ry :3P 002: 3P -8.934108926 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265983903 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838565 0.000000 14883.122933 14888.961499 :RTO002: 2 39.081048 0.000000 34991.585386 35030.666434 :RTO003: 3 50.243774 0.000000 823.004731 873.248504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478700 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000360 :DIS : CHARGE DISTANCE ( 0.0003869 for atom 1 spin 1) 0.0001464 :BIG check (qbig,qrms,qtot) 0.129D-03 0.159D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000483 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001146 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0933 Expected 0.0698 Next 0.0532 All 1.1129 :INFO : Bounds 0.416D-01 0.200D+00 0.188D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.597 RED 1.093 PRED 0.070 NEXT 0.053 :INFO : DMIXM and Projections 0.416D-01 0.532D-01 :DIRP : |BROYD|= 0.612D-04 |PRATT|= 0.417D-04 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.957D-04 |PRATT|= 0.238D-03 ANGLE= 113.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.876 0.000 0.000 -117.876 partial forces :FOR003: 3.ATOM 97.790 0.000 0.000 -97.790 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.876 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.790 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.876000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.790000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22963 *10**21 V / m**2 V20 TOT/SRF= 0.19886 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11481 0.00000 0.00000 -0.11481 0.00000 0.00000 0.00000 -0.11481 0.00000 0.00000 -0.11481 0.00000 0.00000 0.00000 0.22963 0.00000 0.00000 0.22963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75535 *10**21 V / m**2 V20 TOT/SRF= -1.52018 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87768 0.00000 0.00000 0.87768 0.00000 0.00000 0.00000 0.87768 0.00000 0.00000 0.87768 0.00000 0.00000 0.00000 -1.75535 0.00000 0.00000 -1.75535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51206 *10**21 V / m**2 V20 TOT/SRF= -0.44345 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 -0.51206 0.00000 0.00000 -0.51206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.140 0.000 0.000 -544.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.456 0.000 0.000 -156.456 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274670E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274670E-01 :DEN : DENSITY INTEGRALS = -6269.137374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39353 v5,v5c,v5x -1.31600 -0.56182 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970537 -3.5970537 -3.5918506 -3.5918506 -3.5870087 :EIG00006: -3.5858743 -3.4738403 -3.4735592 -2.2207365 -2.2206216 :EIG00011: -2.2200269 -2.2200056 -2.2199787 -2.2199787 -2.2198884 :EIG00016: -2.2198884 -2.2189918 -2.2189537 -1.4116420 -1.4116420 :EIG00021: -1.4104112 -1.4100546 -1.4100546 -1.4087681 -0.5270484 :EIG00026: -0.4353916 -0.0143277 0.0532277 0.0977870 0.0977870 :EIG00031: 0.1387983 0.1765692 0.1765692 0.2458952 0.2478403 :EIG00036: 0.2869607 0.3135393 0.3135393 0.3300516 0.4281294 :EIG00041: 0.4752752 0.5163605 0.5163605 0.6301003 0.6611244 :EIG00046: 0.7265413 0.7983306 0.7983306 0.8242813 0.9734770 :EIG00051: 1.0542387 1.1097744 1.1259636 1.1259636 1.1567240 :EIG00056: 1.1567240 1.2009981 1.2391282 1.2898478 1.4046481 :EIG00061: 1.4046481 1.4630260 1.4630260 1.4714117 1.5007677 :EIG00066: 1.5787865 1.5993754 1.6442040 1.6442040 1.7027750 :EIG00071: 1.7305992 1.8856652 1.9289761 1.9375160 1.9375160 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083852 0.136472 2.00000000 :BAN00031: 31 0.107375 0.179224 2.00000000 :BAN00032: 32 0.126227 0.179224 2.00000000 :BAN00033: 33 0.158846 0.212217 2.00000000 :BAN00034: 34 0.182602 0.247161 2.00000000 :BAN00035: 35 0.188257 0.284087 2.00000000 :BAN00036: 36 0.189469 0.286967 2.00000000 :BAN00037: 37 0.238494 0.315341 1.92242061 :BAN00038: 38 0.238494 0.315778 1.89216021 :BAN00039: 39 0.268239 0.406299 0.10468850 :BAN00040: 40 0.268435 0.429875 0.08073068 :BAN00041: 41 0.351692 0.512933 0.00000000 :BAN00042: 42 0.351692 0.516361 0.00000000 :BAN00043: 43 0.515075 0.681169 0.00000000 :BAN00044: 44 0.538903 0.751360 0.00000000 :BAN00045: 45 0.615247 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3181 0.0000 1.3389 1.2580 1.2028 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.191077 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735208 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986248543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492504420 Ry :2S 001: 2S -59.416101245 Ry :2PP001: 2P* -51.118375432 Ry :2P 001: 2P -50.200947334 Ry :3S 001: 3S -6.085416345 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.236 0.000 0.000 426.236 :1S 002: 1S -860.325519547 Ry :2S 002: 2S -108.457640076 Ry :2PP002: 2P* -96.814231075 Ry :2P 002: 2P -94.126941527 Ry :3S 002: 3S -13.214231635 Ry :3PP002: 3P* -9.303172344 Ry :3P 002: 3P -8.934111578 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265980874 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838556 0.000000 14883.122909 14888.961465 :RTO002: 2 39.081091 0.000000 34991.585321 35030.666412 :RTO003: 3 50.243750 0.000000 823.004721 873.248471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000107 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0003908 for atom 1 spin 1) 0.0001465 :BIG check (qbig,qrms,qtot) 0.130D-03 0.160D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000497 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001163 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 1.0212 Expected 0.0532 Next 0.0519 All 1.0149 :INFO : Bounds 0.409D-01 0.200D+00 0.193D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 4.569 RED 1.021 PRED 0.053 NEXT 0.052 :INFO : DMIXM and Projections 0.409D-01 0.519D-01 :DIRP : |BROYD|= 0.208D-04 |PRATT|= 0.420D-04 ANGLE= 111.3 DEGREES :DIRB : |BROYD|= 0.319D-04 |PRATT|= 0.238D-03 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.904 0.000 0.000 -117.904 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.904 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.904000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22980 *10**21 V / m**2 V20 TOT/SRF= 0.19901 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11490 0.00000 0.00000 -0.11490 0.00000 0.00000 0.00000 -0.11490 0.00000 0.00000 -0.11490 0.00000 0.00000 0.00000 0.22980 0.00000 0.00000 0.22980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75557 *10**21 V / m**2 V20 TOT/SRF= -1.52037 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87778 0.00000 0.00000 0.87778 0.00000 0.00000 0.00000 0.87778 0.00000 0.00000 0.87778 0.00000 0.00000 0.00000 -1.75557 0.00000 0.00000 -1.75557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51209 *10**21 V / m**2 V20 TOT/SRF= -0.44348 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 -0.51209 0.00000 0.00000 -0.51209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.150 0.000 0.000 -544.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.454 0.000 0.000 -156.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901675E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274684E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274684E-01 :DEN : DENSITY INTEGRALS = -6269.137365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39353 v5,v5c,v5x -1.31600 -0.56182 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60171 v5,v5c,v5x 0.03483 0.63653 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970531 -3.5970531 -3.5918500 -3.5918500 -3.5870091 :EIG00006: -3.5858747 -3.4738402 -3.4735591 -2.2207371 -2.2206222 :EIG00011: -2.2200275 -2.2200061 -2.2199791 -2.2199791 -2.2198889 :EIG00016: -2.2198889 -2.2189923 -2.2189541 -1.4116419 -1.4116419 :EIG00021: -1.4104110 -1.4100545 -1.4100545 -1.4087679 -0.5270483 :EIG00026: -0.4353917 -0.0143275 0.0532282 0.0977871 0.0977871 :EIG00031: 0.1387990 0.1765692 0.1765692 0.2458949 0.2478402 :EIG00036: 0.2869614 0.3135394 0.3135394 0.3300523 0.4281296 :EIG00041: 0.4752755 0.5163604 0.5163604 0.6301005 0.6611246 :EIG00046: 0.7265412 0.7983308 0.7983308 0.8242815 0.9734780 :EIG00051: 1.0542391 1.1097747 1.1259637 1.1259637 1.1567242 :EIG00056: 1.1567242 1.2009981 1.2391281 1.2898476 1.4046481 :EIG00061: 1.4046481 1.4630260 1.4630260 1.4714120 1.5007679 :EIG00066: 1.5787868 1.5993754 1.6442043 1.6442043 1.7027757 :EIG00071: 1.7305994 1.8856656 1.9289760 1.9375163 1.9375163 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083852 0.136472 2.00000000 :BAN00031: 31 0.107375 0.179224 2.00000000 :BAN00032: 32 0.126227 0.179224 2.00000000 :BAN00033: 33 0.158846 0.212218 2.00000000 :BAN00034: 34 0.182602 0.247161 2.00000000 :BAN00035: 35 0.188257 0.284087 2.00000000 :BAN00036: 36 0.189469 0.286967 2.00000000 :BAN00037: 37 0.238494 0.315341 1.92242101 :BAN00038: 38 0.238494 0.315778 1.89216005 :BAN00039: 39 0.268239 0.406300 0.10468871 :BAN00040: 40 0.268435 0.429875 0.08073023 :BAN00041: 41 0.351692 0.512932 0.00000000 :BAN00042: 42 0.351692 0.516360 0.00000000 :BAN00043: 43 0.515075 0.681169 0.00000000 :BAN00044: 44 0.538904 0.751360 0.00000000 :BAN00045: 45 0.615247 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3181 0.0000 1.3389 1.2580 1.2028 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.190770 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735196 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490170 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986249820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492503302 Ry :2S 001: 2S -59.416100640 Ry :2PP001: 2P* -51.118374760 Ry :2P 001: 2P -50.200946669 Ry :3S 001: 3S -6.085416095 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.241 0.000 0.000 426.241 :1S 002: 1S -860.325520452 Ry :2S 002: 2S -108.457640831 Ry :2PP002: 2P* -96.814231854 Ry :2P 002: 2P -94.126942303 Ry :3S 002: 3S -13.214232181 Ry :3PP002: 3P* -9.303172888 Ry :3P 002: 3P -8.934112119 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265980695 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838553 0.000000 14883.122917 14888.961470 :RTO002: 2 39.081099 0.000000 34991.585306 35030.666406 :RTO003: 3 50.243749 0.000000 823.004718 873.248467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478636 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0003911 for atom 1 spin 1) 0.0001467 :BIG check (qbig,qrms,qtot) 0.130D-03 0.161D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000502 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001166 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 1.0068 Expected 0.0519 Next 0.0417 All 1.0032 :INFO : Bounds 0.408D-01 0.200D+00 0.240D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 4.543 RED 1.007 PRED 0.052 NEXT 0.042 :INFO : DMIXM and Projections 0.408D-01 0.417D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.421D-04 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.238D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.909 0.000 0.000 -117.909 partial forces :FOR003: 3.ATOM 97.782 0.000 0.000 -97.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.909 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.782000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22733 *10**21 V / m**2 V20 TOT/SRF= 0.19688 -0.01888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11367 0.00000 0.00000 -0.11367 0.00000 0.00000 0.00000 -0.11367 0.00000 0.00000 -0.11367 0.00000 0.00000 0.00000 0.22733 0.00000 0.00000 0.22733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75394 *10**21 V / m**2 V20 TOT/SRF= -1.51896 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87697 0.00000 0.00000 0.87697 0.00000 0.00000 0.00000 0.87697 0.00000 0.00000 0.87697 0.00000 0.00000 0.00000 -1.75394 0.00000 0.00000 -1.75394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51193 *10**21 V / m**2 V20 TOT/SRF= -0.44334 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25597 0.00000 0.00000 0.25597 0.00000 0.00000 0.00000 0.25597 0.00000 0.00000 0.25597 0.00000 0.00000 0.00000 -0.51193 0.00000 0.00000 -0.51193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.176 0.000 0.000 -544.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.463 0.000 0.000 -156.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274623E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274623E-01 :DEN : DENSITY INTEGRALS = -6269.137583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39353 v5,v5c,v5x -1.31601 -0.56182 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970541 -3.5970541 -3.5918510 -3.5918510 -3.5870007 :EIG00006: -3.5858662 -3.4738384 -3.4735572 -2.2207357 -2.2206208 :EIG00011: -2.2200261 -2.2200048 -2.2199784 -2.2199784 -2.2198882 :EIG00016: -2.2198882 -2.2189918 -2.2189536 -1.4116399 -1.4116399 :EIG00021: -1.4104093 -1.4100525 -1.4100525 -1.4087662 -0.5270484 :EIG00026: -0.4353916 -0.0143278 0.0532265 0.0977895 0.0977895 :EIG00031: 0.1387972 0.1765708 0.1765708 0.2459004 0.2478442 :EIG00036: 0.2869592 0.3135419 0.3135419 0.3300501 0.4281289 :EIG00041: 0.4752744 0.5163624 0.5163624 0.6301003 0.6611256 :EIG00046: 0.7265434 0.7983301 0.7983301 0.8242813 0.9734743 :EIG00051: 1.0542381 1.1097739 1.1259639 1.1259639 1.1567235 :EIG00056: 1.1567235 1.2009986 1.2391291 1.2898483 1.4046488 :EIG00061: 1.4046488 1.4630272 1.4630272 1.4714118 1.5007686 :EIG00066: 1.5787863 1.5993771 1.6442034 1.6442034 1.7027737 :EIG00071: 1.7305991 1.8856648 1.9289767 1.9375155 1.9375155 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136472 2.00000000 :BAN00031: 31 0.107376 0.179223 2.00000000 :BAN00032: 32 0.126228 0.179223 2.00000000 :BAN00033: 33 0.158847 0.212218 2.00000000 :BAN00034: 34 0.182604 0.247166 2.00000000 :BAN00035: 35 0.188259 0.284091 2.00000000 :BAN00036: 36 0.189472 0.286965 2.00000000 :BAN00037: 37 0.238497 0.315344 1.92241602 :BAN00038: 38 0.238497 0.315780 1.89215971 :BAN00039: 39 0.268243 0.406301 0.10468798 :BAN00040: 40 0.268439 0.429874 0.08073629 :BAN00041: 41 0.351693 0.512934 0.00000000 :BAN00042: 42 0.351693 0.516362 0.00000000 :BAN00043: 43 0.515074 0.681168 0.00000000 :BAN00044: 44 0.538902 0.751360 0.00000000 :BAN00045: 45 0.615248 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3389 1.2580 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193660 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735302 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490160 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986147565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492505004 Ry :2S 001: 2S -59.416100070 Ry :2PP001: 2P* -51.118374491 Ry :2P 001: 2P -50.200946373 Ry :3S 001: 3S -6.085413829 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.266 0.000 0.000 426.266 :1S 002: 1S -860.325516135 Ry :2S 002: 2S -108.457637309 Ry :2PP002: 2P* -96.814228167 Ry :2P 002: 2P -94.126938637 Ry :3S 002: 3S -13.214231133 Ry :3PP002: 3P* -9.303171849 Ry :3P 002: 3P -8.934111123 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.671 0.000 0.000 58.671 :1S 003: 1S -75.265975684 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838551 0.000000 14883.122669 14888.961220 :RTO002: 2 39.081118 0.000000 34991.585230 35030.666347 :RTO003: 3 50.243718 0.000000 823.004733 873.248452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478682 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000340 :DIS : CHARGE DISTANCE ( 0.0003749 for atom 1 spin 1) 0.0001391 :BIG check (qbig,qrms,qtot) 0.125D-03 0.154D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000462 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001105 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9340 Expected 0.0417 Next 0.0423 All 0.9463 :INFO : Bounds 0.431D-01 0.200D+00 0.236D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 0.934 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.431D-01 0.423D-01 :DIRP : |BROYD|= 0.406D-04 |PRATT|= 0.408D-04 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.983D-04 |PRATT|= 0.238D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.910 0.000 0.000 -117.910 partial forces :FOR003: 3.ATOM 97.792 0.000 0.000 -97.792 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.910 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.792 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.792000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.22616 *10**21 V / m**2 V20 TOT/SRF= 0.19586 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11308 0.00000 0.00000 -0.11308 0.00000 0.00000 0.00000 -0.11308 0.00000 0.00000 -0.11308 0.00000 0.00000 0.00000 0.22616 0.00000 0.00000 0.22616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75335 *10**21 V / m**2 V20 TOT/SRF= -1.51845 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87668 0.00000 0.00000 0.87668 0.00000 0.00000 0.00000 0.87668 0.00000 0.00000 0.87668 0.00000 0.00000 0.00000 -1.75335 0.00000 0.00000 -1.75335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51187 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 0.25593 0.00000 0.00000 0.25593 0.00000 0.00000 0.00000 -0.51187 0.00000 0.00000 -0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.150 0.000 0.000 -544.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.468 0.000 0.000 -156.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902079E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274609E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274609E-01 :DEN : DENSITY INTEGRALS = -6269.137916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39353 v5,v5c,v5x -1.31601 -0.56182 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970522 -3.5970522 -3.5918491 -3.5918491 -3.5869937 :EIG00006: -3.5858593 -3.4738396 -3.4735584 -2.2207333 -2.2206183 :EIG00011: -2.2200237 -2.2200023 -2.2199761 -2.2199761 -2.2198859 :EIG00016: -2.2198859 -2.2189896 -2.2189514 -1.4116411 -1.4116411 :EIG00021: -1.4104106 -1.4100536 -1.4100536 -1.4087675 -0.5270476 :EIG00026: -0.4353907 -0.0143273 0.0532269 0.0977922 0.0977922 :EIG00031: 0.1387979 0.1765728 0.1765728 0.2459050 0.2478476 :EIG00036: 0.2869601 0.3135446 0.3135446 0.3300511 0.4281294 :EIG00041: 0.4752743 0.5163645 0.5163645 0.6301011 0.6611268 :EIG00046: 0.7265445 0.7983298 0.7983298 0.8242818 0.9734732 :EIG00051: 1.0542377 1.1097740 1.1259643 1.1259643 1.1567233 :EIG00056: 1.1567233 1.2009989 1.2391296 1.2898484 1.4046493 :EIG00061: 1.4046493 1.4630276 1.4630276 1.4714119 1.5007693 :EIG00066: 1.5787864 1.5993780 1.6442027 1.6442027 1.7027733 :EIG00071: 1.7305991 1.8856645 1.9289769 1.9375152 1.9375152 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136473 2.00000000 :BAN00031: 31 0.107378 0.179223 2.00000000 :BAN00032: 32 0.126230 0.179223 2.00000000 :BAN00033: 33 0.158848 0.212220 2.00000000 :BAN00034: 34 0.182606 0.247171 2.00000000 :BAN00035: 35 0.188262 0.284094 2.00000000 :BAN00036: 36 0.189475 0.286966 2.00000000 :BAN00037: 37 0.238501 0.315346 1.92241023 :BAN00038: 38 0.238501 0.315783 1.89215544 :BAN00039: 39 0.268247 0.406303 0.10468497 :BAN00040: 40 0.268443 0.429875 0.08073837 :BAN00041: 41 0.351696 0.512936 0.00000000 :BAN00042: 42 0.351696 0.516365 0.00000000 :BAN00043: 43 0.515074 0.681167 0.00000000 :BAN00044: 44 0.538902 0.751360 0.00000000 :BAN00045: 45 0.615249 0.784062 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3388 1.2580 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195239 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735295 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986027806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492500359 Ry :2S 001: 2S -59.416095098 Ry :2PP001: 2P* -51.118369539 Ry :2P 001: 2P -50.200941420 Ry :3S 001: 3S -6.085410115 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.255 0.000 0.000 426.255 :1S 002: 1S -860.325512174 Ry :2S 002: 2S -108.457633824 Ry :2PP002: 2P* -96.814224596 Ry :2P 002: 2P -94.126935077 Ry :3S 002: 3S -13.214228738 Ry :3PP002: 3P* -9.303169464 Ry :3P 002: 3P -8.934108758 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.671 0.000 0.000 58.671 :1S 003: 1S -75.265977281 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838551 0.000000 14883.122576 14888.961127 :RTO002: 2 39.081099 0.000000 34991.585195 35030.666294 :RTO003: 3 50.243738 0.000000 823.004737 873.248475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0003543 for atom 1 spin 1) 0.0001307 :BIG check (qbig,qrms,qtot) 0.118D-03 0.145D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000444 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001052 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9559 Expected 0.0423 Next 0.0411 All 0.9522 :INFO : Bounds 0.453D-01 0.200D+00 0.243D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.502 RED 0.956 PRED 0.042 NEXT 0.041 :INFO : DMIXM and Projections 0.453D-01 0.411D-01 :DIRP : |BROYD|= 0.402D-04 |PRATT|= 0.409D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.238D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804865 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478659 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.895 0.000 0.000 -117.895 partial forces :FOR003: 3.ATOM 97.797 0.000 0.000 -97.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.895 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.797000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22466 *10**21 V / m**2 V20 TOT/SRF= 0.19456 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11233 0.00000 0.00000 -0.11233 0.00000 0.00000 0.00000 -0.11233 0.00000 0.00000 -0.11233 0.00000 0.00000 0.00000 0.22466 0.00000 0.00000 0.22466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75281 *10**21 V / m**2 V20 TOT/SRF= -1.51798 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87640 0.00000 0.00000 0.87640 0.00000 0.00000 0.00000 0.87640 0.00000 0.00000 0.87640 0.00000 0.00000 0.00000 -1.75281 0.00000 0.00000 -1.75281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51184 *10**21 V / m**2 V20 TOT/SRF= -0.44327 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 -0.51184 0.00000 0.00000 -0.51184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.192 0.000 0.000 -544.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.462 0.000 0.000 -156.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274613E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274613E-01 :DEN : DENSITY INTEGRALS = -6269.138208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41200 -0.39353 v5,v5c,v5x -1.31601 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970513 -3.5970513 -3.5918482 -3.5918482 -3.5869877 :EIG00006: -3.5858532 -3.4738399 -3.4735588 -2.2207312 -2.2206162 :EIG00011: -2.2200216 -2.2200003 -2.2199742 -2.2199742 -2.2198840 :EIG00016: -2.2198840 -2.2189876 -2.2189495 -1.4116414 -1.4116414 :EIG00021: -1.4104109 -1.4100540 -1.4100540 -1.4087678 -0.5270471 :EIG00026: -0.4353899 -0.0143265 0.0532267 0.0977941 0.0977941 :EIG00031: 0.1387977 0.1765742 0.1765742 0.2459087 0.2478508 :EIG00036: 0.2869600 0.3135467 0.3135467 0.3300511 0.4281300 :EIG00041: 0.4752749 0.5163665 0.5163665 0.6301014 0.6611282 :EIG00046: 0.7265457 0.7983301 0.7983301 0.8242825 0.9734739 :EIG00051: 1.0542378 1.1097747 1.1259642 1.1259642 1.1567238 :EIG00056: 1.1567238 1.2009995 1.2391301 1.2898490 1.4046502 :EIG00061: 1.4046502 1.4630280 1.4630280 1.4714129 1.5007695 :EIG00066: 1.5787868 1.5993787 1.6442029 1.6442029 1.7027739 :EIG00071: 1.7305995 1.8856644 1.9289771 1.9375154 1.9375154 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136474 2.00000000 :BAN00031: 31 0.107380 0.179223 2.00000000 :BAN00032: 32 0.126231 0.179223 2.00000000 :BAN00033: 33 0.158849 0.212221 2.00000000 :BAN00034: 34 0.182608 0.247174 2.00000000 :BAN00035: 35 0.188264 0.284097 2.00000000 :BAN00036: 36 0.189477 0.286966 2.00000000 :BAN00037: 37 0.238504 0.315348 1.92241010 :BAN00038: 38 0.238504 0.315785 1.89215883 :BAN00039: 39 0.268250 0.406304 0.10468739 :BAN00040: 40 0.268446 0.429876 0.08074369 :BAN00041: 41 0.351698 0.512938 0.00000000 :BAN00042: 42 0.351698 0.516366 0.00000000 :BAN00043: 43 0.515075 0.681168 0.00000000 :BAN00044: 44 0.538902 0.751361 0.00000000 :BAN00045: 45 0.615250 0.784062 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3388 1.2580 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196827 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735285 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985926858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492495543 Ry :2S 001: 2S -59.416090592 Ry :2PP001: 2P* -51.118364969 Ry :2P 001: 2P -50.200936856 Ry :3S 001: 3S -6.085407372 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.283 0.000 0.000 426.283 :1S 002: 1S -860.325508933 Ry :2S 002: 2S -108.457630852 Ry :2PP002: 2P* -96.814221569 Ry :2P 002: 2P -94.126932057 Ry :3S 002: 3S -13.214226665 Ry :3PP002: 3P* -9.303167401 Ry :3P 002: 3P -8.934106713 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.670 0.000 0.000 58.670 :1S 003: 1S -75.265978019 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838557 0.000000 14883.122441 14888.960998 :RTO002: 2 39.081084 0.000000 34991.585110 35030.666193 :RTO003: 3 50.243746 0.000000 823.004736 873.248483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804865 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478659 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0003385 for atom 1 spin 1) 0.0001247 :BIG check (qbig,qrms,qtot) 0.113D-03 0.139D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000424 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001004 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9545 Expected 0.0411 Next 0.0409 All 0.9546 :INFO : Bounds 0.474D-01 0.200D+00 0.245D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.481 RED 0.955 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.474D-01 0.409D-01 :DIRP : |BROYD|= 0.615D-04 |PRATT|= 0.407D-04 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.238D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.909 0.000 0.000 -117.909 partial forces :FOR003: 3.ATOM 97.792 0.000 0.000 -97.792 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.909 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.792 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.792000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.22233 *10**21 V / m**2 V20 TOT/SRF= 0.19254 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11116 0.00000 0.00000 -0.11116 0.00000 0.00000 0.00000 -0.11116 0.00000 0.00000 -0.11116 0.00000 0.00000 0.00000 0.22233 0.00000 0.00000 0.22233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75196 *10**21 V / m**2 V20 TOT/SRF= -1.51724 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87598 0.00000 0.00000 0.87598 0.00000 0.00000 0.00000 0.87598 0.00000 0.00000 0.87598 0.00000 0.00000 0.00000 -1.75196 0.00000 0.00000 -1.75196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44323 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.264 0.000 0.000 -544.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.451 0.000 0.000 -156.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179953E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274619E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274619E-01 :DEN : DENSITY INTEGRALS = -6269.138599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39353 v5,v5c,v5x -1.31602 -0.56183 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970508 -3.5970508 -3.5918476 -3.5918476 -3.5869789 :EIG00006: -3.5858444 -3.4738401 -3.4735590 -2.2207282 -2.2206133 :EIG00011: -2.2200187 -2.2199974 -2.2199714 -2.2199714 -2.2198812 :EIG00016: -2.2198812 -2.2189850 -2.2189468 -1.4116416 -1.4116416 :EIG00021: -1.4104112 -1.4100542 -1.4100542 -1.4087681 -0.5270465 :EIG00026: -0.4353888 -0.0143255 0.0532259 0.0977967 0.0977967 :EIG00031: 0.1387966 0.1765761 0.1765761 0.2459140 0.2478554 :EIG00036: 0.2869590 0.3135495 0.3135495 0.3300503 0.4281308 :EIG00041: 0.4752759 0.5163693 0.5163693 0.6301015 0.6611303 :EIG00046: 0.7265474 0.7983304 0.7983304 0.8242834 0.9734752 :EIG00051: 1.0542381 1.1097759 1.1259639 1.1259639 1.1567246 :EIG00056: 1.1567246 1.2010003 1.2391308 1.2898502 1.4046516 :EIG00061: 1.4046516 1.4630287 1.4630287 1.4714145 1.5007695 :EIG00066: 1.5787873 1.5993797 1.6442033 1.6442033 1.7027750 :EIG00071: 1.7306001 1.8856643 1.9289775 1.9375157 1.9375157 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136475 2.00000000 :BAN00031: 31 0.107382 0.179223 2.00000000 :BAN00032: 32 0.126232 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212222 2.00000000 :BAN00034: 34 0.182609 0.247180 2.00000000 :BAN00035: 35 0.188266 0.284102 2.00000000 :BAN00036: 36 0.189481 0.286965 2.00000000 :BAN00037: 37 0.238508 0.315351 1.92240601 :BAN00038: 38 0.238508 0.315788 1.89215895 :BAN00039: 39 0.268254 0.406306 0.10468627 :BAN00040: 40 0.268451 0.429876 0.08074876 :BAN00041: 41 0.351700 0.512941 0.00000000 :BAN00042: 42 0.351700 0.516369 0.00000000 :BAN00043: 43 0.515076 0.681170 0.00000000 :BAN00044: 44 0.538904 0.751361 0.00000000 :BAN00045: 45 0.615252 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3388 1.2581 1.2028 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1466 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.199342 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735287 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490170 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985791992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492489329 Ry :2S 001: 2S -59.416084568 Ry :2PP001: 2P* -51.118358883 Ry :2P 001: 2P -50.200930776 Ry :3S 001: 3S -6.085403834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.330 0.000 0.000 426.330 :1S 002: 1S -860.325504717 Ry :2S 002: 2S -108.457626939 Ry :2PP002: 2P* -96.814217594 Ry :2P 002: 2P -94.126928091 Ry :3S 002: 3S -13.214223772 Ry :3PP002: 3P* -9.303164520 Ry :3P 002: 3P -8.934103853 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.667 0.000 0.000 58.667 :1S 003: 1S -75.265978895 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838570 0.000000 14883.122246 14888.960816 :RTO002: 2 39.081061 0.000000 34991.584991 35030.666052 :RTO003: 3 50.243755 0.000000 823.004735 873.248490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0003165 for atom 1 spin 1) 0.0001164 :BIG check (qbig,qrms,qtot) 0.105D-03 0.130D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000392 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000934 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.9278 Expected 0.0409 Next 0.1440 All 0.9302 :INFO : Bounds 0.510D-01 0.200D+00 0.695D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.060 RED 0.928 PRED 0.041 NEXT 0.144 :INFO : DMIXM and Projections 0.510D-01 0.144D+00 :DIRP : |BROYD|= 0.807D-03 |PRATT|= 0.457D-04 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.239D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894346 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.934 0.000 0.000 -117.934 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.934 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19448 *10**21 V / m**2 V20 TOT/SRF= 0.16843 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09724 0.00000 0.00000 -0.09724 0.00000 0.00000 0.00000 -0.09724 0.00000 0.00000 -0.09724 0.00000 0.00000 0.00000 0.19448 0.00000 0.00000 0.19448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74052 *10**21 V / m**2 V20 TOT/SRF= -1.50733 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87026 0.00000 0.00000 0.87026 0.00000 0.00000 0.00000 0.87026 0.00000 0.00000 0.87026 0.00000 0.00000 0.00000 -1.74052 0.00000 0.00000 -1.74052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51106 *10**21 V / m**2 V20 TOT/SRF= -0.44259 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51106 0.00000 0.00000 -0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.674 0.000 0.000 -544.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.402 0.000 0.000 -156.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274550E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274550E-01 :DEN : DENSITY INTEGRALS = -6269.143225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39354 v5,v5c,v5x -1.31607 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970428 -3.5970428 -3.5918395 -3.5918395 -3.5868620 :EIG00006: -3.5857274 -3.4738446 -3.4735635 -2.2206935 -2.2205785 :EIG00011: -2.2199844 -2.2199631 -2.2199403 -2.2199403 -2.2198501 :EIG00016: -2.2198501 -2.2189549 -2.2189168 -1.4116454 -1.4116454 :EIG00021: -1.4104167 -1.4100580 -1.4100580 -1.4087736 -0.5270393 :EIG00026: -0.4353763 -0.0143163 0.0532156 0.0978327 0.0978327 :EIG00031: 0.1387842 0.1766016 0.1766016 0.2459859 0.2479145 :EIG00036: 0.2869478 0.3135871 0.3135871 0.3300406 0.4281374 :EIG00041: 0.4752816 0.5164042 0.5164042 0.6301036 0.6611543 :EIG00046: 0.7265701 0.7983297 0.7983297 0.8242926 0.9734763 :EIG00051: 1.0542357 1.1097838 1.1259616 1.1259616 1.1567286 :EIG00056: 1.1567286 1.2010086 1.2391398 1.2898605 1.4046655 :EIG00061: 1.4046655 1.4630368 1.4630368 1.4714281 1.5007717 :EIG00066: 1.5787895 1.5993934 1.6442020 1.6442020 1.7027789 :EIG00071: 1.7306038 1.8856590 1.9289812 1.9375150 1.9375150 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136483 2.00000000 :BAN00031: 31 0.107409 0.179220 2.00000000 :BAN00032: 32 0.126252 0.179220 2.00000000 :BAN00033: 33 0.158865 0.212235 2.00000000 :BAN00034: 34 0.182636 0.247250 2.00000000 :BAN00035: 35 0.188295 0.284159 2.00000000 :BAN00036: 36 0.189525 0.286954 2.00000000 :BAN00037: 37 0.238561 0.315388 1.92234807 :BAN00038: 38 0.238561 0.315825 1.89215564 :BAN00039: 39 0.268313 0.406333 0.10467247 :BAN00040: 40 0.268509 0.429884 0.08081780 :BAN00041: 41 0.351727 0.512976 0.00000000 :BAN00042: 42 0.351727 0.516404 0.00000000 :BAN00043: 43 0.515081 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751366 0.00000000 :BAN00045: 45 0.615272 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2156 0.0277 2.1324 4.3182 0.0000 1.3386 1.2584 1.2030 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0992 6.1464 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.232747 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.735433 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490205 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984110696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8317635277 = 26.1219583851 sum_i Sigma_oo(i)*n(i)/2= 81.5935472737 *n/2= 81.6076380256 :EORB -0.702040663928 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492426555 Ry :2S 001: 2S -59.416015300 Ry :2PP001: 2P* -51.118290031 Ry :2P 001: 2P -50.200861894 Ry :3S 001: 3S -6.085356707 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.623 0.000 0.000 426.623 :1S 002: 1S -860.325453967 Ry :2S 002: 2S -108.457580898 Ry :2PP002: 2P* -96.814170670 Ry :2P 002: 2P -94.126881281 Ry :3S 002: 3S -13.214190360 Ry :3PP002: 3P* -9.303131241 Ry :3P 002: 3P -8.934070824 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265987097 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838681 0.000000 14883.120256 14888.958937 :RTO002: 2 39.080798 0.000000 34991.583976 35030.664774 :RTO003: 3 50.243869 0.000000 823.004773 873.248642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000343 for atom 1 spin 1) 0.0000253 :BIG check (qbig,qrms,qtot) 0.114D-04 0.189D-04 0.253D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000142 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.2688 Expected 0.1440 Next 0.9779 All 0.1289 :INFO : Bounds 0.102D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 0.269 PRED 0.144 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.299D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.773D-04 |PRATT|= 0.615D-04 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.051 0.000 0.000 -118.051 partial forces :FOR003: 3.ATOM 97.756 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.756000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19458 *10**21 V / m**2 V20 TOT/SRF= 0.16851 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09729 0.00000 0.00000 -0.09729 0.00000 0.00000 0.00000 -0.09729 0.00000 0.00000 -0.09729 0.00000 0.00000 0.00000 0.19458 0.00000 0.00000 0.19458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74063 *10**21 V / m**2 V20 TOT/SRF= -1.50743 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87031 0.00000 0.00000 0.87031 0.00000 0.00000 0.00000 0.87031 0.00000 0.00000 0.87031 0.00000 0.00000 0.00000 -1.74063 0.00000 0.00000 -1.74063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51112 *10**21 V / m**2 V20 TOT/SRF= -0.44265 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51112 0.00000 0.00000 -0.51112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.677 0.000 0.000 -544.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.394 0.000 0.000 -156.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903867E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903867E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274567E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274567E-01 :DEN : DENSITY INTEGRALS = -6269.142870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41201 -0.39353 v5,v5c,v5x -1.31607 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970437 -3.5970437 -3.5918404 -3.5918404 -3.5868620 :EIG00006: -3.5857275 -3.4738426 -3.4735615 -2.2206975 -2.2205825 :EIG00011: -2.2199884 -2.2199671 -2.2199444 -2.2199444 -2.2198542 :EIG00016: -2.2198542 -2.2189591 -2.2189209 -1.4116434 -1.4116434 :EIG00021: -1.4104148 -1.4100560 -1.4100560 -1.4087717 -0.5270408 :EIG00026: -0.4353774 -0.0143170 0.0532141 0.0978319 0.0978319 :EIG00031: 0.1387827 0.1766005 0.1766005 0.2459856 0.2479146 :EIG00036: 0.2869466 0.3135863 0.3135863 0.3300394 0.4281367 :EIG00041: 0.4752818 0.5164037 0.5164037 0.6301025 0.6611545 :EIG00046: 0.7265700 0.7983295 0.7983295 0.8242922 0.9734782 :EIG00051: 1.0542357 1.1097836 1.1259604 1.1259604 1.1567288 :EIG00056: 1.1567288 1.2010084 1.2391391 1.2898605 1.4046652 :EIG00061: 1.4046652 1.4630364 1.4630364 1.4714290 1.5007702 :EIG00066: 1.5787893 1.5993927 1.6442029 1.6442029 1.7027799 :EIG00071: 1.7306036 1.8856587 1.9289808 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083845 0.136482 2.00000000 :BAN00031: 31 0.107408 0.179219 2.00000000 :BAN00032: 32 0.126250 0.179219 2.00000000 :BAN00033: 33 0.158863 0.212234 2.00000000 :BAN00034: 34 0.182635 0.247250 2.00000000 :BAN00035: 35 0.188294 0.284158 2.00000000 :BAN00036: 36 0.189524 0.286953 2.00000000 :BAN00037: 37 0.238561 0.315387 1.92235039 :BAN00038: 38 0.238561 0.315824 1.89215935 :BAN00039: 39 0.268313 0.406333 0.10467391 :BAN00040: 40 0.268509 0.429883 0.08081976 :BAN00041: 41 0.351727 0.512975 0.00000000 :BAN00042: 42 0.351727 0.516404 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538911 0.751365 0.00000000 :BAN00045: 45 0.615272 0.784072 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.204545 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732756 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490218 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983851859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492430275 Ry :2S 001: 2S -59.416016827 Ry :2PP001: 2P* -51.118291824 Ry :2P 001: 2P -50.200863663 Ry :3S 001: 3S -6.085357258 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.615 0.000 0.000 426.615 :1S 002: 1S -860.325463204 Ry :2S 002: 2S -108.457588923 Ry :2PP002: 2P* -96.814178942 Ry :2P 002: 2P -94.126889520 Ry :3S 002: 3S -13.214194680 Ry :3PP002: 3P* -9.303135529 Ry :3P 002: 3P -8.934075043 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265984369 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839079 0.000000 14883.120449 14888.959528 :RTO002: 2 39.080979 0.000000 34991.584114 35030.665093 :RTO003: 3 50.243824 0.000000 823.004773 873.248597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0000728 for atom 1 spin 1) 0.0000389 :BIG check (qbig,qrms,qtot) 0.243D-04 0.330D-04 0.389D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001255 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 8.9146 Expected 0.9779 Next 0.0942 All 10.5238 :INFO : Bounds 0.510D-01 0.200D+00 0.106D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.521 RED 8.915 PRED 0.978 NEXT 0.094 :INFO : DMIXM and Projections 0.510D-01 0.942D-01 :DIRP : |BROYD|= 0.239D-04 |PRATT|= 0.677D-04 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.473D-04 |PRATT|= 0.323D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.062 0.000 0.000 -118.062 partial forces :FOR003: 3.ATOM 97.748 0.000 0.000 -97.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.062 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.748000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19461 *10**21 V / m**2 V20 TOT/SRF= 0.16853 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09730 0.00000 0.00000 -0.09730 0.00000 0.00000 0.00000 -0.09730 0.00000 0.00000 -0.09730 0.00000 0.00000 0.00000 0.19461 0.00000 0.00000 0.19461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74056 *10**21 V / m**2 V20 TOT/SRF= -1.50737 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87028 0.00000 0.00000 0.87028 0.00000 0.00000 0.00000 0.87028 0.00000 0.00000 0.87028 0.00000 0.00000 0.00000 -1.74056 0.00000 0.00000 -1.74056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.664 0.000 0.000 -544.664 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.400 0.000 0.000 -156.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903889E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274553E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274553E-01 :DEN : DENSITY INTEGRALS = -6269.143047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41201 -0.39354 v5,v5c,v5x -1.31607 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970434 -3.5970434 -3.5918400 -3.5918400 -3.5868622 :EIG00006: -3.5857276 -3.4738438 -3.4735627 -2.2206953 -2.2205803 :EIG00011: -2.2199862 -2.2199649 -2.2199422 -2.2199422 -2.2198519 :EIG00016: -2.2198519 -2.2189568 -2.2189186 -1.4116446 -1.4116446 :EIG00021: -1.4104160 -1.4100572 -1.4100572 -1.4087729 -0.5270400 :EIG00026: -0.4353768 -0.0143168 0.0532148 0.0978322 0.0978322 :EIG00031: 0.1387834 0.1766010 0.1766010 0.2459856 0.2479144 :EIG00036: 0.2869471 0.3135866 0.3135866 0.3300399 0.4281369 :EIG00041: 0.4752815 0.5164039 0.5164039 0.6301030 0.6611542 :EIG00046: 0.7265700 0.7983295 0.7983295 0.8242923 0.9734768 :EIG00051: 1.0542355 1.1097835 1.1259610 1.1259610 1.1567285 :EIG00056: 1.1567285 1.2010085 1.2391394 1.2898605 1.4046653 :EIG00061: 1.4046653 1.4630365 1.4630365 1.4714283 1.5007709 :EIG00066: 1.5787893 1.5993930 1.6442023 1.6442023 1.7027791 :EIG00071: 1.7306036 1.8856587 1.9289810 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083845 0.136483 2.00000000 :BAN00031: 31 0.107408 0.179219 2.00000000 :BAN00032: 32 0.126251 0.179219 2.00000000 :BAN00033: 33 0.158864 0.212234 2.00000000 :BAN00034: 34 0.182635 0.247250 2.00000000 :BAN00035: 35 0.188295 0.284158 2.00000000 :BAN00036: 36 0.189524 0.286953 2.00000000 :BAN00037: 37 0.238561 0.315388 1.92234956 :BAN00038: 38 0.238561 0.315824 1.89215790 :BAN00039: 39 0.268313 0.406333 0.10467355 :BAN00040: 40 0.268509 0.429883 0.08081892 :BAN00041: 41 0.351727 0.512975 0.00000000 :BAN00042: 42 0.351727 0.516404 0.00000000 :BAN00043: 43 0.515081 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751365 0.00000000 :BAN00045: 45 0.615272 0.784072 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.204418 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732720 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490218 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983811772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492428747 Ry :2S 001: 2S -59.416016320 Ry :2PP001: 2P* -51.118291194 Ry :2P 001: 2P -50.200863045 Ry :3S 001: 3S -6.085357133 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.613 0.000 0.000 426.613 :1S 002: 1S -860.325458207 Ry :2S 002: 2S -108.457584606 Ry :2PP002: 2P* -96.814174490 Ry :2P 002: 2P -94.126885086 Ry :3S 002: 3S -13.214192311 Ry :3PP002: 3P* -9.303133177 Ry :3P 002: 3P -8.934072727 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.646 0.000 0.000 58.646 :1S 003: 1S -75.265986022 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839074 0.000000 14883.120360 14888.959434 :RTO002: 2 39.080960 0.000000 34991.584056 35030.665016 :RTO003: 3 50.243840 0.000000 823.004774 873.248615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0000762 for atom 1 spin 1) 0.0000419 :BIG check (qbig,qrms,qtot) 0.254D-04 0.350D-04 0.419D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00435 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001252 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9987 Expected 0.0942 Next 0.0458 All 0.9975 :INFO : Bounds 0.511D-01 0.200D+00 0.218D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.476 RED 0.999 PRED 0.094 NEXT 0.046 :INFO : DMIXM and Projections 0.511D-01 0.458D-01 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.672D-04 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.323D-03 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.051 0.000 0.000 -118.051 partial forces :FOR003: 3.ATOM 97.754 0.000 0.000 -97.754 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.754 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.754000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19535 *10**21 V / m**2 V20 TOT/SRF= 0.16918 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09768 0.00000 0.00000 -0.09768 0.00000 0.00000 0.00000 -0.09768 0.00000 0.00000 -0.09768 0.00000 0.00000 0.00000 0.19535 0.00000 0.00000 0.19535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74125 *10**21 V / m**2 V20 TOT/SRF= -1.50797 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87063 0.00000 0.00000 0.87063 0.00000 0.00000 0.00000 0.87063 0.00000 0.00000 0.87063 0.00000 0.00000 0.00000 -1.74125 0.00000 0.00000 -1.74125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51141 *10**21 V / m**2 V20 TOT/SRF= -0.44289 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 0.25570 0.00000 0.00000 0.25570 0.00000 0.00000 0.00000 -0.51141 0.00000 0.00000 -0.51141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.707 0.000 0.000 -544.707 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.371 0.000 0.000 -156.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274644E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274644E-01 :DEN : DENSITY INTEGRALS = -6269.141745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970447 -3.5970447 -3.5918413 -3.5918413 -3.5868641 :EIG00006: -3.5857296 -3.4738359 -3.4735547 -2.2207113 -2.2205963 :EIG00011: -2.2200022 -2.2199808 -2.2199584 -2.2199584 -2.2198682 :EIG00016: -2.2198682 -2.2189733 -2.2189351 -1.4116366 -1.4116366 :EIG00021: -1.4104080 -1.4100492 -1.4100492 -1.4087649 -0.5270450 :EIG00026: -0.4353813 -0.0143186 0.0532111 0.0978294 0.0978294 :EIG00031: 0.1387806 0.1765975 0.1765975 0.2459840 0.2479142 :EIG00036: 0.2869450 0.3135842 0.3135842 0.3300384 0.4281349 :EIG00041: 0.4752831 0.5164018 0.5164018 0.6301003 0.6611554 :EIG00046: 0.7265697 0.7983295 0.7983295 0.8242914 0.9734861 :EIG00051: 1.0542366 1.1097835 1.1259576 1.1259576 1.1567297 :EIG00056: 1.1567297 1.2010079 1.2391373 1.2898595 1.4046644 :EIG00061: 1.4046644 1.4630356 1.4630356 1.4714324 1.5007664 :EIG00066: 1.5787895 1.5993907 1.6442063 1.6442063 1.7027845 :EIG00071: 1.7306033 1.8856587 1.9289796 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136480 2.00000000 :BAN00031: 31 0.107406 0.179215 2.00000000 :BAN00032: 32 0.126248 0.179215 2.00000000 :BAN00033: 33 0.158861 0.212232 2.00000000 :BAN00034: 34 0.182632 0.247248 2.00000000 :BAN00035: 35 0.188291 0.284157 2.00000000 :BAN00036: 36 0.189522 0.286951 2.00000000 :BAN00037: 37 0.238559 0.315385 1.92235108 :BAN00038: 38 0.238559 0.315821 1.89215958 :BAN00039: 39 0.268311 0.406331 0.10467053 :BAN00040: 40 0.268507 0.429881 0.08081881 :BAN00041: 41 0.351726 0.512973 0.00000000 :BAN00042: 42 0.351726 0.516402 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538915 0.751363 0.00000000 :BAN00045: 45 0.615272 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.204149 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733017 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490216 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984106396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492441848 Ry :2S 001: 2S -59.416022011 Ry :2PP001: 2P* -51.118297798 Ry :2P 001: 2P -50.200869568 Ry :3S 001: 3S -6.085358474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.603 0.000 0.000 426.603 :1S 002: 1S -860.325492791 Ry :2S 002: 2S -108.457614620 Ry :2PP002: 2P* -96.814205405 Ry :2P 002: 2P -94.126915882 Ry :3S 002: 3S -13.214209362 Ry :3PP002: 3P* -9.303150114 Ry :3P 002: 3P -8.934089419 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.648 0.000 0.000 58.648 :1S 003: 1S -75.265973863 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839087 0.000000 14883.121048 14888.960135 :RTO002: 2 39.081103 0.000000 34991.584473 35030.665576 :RTO003: 3 50.243723 0.000000 823.004770 873.248492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000625 for atom 1 spin 1) 0.0000276 :BIG check (qbig,qrms,qtot) 0.208D-04 0.264D-04 0.276D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001274 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.0106 Expected 0.0458 Next 0.0435 All 1.0172 :INFO : Bounds 0.503D-01 0.200D+00 0.230D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.438 RED 1.011 PRED 0.046 NEXT 0.043 :INFO : DMIXM and Projections 0.503D-01 0.435D-01 :DIRP : |BROYD|= 0.834D-05 |PRATT|= 0.657D-04 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.264D-04 |PRATT|= 0.323D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.104 0.000 0.000 -118.104 partial forces :FOR003: 3.ATOM 97.723 0.000 0.000 -97.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.104 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.104000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.723000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19551 *10**21 V / m**2 V20 TOT/SRF= 0.16931 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09775 0.00000 0.00000 -0.09775 0.00000 0.00000 0.00000 -0.09775 0.00000 0.00000 -0.09775 0.00000 0.00000 0.00000 0.19551 0.00000 0.00000 0.19551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74124 *10**21 V / m**2 V20 TOT/SRF= -1.50796 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87062 0.00000 0.00000 0.87062 0.00000 0.00000 0.00000 0.87062 0.00000 0.00000 0.87062 0.00000 0.00000 0.00000 -1.74124 0.00000 0.00000 -1.74124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51142 *10**21 V / m**2 V20 TOT/SRF= -0.44290 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 -0.51142 0.00000 0.00000 -0.51142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.681 0.000 0.000 -544.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.377 0.000 0.000 -156.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274646E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274646E-01 :DEN : DENSITY INTEGRALS = -6269.141767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970438 -3.5970438 -3.5918405 -3.5918405 -3.5868641 :EIG00006: -3.5857295 -3.4738359 -3.4735548 -2.2207111 -2.2205962 :EIG00011: -2.2200021 -2.2199807 -2.2199584 -2.2199584 -2.2198682 :EIG00016: -2.2198682 -2.2189732 -2.2189350 -1.4116367 -1.4116367 :EIG00021: -1.4104081 -1.4100493 -1.4100493 -1.4087650 -0.5270447 :EIG00026: -0.4353812 -0.0143186 0.0532117 0.0978299 0.0978299 :EIG00031: 0.1387817 0.1765980 0.1765980 0.2459844 0.2479143 :EIG00036: 0.2869460 0.3135846 0.3135846 0.3300395 0.4281349 :EIG00041: 0.4752830 0.5164019 0.5164019 0.6301008 0.6611555 :EIG00046: 0.7265699 0.7983294 0.7983294 0.8242914 0.9734861 :EIG00051: 1.0542365 1.1097834 1.1259581 1.1259581 1.1567296 :EIG00056: 1.1567296 1.2010079 1.2391375 1.2898589 1.4046642 :EIG00061: 1.4046642 1.4630358 1.4630358 1.4714324 1.5007669 :EIG00066: 1.5787896 1.5993910 1.6442061 1.6442061 1.7027846 :EIG00071: 1.7306031 1.8856590 1.9289796 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136481 2.00000000 :BAN00031: 31 0.107406 0.179216 2.00000000 :BAN00032: 32 0.126248 0.179216 2.00000000 :BAN00033: 33 0.158861 0.212233 2.00000000 :BAN00034: 34 0.182633 0.247248 2.00000000 :BAN00035: 35 0.188292 0.284157 2.00000000 :BAN00036: 36 0.189523 0.286952 2.00000000 :BAN00037: 37 0.238559 0.315386 1.92235110 :BAN00038: 38 0.238559 0.315822 1.89215905 :BAN00039: 39 0.268311 0.406331 0.10467096 :BAN00040: 40 0.268508 0.429881 0.08081889 :BAN00041: 41 0.351726 0.512974 0.00000000 :BAN00042: 42 0.351726 0.516402 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538914 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.203924 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733027 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490219 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984085894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492443104 Ry :2S 001: 2S -59.416022592 Ry :2PP001: 2P* -51.118298476 Ry :2P 001: 2P -50.200870237 Ry :3S 001: 3S -6.085357916 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.588 0.000 0.000 426.588 :1S 002: 1S -860.325492052 Ry :2S 002: 2S -108.457614021 Ry :2PP002: 2P* -96.814204776 Ry :2P 002: 2P -94.126915257 Ry :3S 002: 3S -13.214209263 Ry :3PP002: 3P* -9.303150019 Ry :3P 002: 3P -8.934089334 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.649 0.000 0.000 58.649 :1S 003: 1S -75.265973407 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839080 0.000000 14883.121089 14888.960169 :RTO002: 2 39.081108 0.000000 34991.584467 35030.665575 :RTO003: 3 50.243723 0.000000 823.004772 873.248495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478882 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0000620 for atom 1 spin 1) 0.0000272 :BIG check (qbig,qrms,qtot) 0.207D-04 0.261D-04 0.272D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000652 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001276 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 1.0013 Expected 0.0435 Next 0.0425 All 1.0016 :INFO : Bounds 0.502D-01 0.200D+00 0.235D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 1.001 PRED 0.043 NEXT 0.043 :INFO : DMIXM and Projections 0.502D-01 0.425D-01 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.651D-04 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.295D-04 |PRATT|= 0.322D-03 ANGLE= 127.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.093 0.000 0.000 -118.093 partial forces :FOR003: 3.ATOM 97.728 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.093 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.093000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.728000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19567 *10**21 V / m**2 V20 TOT/SRF= 0.16945 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09783 0.00000 0.00000 -0.09783 0.00000 0.00000 0.00000 -0.09783 0.00000 0.00000 -0.09783 0.00000 0.00000 0.00000 0.19567 0.00000 0.00000 0.19567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74131 *10**21 V / m**2 V20 TOT/SRF= -1.50801 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87065 0.00000 0.00000 0.87065 0.00000 0.00000 0.00000 0.87065 0.00000 0.00000 0.87065 0.00000 0.00000 0.00000 -1.74131 0.00000 0.00000 -1.74131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51145 *10**21 V / m**2 V20 TOT/SRF= -0.44292 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 -0.51145 0.00000 0.00000 -0.51145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.658 0.000 0.000 -544.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.381 0.000 0.000 -156.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274655E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274655E-01 :DEN : DENSITY INTEGRALS = -6269.141807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970433 -3.5970433 -3.5918399 -3.5918399 -3.5868644 :EIG00006: -3.5857298 -3.4738362 -3.4735551 -2.2207105 -2.2205955 :EIG00011: -2.2200014 -2.2199801 -2.2199578 -2.2199578 -2.2198675 :EIG00016: -2.2198675 -2.2189726 -2.2189344 -1.4116370 -1.4116370 :EIG00021: -1.4104084 -1.4100496 -1.4100496 -1.4087653 -0.5270443 :EIG00026: -0.4353809 -0.0143185 0.0532123 0.0978303 0.0978303 :EIG00031: 0.1387825 0.1765984 0.1765984 0.2459844 0.2479143 :EIG00036: 0.2869468 0.3135850 0.3135850 0.3300403 0.4281350 :EIG00041: 0.4752832 0.5164020 0.5164020 0.6301011 0.6611557 :EIG00046: 0.7265700 0.7983294 0.7983294 0.8242916 0.9734866 :EIG00051: 1.0542366 1.1097834 1.1259585 1.1259585 1.1567297 :EIG00056: 1.1567297 1.2010079 1.2391377 1.2898584 1.4046641 :EIG00061: 1.4046641 1.4630359 1.4630359 1.4714325 1.5007674 :EIG00066: 1.5787897 1.5993912 1.6442061 1.6442061 1.7027850 :EIG00071: 1.7306031 1.8856592 1.9289796 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136481 2.00000000 :BAN00031: 31 0.107407 0.179216 2.00000000 :BAN00032: 32 0.126249 0.179216 2.00000000 :BAN00033: 33 0.158862 0.212233 2.00000000 :BAN00034: 34 0.182634 0.247248 2.00000000 :BAN00035: 35 0.188292 0.284157 2.00000000 :BAN00036: 36 0.189523 0.286953 2.00000000 :BAN00037: 37 0.238559 0.315386 1.92235129 :BAN00038: 38 0.238559 0.315822 1.89215866 :BAN00039: 39 0.268312 0.406331 0.10467132 :BAN00040: 40 0.268508 0.429881 0.08081873 :BAN00041: 41 0.351727 0.512974 0.00000000 :BAN00042: 42 0.351727 0.516402 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538915 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.203672 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733050 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490222 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984064590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492444360 Ry :2S 001: 2S -59.416023353 Ry :2PP001: 2P* -51.118299312 Ry :2P 001: 2P -50.200871066 Ry :3S 001: 3S -6.085357677 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.573 0.000 0.000 426.573 :1S 002: 1S -860.325490592 Ry :2S 002: 2S -108.457612744 Ry :2PP002: 2P* -96.814203461 Ry :2P 002: 2P -94.126913947 Ry :3S 002: 3S -13.214208598 Ry :3PP002: 3P* -9.303149361 Ry :3P 002: 3P -8.934088688 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.650 0.000 0.000 58.650 :1S 003: 1S -75.265973639 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839075 0.000000 14883.121143 14888.960218 :RTO002: 2 39.081105 0.000000 34991.584450 35030.665554 :RTO003: 3 50.243727 0.000000 823.004774 873.248501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0000634 for atom 1 spin 1) 0.0000275 :BIG check (qbig,qrms,qtot) 0.211D-04 0.266D-04 0.275D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000654 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001280 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.0031 Expected 0.0425 Next 0.0397 All 1.0030 :INFO : Bounds 0.500D-01 0.200D+00 0.252D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.363 RED 1.003 PRED 0.043 NEXT 0.040 :INFO : DMIXM and Projections 0.500D-01 0.397D-01 :DIRP : |BROYD|= 0.636D-04 |PRATT|= 0.645D-04 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.322D-03 ANGLE= 141.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.085 0.000 0.000 -118.085 partial forces :FOR003: 3.ATOM 97.731 0.000 0.000 -97.731 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.085 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.731000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19559 *10**21 V / m**2 V20 TOT/SRF= 0.16938 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09779 0.00000 0.00000 -0.09779 0.00000 0.00000 0.00000 -0.09779 0.00000 0.00000 -0.09779 0.00000 0.00000 0.00000 0.19559 0.00000 0.00000 0.19559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74157 *10**21 V / m**2 V20 TOT/SRF= -1.50825 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87079 0.00000 0.00000 0.87079 0.00000 0.00000 0.00000 0.87079 0.00000 0.00000 0.87079 0.00000 0.00000 0.00000 -1.74157 0.00000 0.00000 -1.74157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51156 *10**21 V / m**2 V20 TOT/SRF= -0.44302 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 -0.51156 0.00000 0.00000 -0.51156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.635 0.000 0.000 -544.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.381 0.000 0.000 -156.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274706E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274706E-01 :DEN : DENSITY INTEGRALS = -6269.141913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39352 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970428 -3.5970428 -3.5918395 -3.5918395 -3.5868641 :EIG00006: -3.5857295 -3.4738370 -3.4735559 -2.2207085 -2.2205935 :EIG00011: -2.2199994 -2.2199780 -2.2199557 -2.2199557 -2.2198655 :EIG00016: -2.2198655 -2.2189706 -2.2189324 -1.4116378 -1.4116378 :EIG00021: -1.4104091 -1.4100504 -1.4100504 -1.4087660 -0.5270434 :EIG00026: -0.4353799 -0.0143178 0.0532128 0.0978310 0.0978310 :EIG00031: 0.1387831 0.1765991 0.1765991 0.2459848 0.2479148 :EIG00036: 0.2869472 0.3135855 0.3135855 0.3300409 0.4281355 :EIG00041: 0.4752845 0.5164027 0.5164027 0.6301014 0.6611569 :EIG00046: 0.7265705 0.7983297 0.7983297 0.8242925 0.9734900 :EIG00051: 1.0542370 1.1097842 1.1259589 1.1259589 1.1567306 :EIG00056: 1.1567306 1.2010082 1.2391382 1.2898575 1.4046641 :EIG00061: 1.4046641 1.4630360 1.4630360 1.4714340 1.5007677 :EIG00066: 1.5787901 1.5993914 1.6442067 1.6442067 1.7027873 :EIG00071: 1.7306033 1.8856599 1.9289795 1.9375155 1.9375155 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136482 2.00000000 :BAN00031: 31 0.107407 0.179216 2.00000000 :BAN00032: 32 0.126250 0.179216 2.00000000 :BAN00033: 33 0.158862 0.212234 2.00000000 :BAN00034: 34 0.182634 0.247249 2.00000000 :BAN00035: 35 0.188293 0.284158 2.00000000 :BAN00036: 36 0.189523 0.286953 2.00000000 :BAN00037: 37 0.238560 0.315386 1.92235511 :BAN00038: 38 0.238560 0.315823 1.89216357 :BAN00039: 39 0.268312 0.406332 0.10467565 :BAN00040: 40 0.268508 0.429882 0.08082165 :BAN00041: 41 0.351727 0.512974 0.00000000 :BAN00042: 42 0.351727 0.516403 0.00000000 :BAN00043: 43 0.515082 0.681185 0.00000000 :BAN00044: 44 0.538916 0.751363 0.00000000 :BAN00045: 45 0.615272 0.784071 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.203621 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733060 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490232 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984014031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446564 Ry :2S 001: 2S -59.416024428 Ry :2PP001: 2P* -51.118300536 Ry :2P 001: 2P -50.200872276 Ry :3S 001: 3S -6.085357335 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.553 0.000 0.000 426.553 :1S 002: 1S -860.325487764 Ry :2S 002: 2S -108.457610066 Ry :2PP002: 2P* -96.814200754 Ry :2P 002: 2P -94.126911244 Ry :3S 002: 3S -13.214206482 Ry :3PP002: 3P* -9.303147259 Ry :3P 002: 3P -8.934086601 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265975349 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839073 0.000000 14883.121315 14888.960388 :RTO002: 2 39.081077 0.000000 34991.584398 35030.665476 :RTO003: 3 50.243740 0.000000 823.004773 873.248514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000651 for atom 1 spin 1) 0.0000276 :BIG check (qbig,qrms,qtot) 0.217D-04 0.272D-04 0.276D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00439 DISTAN 0.0000666 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001300 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 1.0164 Expected 0.0397 Next 0.0393 All 1.0153 :INFO : Bounds 0.493D-01 0.200D+00 0.254D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.016 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.493D-01 0.393D-01 :DIRP : |BROYD|= 0.261D-05 |PRATT|= 0.641D-04 ANGLE= 124.1 DEGREES :DIRB : |BROYD|= 0.665D-05 |PRATT|= 0.322D-03 ANGLE= 152.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.082 0.000 0.000 -118.082 partial forces :FOR003: 3.ATOM 97.729 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.082 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.082000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.729000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19560 *10**21 V / m**2 V20 TOT/SRF= 0.16939 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09780 0.00000 0.00000 -0.09780 0.00000 0.00000 0.00000 -0.09780 0.00000 0.00000 -0.09780 0.00000 0.00000 0.00000 0.19560 0.00000 0.00000 0.19560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74159 *10**21 V / m**2 V20 TOT/SRF= -1.50826 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87080 0.00000 0.00000 0.87080 0.00000 0.00000 0.00000 0.87080 0.00000 0.00000 0.87080 0.00000 0.00000 0.00000 -1.74159 0.00000 0.00000 -1.74159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51156 *10**21 V / m**2 V20 TOT/SRF= -0.44302 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 0.25578 0.00000 0.00000 0.25578 0.00000 0.00000 0.00000 -0.51156 0.00000 0.00000 -0.51156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.636 0.000 0.000 -544.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.380 0.000 0.000 -156.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274708E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274708E-01 :DEN : DENSITY INTEGRALS = -6269.141922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39352 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970427 -3.5970427 -3.5918394 -3.5918394 -3.5868641 :EIG00006: -3.5857295 -3.4738370 -3.4735559 -2.2207084 -2.2205935 :EIG00011: -2.2199994 -2.2199780 -2.2199557 -2.2199557 -2.2198655 :EIG00016: -2.2198655 -2.2189705 -2.2189324 -1.4116379 -1.4116379 :EIG00021: -1.4104091 -1.4100505 -1.4100505 -1.4087660 -0.5270434 :EIG00026: -0.4353799 -0.0143178 0.0532129 0.0978310 0.0978310 :EIG00031: 0.1387832 0.1765992 0.1765992 0.2459848 0.2479148 :EIG00036: 0.2869474 0.3135856 0.3135856 0.3300410 0.4281355 :EIG00041: 0.4752846 0.5164027 0.5164027 0.6301014 0.6611569 :EIG00046: 0.7265705 0.7983298 0.7983298 0.8242926 0.9734901 :EIG00051: 1.0542370 1.1097842 1.1259589 1.1259589 1.1567307 :EIG00056: 1.1567307 1.2010082 1.2391382 1.2898575 1.4046641 :EIG00061: 1.4046641 1.4630360 1.4630360 1.4714340 1.5007677 :EIG00066: 1.5787901 1.5993914 1.6442068 1.6442068 1.7027873 :EIG00071: 1.7306033 1.8856600 1.9289795 1.9375155 1.9375155 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136482 2.00000000 :BAN00031: 31 0.107407 0.179216 2.00000000 :BAN00032: 32 0.126250 0.179216 2.00000000 :BAN00033: 33 0.158863 0.212234 2.00000000 :BAN00034: 34 0.182634 0.247249 2.00000000 :BAN00035: 35 0.188293 0.284158 2.00000000 :BAN00036: 36 0.189523 0.286953 2.00000000 :BAN00037: 37 0.238560 0.315386 1.92235508 :BAN00038: 38 0.238560 0.315823 1.89216346 :BAN00039: 39 0.268312 0.406332 0.10467560 :BAN00040: 40 0.268508 0.429882 0.08082158 :BAN00041: 41 0.351727 0.512974 0.00000000 :BAN00042: 42 0.351727 0.516403 0.00000000 :BAN00043: 43 0.515082 0.681185 0.00000000 :BAN00044: 44 0.538916 0.751363 0.00000000 :BAN00045: 45 0.615272 0.784071 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.203597 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733051 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490232 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984011470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446233 Ry :2S 001: 2S -59.416024207 Ry :2PP001: 2P* -51.118300300 Ry :2P 001: 2P -50.200872042 Ry :3S 001: 3S -6.085357252 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.553 0.000 0.000 426.553 :1S 002: 1S -860.325487726 Ry :2S 002: 2S -108.457610023 Ry :2PP002: 2P* -96.814200711 Ry :2P 002: 2P -94.126911201 Ry :3S 002: 3S -13.214206434 Ry :3PP002: 3P* -9.303147212 Ry :3P 002: 3P -8.934086553 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265975440 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839073 0.000000 14883.121313 14888.960386 :RTO002: 2 39.081077 0.000000 34991.584396 35030.665474 :RTO003: 3 50.243741 0.000000 823.004773 873.248514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000649 for atom 1 spin 1) 0.0000275 :BIG check (qbig,qrms,qtot) 0.216D-04 0.271D-04 0.275D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00439 DISTAN 0.0000666 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001301 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 1.0010 Expected 0.0393 Next 0.0337 All 1.0009 :INFO : Bounds 0.492D-01 0.200D+00 0.297D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.288 RED 1.001 PRED 0.039 NEXT 0.034 :INFO : DMIXM and Projections 0.492D-01 0.337D-01 :DIRP : |BROYD|= 0.772D-04 |PRATT|= 0.636D-04 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.322D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478906 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.083 0.000 0.000 -118.083 partial forces :FOR003: 3.ATOM 97.728 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.083 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.083000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.728000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19512 *10**21 V / m**2 V20 TOT/SRF= 0.16898 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09756 0.00000 0.00000 -0.09756 0.00000 0.00000 0.00000 -0.09756 0.00000 0.00000 -0.09756 0.00000 0.00000 0.00000 0.19512 0.00000 0.00000 0.19512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74097 *10**21 V / m**2 V20 TOT/SRF= -1.50772 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87048 0.00000 0.00000 0.87048 0.00000 0.00000 0.00000 0.87048 0.00000 0.00000 0.87048 0.00000 0.00000 0.00000 -1.74097 0.00000 0.00000 -1.74097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51146 *10**21 V / m**2 V20 TOT/SRF= -0.44294 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25573 0.00000 0.00000 0.25573 0.00000 0.00000 0.00000 0.25573 0.00000 0.00000 0.25573 0.00000 0.00000 0.00000 -0.51146 0.00000 0.00000 -0.51146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.628 0.000 0.000 -544.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.388 0.000 0.000 -156.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :DEN : DENSITY INTEGRALS = -6269.141693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39353 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970456 -3.5970456 -3.5918423 -3.5918423 -3.5868635 :EIG00006: -3.5857289 -3.4738359 -3.4735548 -2.2207097 -2.2205947 :EIG00011: -2.2200006 -2.2199793 -2.2199574 -2.2199574 -2.2198671 :EIG00016: -2.2198671 -2.2189723 -2.2189341 -1.4116366 -1.4116366 :EIG00021: -1.4104081 -1.4100492 -1.4100492 -1.4087650 -0.5270446 :EIG00026: -0.4353809 -0.0143192 0.0532106 0.0978303 0.0978303 :EIG00031: 0.1387803 0.1765983 0.1765983 0.2459852 0.2479147 :EIG00036: 0.2869443 0.3135846 0.3135846 0.3300377 0.4281341 :EIG00041: 0.4752829 0.5164020 0.5164020 0.6301002 0.6611560 :EIG00046: 0.7265710 0.7983288 0.7983288 0.8242913 0.9734862 :EIG00051: 1.0542359 1.1097828 1.1259582 1.1259582 1.1567293 :EIG00056: 1.1567293 1.2010079 1.2391380 1.2898579 1.4046638 :EIG00061: 1.4046638 1.4630360 1.4630360 1.4714329 1.5007669 :EIG00066: 1.5787888 1.5993915 1.6442057 1.6442057 1.7027848 :EIG00071: 1.7306026 1.8856587 1.9289795 1.9375144 1.9375144 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136481 2.00000000 :BAN00031: 31 0.107406 0.179215 2.00000000 :BAN00032: 32 0.126248 0.179215 2.00000000 :BAN00033: 33 0.158861 0.212232 2.00000000 :BAN00034: 34 0.182633 0.247249 2.00000000 :BAN00035: 35 0.188292 0.284158 2.00000000 :BAN00036: 36 0.189523 0.286950 2.00000000 :BAN00037: 37 0.238559 0.315386 1.92235010 :BAN00038: 38 0.238559 0.315822 1.89215927 :BAN00039: 39 0.268311 0.406331 0.10467051 :BAN00040: 40 0.268507 0.429880 0.08082011 :BAN00041: 41 0.351725 0.512974 0.00000000 :BAN00042: 42 0.351725 0.516402 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538914 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.204635 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733167 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490214 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984079142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492453459 Ry :2S 001: 2S -59.416028801 Ry :2PP001: 2P* -51.118305251 Ry :2P 001: 2P -50.200876961 Ry :3S 001: 3S -6.085359022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.551 0.000 0.000 426.551 :1S 002: 1S -860.325489354 Ry :2S 002: 2S -108.457611712 Ry :2PP002: 2P* -96.814202397 Ry :2P 002: 2P -94.126912887 Ry :3S 002: 3S -13.214207992 Ry :3PP002: 3P* -9.303148765 Ry :3P 002: 3P -8.934088102 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265973048 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839074 0.000000 14883.121310 14888.960384 :RTO002: 2 39.081099 0.000000 34991.584459 35030.665558 :RTO003: 3 50.243721 0.000000 823.004782 873.248502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478906 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0000698 for atom 1 spin 1) 0.0000300 :BIG check (qbig,qrms,qtot) 0.233D-04 0.292D-04 0.300D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001267 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9702 Expected 0.0337 Next 0.0356 All 0.9738 :INFO : Bounds 0.506D-01 0.200D+00 0.281D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.970 PRED 0.034 NEXT 0.036 :INFO : DMIXM and Projections 0.506D-01 0.356D-01 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.626D-04 ANGLE= 115.3 DEGREES :DIRB : |BROYD|= 0.235D-04 |PRATT|= 0.322D-03 ANGLE= 147.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.077 0.000 0.000 -118.077 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.077 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.19512 *10**21 V / m**2 V20 TOT/SRF= 0.16898 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09756 0.00000 0.00000 -0.09756 0.00000 0.00000 0.00000 -0.09756 0.00000 0.00000 -0.09756 0.00000 0.00000 0.00000 0.19512 0.00000 0.00000 0.19512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74101 *10**21 V / m**2 V20 TOT/SRF= -1.50776 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87051 0.00000 0.00000 0.87051 0.00000 0.00000 0.00000 0.87051 0.00000 0.00000 0.87051 0.00000 0.00000 0.00000 -1.74101 0.00000 0.00000 -1.74101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51148 *10**21 V / m**2 V20 TOT/SRF= -0.44295 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 -0.51148 0.00000 0.00000 -0.51148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.623 0.000 0.000 -544.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.387 0.000 0.000 -156.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274657E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274657E-01 :DEN : DENSITY INTEGRALS = -6269.141761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39352 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970448 -3.5970448 -3.5918414 -3.5918414 -3.5868628 :EIG00006: -3.5857282 -3.4738362 -3.4735551 -2.2207093 -2.2205944 :EIG00011: -2.2200002 -2.2199789 -2.2199569 -2.2199569 -2.2198667 :EIG00016: -2.2198667 -2.2189719 -2.2189337 -1.4116369 -1.4116369 :EIG00021: -1.4104084 -1.4100495 -1.4100495 -1.4087653 -0.5270443 :EIG00026: -0.4353807 -0.0143189 0.0532111 0.0978307 0.0978307 :EIG00031: 0.1387810 0.1765987 0.1765987 0.2459857 0.2479151 :EIG00036: 0.2869451 0.3135851 0.3135851 0.3300386 0.4281344 :EIG00041: 0.4752831 0.5164024 0.5164024 0.6301005 0.6611563 :EIG00046: 0.7265711 0.7983289 0.7983289 0.8242915 0.9734868 :EIG00051: 1.0542361 1.1097830 1.1259584 1.1259584 1.1567295 :EIG00056: 1.1567295 1.2010080 1.2391381 1.2898578 1.4046639 :EIG00061: 1.4046639 1.4630360 1.4630360 1.4714331 1.5007671 :EIG00066: 1.5787890 1.5993916 1.6442058 1.6442058 1.7027853 :EIG00071: 1.7306027 1.8856589 1.9289795 1.9375145 1.9375145 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136481 2.00000000 :BAN00031: 31 0.107407 0.179215 2.00000000 :BAN00032: 32 0.126249 0.179215 2.00000000 :BAN00033: 33 0.158862 0.212233 2.00000000 :BAN00034: 34 0.182633 0.247249 2.00000000 :BAN00035: 35 0.188293 0.284158 2.00000000 :BAN00036: 36 0.189523 0.286951 2.00000000 :BAN00037: 37 0.238560 0.315386 1.92235371 :BAN00038: 38 0.238560 0.315822 1.89216401 :BAN00039: 39 0.268312 0.406331 0.10467486 :BAN00040: 40 0.268508 0.429881 0.08082305 :BAN00041: 41 0.351726 0.512974 0.00000000 :BAN00042: 42 0.351726 0.516402 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538914 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3404 1.2590 1.2023 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.204590 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733149 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490217 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984053982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492452110 Ry :2S 001: 2S -59.416027626 Ry :2PP001: 2P* -51.118304049 Ry :2P 001: 2P -50.200875761 Ry :3S 001: 3S -6.085358209 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.548 0.000 0.000 426.548 :1S 002: 1S -860.325488742 Ry :2S 002: 2S -108.457611140 Ry :2PP002: 2P* -96.814201816 Ry :2P 002: 2P -94.126912308 Ry :3S 002: 3S -13.214207575 Ry :3PP002: 3P* -9.303148350 Ry :3P 002: 3P -8.934087691 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265973583 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839073 0.000000 14883.121315 14888.960388 :RTO002: 2 39.081097 0.000000 34991.584446 35030.665542 :RTO003: 3 50.243726 0.000000 823.004781 873.248507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478872 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000666 for atom 1 spin 1) 0.0000287 :BIG check (qbig,qrms,qtot) 0.222D-04 0.279D-04 0.287D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00436 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001271 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0033 Expected 0.0356 Next 0.3072 All 1.0028 :INFO : Bounds 0.504D-01 0.200D+00 0.326D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.615 RED 1.003 PRED 0.036 NEXT 0.307 :INFO : DMIXM and Projections 0.504D-01 0.307D+00 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.680D-04 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.568D-02 |PRATT|= 0.323D-03 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5802951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.075 0.000 0.000 -118.075 partial forces :FOR003: 3.ATOM 97.735 0.000 0.000 -97.735 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.735 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.735000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18964 *10**21 V / m**2 V20 TOT/SRF= 0.16423 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09482 0.00000 0.00000 -0.09482 0.00000 0.00000 0.00000 -0.09482 0.00000 0.00000 -0.09482 0.00000 0.00000 0.00000 0.18964 0.00000 0.00000 0.18964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73050 *10**21 V / m**2 V20 TOT/SRF= -1.49866 -0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86525 0.00000 0.00000 0.86525 0.00000 0.00000 0.00000 0.86525 0.00000 0.00000 0.86525 0.00000 0.00000 0.00000 -1.73050 0.00000 0.00000 -1.73050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50905 *10**21 V / m**2 V20 TOT/SRF= -0.44085 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25452 0.00000 0.00000 0.25452 0.00000 0.00000 0.00000 0.25452 0.00000 0.00000 0.25452 0.00000 0.00000 0.00000 -0.50905 0.00000 0.00000 -0.50905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.524 0.000 0.000 -544.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.479 0.000 0.000 -156.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273288E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273288E-01 :DEN : DENSITY INTEGRALS = -6269.139631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41204 -0.39366 v5,v5c,v5x -1.31611 -0.56193 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63648 -0.60165 v5,v5c,v5x 0.03483 0.63648 -0.60165 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970729 -3.5970729 -3.5918695 -3.5918695 -3.5868288 :EIG00006: -3.5856942 -3.4738354 -3.4735543 -2.2207255 -2.2206105 :EIG00011: -2.2200167 -2.2199953 -2.2199786 -2.2199786 -2.2198884 :EIG00016: -2.2198884 -2.2189949 -2.2189567 -1.4116344 -1.4116344 :EIG00021: -1.4104109 -1.4100470 -1.4100470 -1.4087677 -0.5270669 :EIG00026: -0.4354004 -0.0143420 0.0531802 0.0978229 0.0978229 :EIG00031: 0.1387411 0.1765857 0.1765857 0.2460073 0.2479246 :EIG00036: 0.2869119 0.3135767 0.3135767 0.3299990 0.4281139 :EIG00041: 0.4752457 0.5163962 0.5163962 0.6300849 0.6611387 :EIG00046: 0.7265761 0.7983103 0.7983103 0.8242655 0.9733971 :EIG00051: 1.0542160 1.1097572 1.1259431 1.1259431 1.1567008 :EIG00056: 1.1567008 1.2009998 1.2391295 1.2898720 1.4046605 :EIG00061: 1.4046605 1.4630320 1.4630320 1.4714047 1.5007510 :EIG00066: 1.5787666 1.5993889 1.6441800 1.6441800 1.7027280 :EIG00071: 1.7305902 1.8856298 1.9289790 1.9374915 1.9374915 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136466 2.00000000 :BAN00031: 31 0.107395 0.179189 2.00000000 :BAN00032: 32 0.126230 0.179189 2.00000000 :BAN00033: 33 0.158844 0.212207 2.00000000 :BAN00034: 34 0.182620 0.247268 2.00000000 :BAN00035: 35 0.188283 0.284169 2.00000000 :BAN00036: 36 0.189524 0.286918 2.00000000 :BAN00037: 37 0.238565 0.315377 1.92232580 :BAN00038: 38 0.238565 0.315813 1.89217438 :BAN00039: 39 0.268312 0.406323 0.10465505 :BAN00040: 40 0.268508 0.429860 0.08084478 :BAN00041: 41 0.351712 0.512968 0.00000000 :BAN00042: 42 0.351712 0.516396 0.00000000 :BAN00043: 43 0.515049 0.681136 0.00000000 :BAN00044: 44 0.538872 0.751348 0.00000000 :BAN00045: 45 0.615267 0.784057 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2592 1.2024 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222490 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.733975 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984951426 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8179146776 = 26.1199250496 sum_i Sigma_oo(i)*n(i)/2= 81.5807987638 *n/2= 81.5564752604 :EORB -0.696555619092 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492493273 Ry :2S 001: 2S -59.416043348 Ry :2PP001: 2P* -51.118322952 Ry :2P 001: 2P -50.200894387 Ry :3S 001: 3S -6.085364680 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.575 0.000 0.000 426.575 :1S 002: 1S -860.325507402 Ry :2S 002: 2S -108.457632604 Ry :2PP002: 2P* -96.814223004 Ry :2P 002: 2P -94.126933534 Ry :3S 002: 3S -13.214227264 Ry :3PP002: 3P* -9.303167983 Ry :3P 002: 3P -8.934107275 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.627 0.000 0.000 58.627 :1S 003: 1S -75.265975729 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839149 0.000000 14883.120011 14888.959160 :RTO002: 2 39.081428 0.000000 34991.585674 35030.667102 :RTO003: 3 50.243706 0.000000 823.004935 873.248641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479179 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5802951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0000544 for atom 1 spin 1) 0.0000451 :BIG check (qbig,qrms,qtot) 0.181D-04 0.323D-04 0.451D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00359 DISTAN 0.0000689 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000233 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.7651 Expected 0.3072 Next 0.9413 All 0.2579 :INFO : Bounds 0.101D+00 0.200D+00 0.106D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.765 PRED 0.307 NEXT 0.941 :INFO : DMIXM and Projections 0.101D+00 0.941D+00 :DIRP : |BROYD|= 0.995D-04 |PRATT|= 0.118D-03 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.487D-03 |PRATT|= 0.165D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5802946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.949 0.000 0.000 -117.949 partial forces :FOR003: 3.ATOM 97.852 0.000 0.000 -97.852 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.949 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.852 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.852000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18930 *10**21 V / m**2 V20 TOT/SRF= 0.16394 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09465 0.00000 0.00000 -0.09465 0.00000 0.00000 0.00000 -0.09465 0.00000 0.00000 -0.09465 0.00000 0.00000 0.00000 0.18930 0.00000 0.00000 0.18930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73098 *10**21 V / m**2 V20 TOT/SRF= -1.49907 -0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86549 0.00000 0.00000 0.86549 0.00000 0.00000 0.00000 0.86549 0.00000 0.00000 0.86549 0.00000 0.00000 0.00000 -1.73098 0.00000 0.00000 -1.73098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50917 *10**21 V / m**2 V20 TOT/SRF= -0.44095 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25458 0.00000 0.00000 0.25458 0.00000 0.00000 0.00000 0.25458 0.00000 0.00000 0.25458 0.00000 0.00000 0.00000 -0.50917 0.00000 0.00000 -0.50917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.511 0.000 0.000 -544.511 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.469 0.000 0.000 -156.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273339E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273339E-01 :DEN : DENSITY INTEGRALS = -6269.139632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41204 -0.39366 v5,v5c,v5x -1.31611 -0.56193 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63648 -0.60166 v5,v5c,v5x 0.03482 0.63648 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970769 -3.5970769 -3.5918735 -3.5918735 -3.5868308 :EIG00006: -3.5856962 -3.4738363 -3.4735552 -2.2207228 -2.2206078 :EIG00011: -2.2200140 -2.2199926 -2.2199756 -2.2199756 -2.2198854 :EIG00016: -2.2198854 -2.2189918 -2.2189537 -1.4116355 -1.4116355 :EIG00021: -1.4104117 -1.4100480 -1.4100480 -1.4087686 -0.5270664 :EIG00026: -0.4353996 -0.0143415 0.0531791 0.0978214 0.0978214 :EIG00031: 0.1387377 0.1765848 0.1765848 0.2460060 0.2479239 :EIG00036: 0.2869085 0.3135748 0.3135748 0.3299950 0.4281140 :EIG00041: 0.4752471 0.5163954 0.5163954 0.6300839 0.6611395 :EIG00046: 0.7265765 0.7983106 0.7983106 0.8242663 0.9734008 :EIG00051: 1.0542168 1.1097584 1.1259427 1.1259427 1.1567015 :EIG00056: 1.1567015 1.2009994 1.2391293 1.2898716 1.4046602 :EIG00061: 1.4046602 1.4630315 1.4630315 1.4714064 1.5007506 :EIG00066: 1.5787659 1.5993888 1.6441808 1.6441808 1.7027303 :EIG00071: 1.7305909 1.8856305 1.9289785 1.9374919 1.9374919 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136465 2.00000000 :BAN00031: 31 0.107393 0.179189 2.00000000 :BAN00032: 32 0.126228 0.179189 2.00000000 :BAN00033: 33 0.158843 0.212204 2.00000000 :BAN00034: 34 0.182618 0.247267 2.00000000 :BAN00035: 35 0.188282 0.284168 2.00000000 :BAN00036: 36 0.189523 0.286914 2.00000000 :BAN00037: 37 0.238563 0.315375 1.92232614 :BAN00038: 38 0.238563 0.315812 1.89217659 :BAN00039: 39 0.268309 0.406322 0.10465409 :BAN00040: 40 0.268505 0.429860 0.08084318 :BAN00041: 41 0.351710 0.512967 0.00000000 :BAN00042: 42 0.351710 0.516395 0.00000000 :BAN00043: 43 0.515050 0.681138 0.00000000 :BAN00044: 44 0.538873 0.751348 0.00000000 :BAN00045: 45 0.615266 0.784056 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2163 0.0277 2.1323 4.3182 0.0000 1.3390 1.2595 1.2031 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1471 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272783 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848256 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6120 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.738680 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490510 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986686974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492496547 Ry :2S 001: 2S -59.416047413 Ry :2PP001: 2P* -51.118326928 Ry :2P 001: 2P -50.200898371 Ry :3S 001: 3S -6.085368096 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.558 0.000 0.000 426.558 :1S 002: 1S -860.325503228 Ry :2S 002: 2S -108.457628813 Ry :2PP002: 2P* -96.814219152 Ry :2P 002: 2P -94.126929691 Ry :3S 002: 3S -13.214224228 Ry :3PP002: 3P* -9.303164969 Ry :3P 002: 3P -8.934104280 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.626 0.000 0.000 58.626 :1S 003: 1S -75.265978515 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838446 0.000000 14883.120265 14888.958710 :RTO002: 2 39.079044 0.000000 34991.585632 35030.664676 :RTO003: 3 50.243573 0.000000 823.004933 873.248507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475427 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5802946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003655 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000359 :DIS : CHARGE DISTANCE ( 0.0004757 for atom 1 spin 1) 0.0002924 :BIG check (qbig,qrms,qtot) 0.159D-03 0.245D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00361 DISTAN 0.0001068 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001170 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 3.7121 Expected 0.9413 Next 0.2362 All 3.7298 :INFO : Bounds 0.504D-01 0.200D+00 0.423D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 3.712 PRED 0.941 NEXT 0.236 :INFO : DMIXM and Projections 0.504D-01 0.236D+00 :DIRP : |BROYD|= 0.658D-04 |PRATT|= 0.888D-04 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.378D-03 |PRATT|= 0.304D-03 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5802950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.899019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.953 0.000 0.000 -117.953 partial forces :FOR003: 3.ATOM 97.843 0.000 0.000 -97.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.953 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.843 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.843000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18989 *10**21 V / m**2 V20 TOT/SRF= 0.16445 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09494 0.00000 0.00000 -0.09494 0.00000 0.00000 0.00000 -0.09494 0.00000 0.00000 -0.09494 0.00000 0.00000 0.00000 0.18989 0.00000 0.00000 0.18989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73112 *10**21 V / m**2 V20 TOT/SRF= -1.49919 -0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86556 0.00000 0.00000 0.86556 0.00000 0.00000 0.00000 0.86556 0.00000 0.00000 0.86556 0.00000 0.00000 0.00000 -1.73112 0.00000 0.00000 -1.73112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50919 *10**21 V / m**2 V20 TOT/SRF= -0.44097 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25460 0.00000 0.00000 0.25460 0.00000 0.00000 0.00000 0.25460 0.00000 0.00000 0.25460 0.00000 0.00000 0.00000 -0.50919 0.00000 0.00000 -0.50919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.456 0.000 0.000 -544.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.484 0.000 0.000 -156.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273363E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273363E-01 :DEN : DENSITY INTEGRALS = -6269.139922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41204 -0.39365 v5,v5c,v5x -1.31610 -0.56192 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63648 -0.60166 v5,v5c,v5x 0.03483 0.63648 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970681 -3.5970681 -3.5918647 -3.5918647 -3.5868261 :EIG00006: -3.5856914 -3.4738379 -3.4735568 -2.2207241 -2.2206091 :EIG00011: -2.2200153 -2.2199940 -2.2199769 -2.2199769 -2.2198867 :EIG00016: -2.2198867 -2.2189931 -2.2189549 -1.4116371 -1.4116371 :EIG00021: -1.4104131 -1.4100496 -1.4100496 -1.4087700 -0.5270648 :EIG00026: -0.4353990 -0.0143401 0.0531840 0.0978256 0.0978256 :EIG00031: 0.1387461 0.1765881 0.1765881 0.2460101 0.2479268 :EIG00036: 0.2869170 0.3135796 0.3135796 0.3300041 0.4281152 :EIG00041: 0.4752473 0.5163976 0.5163976 0.6300872 0.6611408 :EIG00046: 0.7265764 0.7983108 0.7983108 0.8242672 0.9734016 :EIG00051: 1.0542171 1.1097585 1.1259450 1.1259450 1.1567018 :EIG00056: 1.1567018 1.2009998 1.2391299 1.2898697 1.4046602 :EIG00061: 1.4046602 1.4630322 1.4630322 1.4714063 1.5007535 :EIG00066: 1.5787677 1.5993898 1.6441805 1.6441805 1.7027312 :EIG00071: 1.7305909 1.8856318 1.9289786 1.9374924 1.9374924 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083819 0.136468 2.00000000 :BAN00031: 31 0.107397 0.179191 2.00000000 :BAN00032: 32 0.126233 0.179191 2.00000000 :BAN00033: 33 0.158847 0.212212 2.00000000 :BAN00034: 34 0.182624 0.247271 2.00000000 :BAN00035: 35 0.188286 0.284171 2.00000000 :BAN00036: 36 0.189528 0.286923 2.00000000 :BAN00037: 37 0.238568 0.315380 1.92232540 :BAN00038: 38 0.238568 0.315816 1.89217267 :BAN00039: 39 0.268315 0.406325 0.10465671 :BAN00040: 40 0.268511 0.429862 0.08084522 :BAN00041: 41 0.351716 0.512969 0.00000000 :BAN00042: 42 0.351716 0.516398 0.00000000 :BAN00043: 43 0.515050 0.681138 0.00000000 :BAN00044: 44 0.538873 0.751349 0.00000000 :BAN00045: 45 0.615267 0.784058 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2163 0.0277 2.1323 4.3182 0.0000 1.3390 1.2594 1.2031 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1471 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.271710 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621710.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6120 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.738648 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254780 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986537582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492487249 Ry :2S 001: 2S -59.416038709 Ry :2PP001: 2P* -51.118318139 Ry :2P 001: 2P -50.200889589 Ry :3S 001: 3S -6.085360587 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.531 0.000 0.000 426.531 :1S 002: 1S -860.325505042 Ry :2S 002: 2S -108.457630339 Ry :2PP002: 2P* -96.814220711 Ry :2P 002: 2P -94.126931245 Ry :3S 002: 3S -13.214225630 Ry :3PP002: 3P* -9.303166360 Ry :3P 002: 3P -8.934105666 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.630 0.000 0.000 58.630 :1S 003: 1S -75.265979197 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838418 0.000000 14883.120168 14888.958586 :RTO002: 2 39.079077 0.000000 34991.585613 35030.664690 :RTO003: 3 50.243597 0.000000 823.004930 873.248527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5769242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5802950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000315 :DIS : CHARGE DISTANCE ( 0.0004529 for atom 1 spin 1) 0.0002775 :BIG check (qbig,qrms,qtot) 0.151D-03 0.234D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00362 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001084 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9461 Expected 0.2362 Next 0.2432 All 0.9296 :INFO : Bounds 0.542D-01 0.200D+00 0.411D+00 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 0.946 PRED 0.236 NEXT 0.243 :INFO : DMIXM and Projections 0.542D-01 0.243D+00 :DIRP : |BROYD|= 0.534D-04 |PRATT|= 0.896D-04 ANGLE= 126.3 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.303D-03 ANGLE= 129.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5802970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.899009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.925 0.000 0.000 -117.925 partial forces :FOR003: 3.ATOM 97.854 0.000 0.000 -97.854 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.925 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.854 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.925000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.854000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18936 *10**21 V / m**2 V20 TOT/SRF= 0.16399 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09468 0.00000 0.00000 -0.09468 0.00000 0.00000 0.00000 -0.09468 0.00000 0.00000 -0.09468 0.00000 0.00000 0.00000 0.18936 0.00000 0.00000 0.18936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73113 *10**21 V / m**2 V20 TOT/SRF= -1.49920 -0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86556 0.00000 0.00000 0.86556 0.00000 0.00000 0.00000 0.86556 0.00000 0.00000 0.86556 0.00000 0.00000 0.00000 -1.73113 0.00000 0.00000 -1.73113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50915 *10**21 V / m**2 V20 TOT/SRF= -0.44094 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25458 0.00000 0.00000 0.25458 0.00000 0.00000 0.00000 0.25458 0.00000 0.00000 0.25458 0.00000 0.00000 0.00000 -0.50915 0.00000 0.00000 -0.50915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.543 0.000 0.000 -544.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.463 0.000 0.000 -156.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273343E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273343E-01 :DEN : DENSITY INTEGRALS = -6269.139763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41204 -0.39366 v5,v5c,v5x -1.31611 -0.56193 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63648 -0.60166 v5,v5c,v5x 0.03482 0.63648 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970749 -3.5970749 -3.5918715 -3.5918715 -3.5868297 :EIG00006: -3.5856950 -3.4738363 -3.4735551 -2.2207233 -2.2206083 :EIG00011: -2.2200145 -2.2199931 -2.2199759 -2.2199759 -2.2198857 :EIG00016: -2.2198857 -2.2189921 -2.2189539 -1.4116354 -1.4116354 :EIG00021: -1.4104117 -1.4100480 -1.4100480 -1.4087685 -0.5270664 :EIG00026: -0.4353996 -0.0143409 0.0531799 0.0978219 0.0978219 :EIG00031: 0.1387391 0.1765850 0.1765850 0.2460065 0.2479246 :EIG00036: 0.2869102 0.3135755 0.3135755 0.3299968 0.4281146 :EIG00041: 0.4752474 0.5163959 0.5163959 0.6300845 0.6611396 :EIG00046: 0.7265760 0.7983110 0.7983110 0.8242666 0.9734012 :EIG00051: 1.0542173 1.1097589 1.1259427 1.1259427 1.1567018 :EIG00056: 1.1567018 1.2009996 1.2391291 1.2898722 1.4046607 :EIG00061: 1.4046607 1.4630315 1.4630315 1.4714064 1.5007506 :EIG00066: 1.5787666 1.5993886 1.6441812 1.6441812 1.7027305 :EIG00071: 1.7305913 1.8856307 1.9289785 1.9374923 1.9374923 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136465 2.00000000 :BAN00031: 31 0.107394 0.179190 2.00000000 :BAN00032: 32 0.126229 0.179190 2.00000000 :BAN00033: 33 0.158844 0.212206 2.00000000 :BAN00034: 34 0.182619 0.247267 2.00000000 :BAN00035: 35 0.188282 0.284169 2.00000000 :BAN00036: 36 0.189523 0.286916 2.00000000 :BAN00037: 37 0.238564 0.315376 1.92232631 :BAN00038: 38 0.238564 0.315812 1.89217626 :BAN00039: 39 0.268310 0.406323 0.10465423 :BAN00040: 40 0.268506 0.429860 0.08084319 :BAN00041: 41 0.351711 0.512968 0.00000000 :BAN00042: 42 0.351711 0.516396 0.00000000 :BAN00043: 43 0.515050 0.681138 0.00000000 :BAN00044: 44 0.538874 0.751348 0.00000000 :BAN00045: 45 0.615266 0.784057 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2163 0.0277 2.1323 4.3182 0.0000 1.3390 1.2595 1.2031 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1471 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272535 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6120 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.738616 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490514 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986657285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492488618 Ry :2S 001: 2S -59.416041842 Ry :2PP001: 2P* -51.118321021 Ry :2P 001: 2P -50.200892494 Ry :3S 001: 3S -6.085366264 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.579 0.000 0.000 426.579 :1S 002: 1S -860.325504430 Ry :2S 002: 2S -108.457629811 Ry :2PP002: 2P* -96.814220187 Ry :2P 002: 2P -94.126930721 Ry :3S 002: 3S -13.214224672 Ry :3PP002: 3P* -9.303165405 Ry :3P 002: 3P -8.934104705 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.625 0.000 0.000 58.625 :1S 003: 1S -75.265978590 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838450 0.000000 14883.120130 14888.958581 :RTO002: 2 39.079049 0.000000 34991.585629 35030.664678 :RTO003: 3 50.243574 0.000000 823.004928 873.248502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5802970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0004769 for atom 1 spin 1) 0.0002921 :BIG check (qbig,qrms,qtot) 0.159D-03 0.245D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00361 DISTAN 0.0001064 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001158 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 1.0501 Expected 0.2432 Next 0.2198 All 1.0647 :INFO : Bounds 0.510D-01 0.200D+00 0.455D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.456 RED 1.050 PRED 0.243 NEXT 0.220 :INFO : DMIXM and Projections 0.510D-01 0.220D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.847D-04 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.303D-03 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.899017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.964 0.000 0.000 -117.964 partial forces :FOR003: 3.ATOM 97.838 0.000 0.000 -97.838 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.964 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.838 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.964000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.838000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.18792 *10**21 V / m**2 V20 TOT/SRF= 0.16275 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09396 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 -0.09396 0.00000 0.00000 -0.09396 0.00000 0.00000 0.00000 0.18792 0.00000 0.00000 0.18792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73144 *10**21 V / m**2 V20 TOT/SRF= -1.49947 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86572 0.00000 0.00000 0.86572 0.00000 0.00000 0.00000 0.86572 0.00000 0.00000 0.86572 0.00000 0.00000 0.00000 -1.73144 0.00000 0.00000 -1.73144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50898 *10**21 V / m**2 V20 TOT/SRF= -0.44079 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25449 0.00000 0.00000 0.25449 0.00000 0.00000 0.00000 0.25449 0.00000 0.00000 0.25449 0.00000 0.00000 0.00000 -0.50898 0.00000 0.00000 -0.50898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.859 0.000 0.000 -544.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.391 0.000 0.000 -156.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273297E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273297E-01 :DEN : DENSITY INTEGRALS = -6269.139846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41206 -0.39366 v5,v5c,v5x -1.31613 -0.56194 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63648 -0.60166 v5,v5c,v5x 0.03482 0.63648 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970852 -3.5970852 -3.5918818 -3.5918818 -3.5868337 :EIG00006: -3.5856990 -3.4738316 -3.4735505 -2.2207226 -2.2206076 :EIG00011: -2.2200137 -2.2199924 -2.2199744 -2.2199744 -2.2198842 :EIG00016: -2.2198842 -2.2189902 -2.2189521 -1.4116307 -1.4116307 :EIG00021: -1.4104074 -1.4100432 -1.4100432 -1.4087642 -0.5270704 :EIG00026: -0.4354010 -0.0143415 0.0531722 0.0978142 0.0978142 :EIG00031: 0.1387257 0.1765785 0.1765785 0.2460002 0.2479219 :EIG00036: 0.2868983 0.3135680 0.3135680 0.3299843 0.4281149 :EIG00041: 0.4752485 0.5163940 0.5163940 0.6300795 0.6611371 :EIG00046: 0.7265740 0.7983127 0.7983127 0.8242658 0.9734013 :EIG00051: 1.0542188 1.1097614 1.1259366 1.1259366 1.1567030 :EIG00056: 1.1567030 1.2009999 1.2391269 1.2898807 1.4046634 :EIG00061: 1.4046634 1.4630299 1.4630299 1.4714070 1.5007434 :EIG00066: 1.5787659 1.5993851 1.6441840 1.6441840 1.7027293 :EIG00071: 1.7305933 1.8856283 1.9289786 1.9374929 1.9374929 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083810 0.136460 2.00000000 :BAN00031: 31 0.107386 0.179188 2.00000000 :BAN00032: 32 0.126220 0.179188 2.00000000 :BAN00033: 33 0.158837 0.212194 2.00000000 :BAN00034: 34 0.182609 0.247261 2.00000000 :BAN00035: 35 0.188273 0.284166 2.00000000 :BAN00036: 36 0.189515 0.286904 2.00000000 :BAN00037: 37 0.238557 0.315368 1.92232952 :BAN00038: 38 0.238557 0.315805 1.89218543 :BAN00039: 39 0.268301 0.406320 0.10464938 :BAN00040: 40 0.268497 0.429860 0.08083991 :BAN00041: 41 0.351704 0.512966 0.00000000 :BAN00042: 42 0.351704 0.516394 0.00000000 :BAN00043: 43 0.515051 0.681141 0.00000000 :BAN00044: 44 0.538877 0.751347 0.00000000 :BAN00045: 45 0.615267 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2163 0.0277 2.1323 4.3182 0.0000 1.3390 1.2595 1.2031 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1471 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.274214 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6119 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.738400 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986834377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466708 Ry :2S 001: 2S -59.416031137 Ry :2PP001: 2P* -51.118308699 Ry :2P 001: 2P -50.200880319 Ry :3S 001: 3S -6.085373917 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.764 0.000 0.000 426.764 :1S 002: 1S -860.325506226 Ry :2S 002: 2S -108.457631237 Ry :2PP002: 2P* -96.814221731 Ry :2P 002: 2P -94.126932250 Ry :3S 002: 3S -13.214223393 Ry :3PP002: 3P* -9.303164109 Ry :3P 002: 3P -8.934103358 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.607 0.000 0.000 58.607 :1S 003: 1S -75.265976314 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838551 0.000000 14883.119577 14888.958128 :RTO002: 2 39.078987 0.000000 34991.585655 35030.664642 :RTO003: 3 50.243514 0.000000 823.004904 873.248418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1078039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003996 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DIS : CHARGE DISTANCE ( 0.0005421 for atom 1 spin 1) 0.0003285 :BIG check (qbig,qrms,qtot) 0.181D-03 0.276D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00361 DISTAN 0.0001141 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001297 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 1.0964 Expected 0.2198 Next 0.1908 All 1.1166 :INFO : Bounds 0.456D-01 0.200D+00 0.524D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.380 RED 1.096 PRED 0.220 NEXT 0.191 :INFO : DMIXM and Projections 0.456D-01 0.191D+00 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.795D-04 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.279D-03 |PRATT|= 0.302D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479430 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.899031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.095 0.000 0.000 -118.095 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.095 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.095000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.18907 *10**21 V / m**2 V20 TOT/SRF= 0.16374 -0.01916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09453 0.00000 0.00000 -0.09453 0.00000 0.00000 0.00000 -0.09453 0.00000 0.00000 -0.09453 0.00000 0.00000 0.00000 0.18907 0.00000 0.00000 0.18907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73147 *10**21 V / m**2 V20 TOT/SRF= -1.49950 -0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86574 0.00000 0.00000 0.86574 0.00000 0.00000 0.00000 0.86574 0.00000 0.00000 0.86574 0.00000 0.00000 0.00000 -1.73147 0.00000 0.00000 -1.73147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.50908 *10**21 V / m**2 V20 TOT/SRF= -0.44088 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25454 0.00000 0.00000 0.25454 0.00000 0.00000 0.00000 0.25454 0.00000 0.00000 0.25454 0.00000 0.00000 0.00000 -0.50908 0.00000 0.00000 -0.50908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.711 0.000 0.000 -544.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.424 0.000 0.000 -156.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273327E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273327E-01 :DEN : DENSITY INTEGRALS = -6269.139761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41205 -0.39366 v5,v5c,v5x -1.31612 -0.56193 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63648 -0.60166 v5,v5c,v5x 0.03482 0.63648 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970793 -3.5970793 -3.5918759 -3.5918759 -3.5868329 :EIG00006: -3.5856983 -3.4738343 -3.4735532 -2.2207239 -2.2206089 :EIG00011: -2.2200151 -2.2199937 -2.2199759 -2.2199759 -2.2198857 :EIG00016: -2.2198857 -2.2189919 -2.2189537 -1.4116335 -1.4116335 :EIG00021: -1.4104099 -1.4100460 -1.4100460 -1.4087667 -0.5270683 :EIG00026: -0.4354005 -0.0143410 0.0531768 0.0978178 0.0978178 :EIG00031: 0.1387334 0.1765816 0.1765816 0.2460026 0.2479226 :EIG00036: 0.2869052 0.3135716 0.3135716 0.3299916 0.4281150 :EIG00041: 0.4752480 0.5163946 0.5163946 0.6300823 0.6611381 :EIG00046: 0.7265745 0.7983120 0.7983120 0.8242662 0.9734015 :EIG00051: 1.0542183 1.1097602 1.1259399 1.1259399 1.1567025 :EIG00056: 1.1567025 1.2009996 1.2391278 1.2898763 1.4046619 :EIG00061: 1.4046619 1.4630306 1.4630306 1.4714065 1.5007473 :EIG00066: 1.5787665 1.5993866 1.6441827 1.6441827 1.7027300 :EIG00071: 1.7305924 1.8856298 1.9289785 1.9374928 1.9374928 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083813 0.136463 2.00000000 :BAN00031: 31 0.107390 0.179190 2.00000000 :BAN00032: 32 0.126225 0.179190 2.00000000 :BAN00033: 33 0.158840 0.212200 2.00000000 :BAN00034: 34 0.182614 0.247263 2.00000000 :BAN00035: 35 0.188278 0.284167 2.00000000 :BAN00036: 36 0.189519 0.286911 2.00000000 :BAN00037: 37 0.238560 0.315372 1.92232814 :BAN00038: 38 0.238560 0.315808 1.89217984 :BAN00039: 39 0.268305 0.406321 0.10465180 :BAN00040: 40 0.268501 0.429860 0.08084022 :BAN00041: 41 0.351708 0.512966 0.00000000 :BAN00042: 42 0.351708 0.516395 0.00000000 :BAN00043: 43 0.515051 0.681140 0.00000000 :BAN00044: 44 0.538875 0.751348 0.00000000 :BAN00045: 45 0.615266 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2163 0.0277 2.1323 4.3182 0.0000 1.3390 1.2595 1.2031 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1471 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272782 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621610.0162 0.0096 0.5476 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6120 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.738448 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986765270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475942 Ry :2S 001: 2S -59.416035926 Ry :2PP001: 2P* -51.118314152 Ry :2P 001: 2P -50.200885712 Ry :3S 001: 3S -6.085370067 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.678 0.000 0.000 426.678 :1S 002: 1S -860.325506725 Ry :2S 002: 2S -108.457631734 Ry :2PP002: 2P* -96.814222199 Ry :2P 002: 2P -94.126932722 Ry :3S 002: 3S -13.214224893 Ry :3PP002: 3P* -9.303165612 Ry :3P 002: 3P -8.934104878 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.616 0.000 0.000 58.616 :1S 003: 1S -75.265978088 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838497 0.000000 14883.119834 14888.958331 :RTO002: 2 39.079027 0.000000 34991.585650 35030.664677 :RTO003: 3 50.243550 0.000000 823.004913 873.248463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1077690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8475345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479430 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0005082 for atom 1 spin 1) 0.0003093 :BIG check (qbig,qrms,qtot) 0.169D-03 0.260D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00361 DISTAN 0.0001096 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001221 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.9510 Expected 0.1908 Next 0.1662 All 0.9431 :INFO : Bounds 0.484D-01 0.200D+00 0.602D+00 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.307 RED 0.951 PRED 0.191 NEXT 0.166 :INFO : DMIXM and Projections 0.484D-01 0.166D+00 :DIRP : |BROYD|= 0.578D-03 |PRATT|= 0.792D-04 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.302D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.899024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.033 0.000 0.000 -118.033 partial forces :FOR003: 3.ATOM 97.808 0.000 0.000 -97.808 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.033 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.808 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.033000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.808000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.20655 *10**21 V / m**2 V20 TOT/SRF= 0.17888 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10328 0.00000 0.00000 -0.10328 0.00000 0.00000 0.00000 -0.10328 0.00000 0.00000 -0.10328 0.00000 0.00000 0.00000 0.20655 0.00000 0.00000 0.20655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73557 *10**21 V / m**2 V20 TOT/SRF= -1.50305 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 -1.73557 0.00000 0.00000 -1.73557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40409E+00 :EFG003: EFG = -0.51018 *10**21 V / m**2 V20 TOT/SRF= -0.44183 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25509 0.00000 0.00000 0.25509 0.00000 0.00000 0.00000 0.25509 0.00000 0.00000 0.25509 0.00000 0.00000 0.00000 -0.51018 0.00000 0.00000 -0.51018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.616 0.000 0.000 -543.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.678 0.000 0.000 -156.678 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181292E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273737E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273737E-01 :DEN : DENSITY INTEGRALS = -6269.138763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01836 0.41198 -0.39362 v5,v5c,v5x -1.31599 -0.56181 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63650 -0.60166 v5,v5c,v5x 0.03483 0.63650 -0.60166 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970049 -3.5970049 -3.5918015 -3.5918015 -3.5868399 :EIG00006: -3.5857053 -3.4738661 -3.4735850 -2.2207541 -2.2206391 :EIG00011: -2.2200452 -2.2200238 -2.2200043 -2.2200043 -2.2199141 :EIG00016: -2.2199141 -2.2190200 -2.2189818 -1.4116666 -1.4116666 :EIG00021: -1.4104384 -1.4100791 -1.4100791 -1.4087952 -0.5270483 :EIG00026: -0.4353981 -0.0143299 0.0532362 0.0978501 0.0978501 :EIG00031: 0.1388272 0.1766103 0.1766103 0.2460159 0.2479241 :EIG00036: 0.2869930 0.3136069 0.3136069 0.3300822 0.4281207 :EIG00041: 0.4752450 0.5163955 0.5163955 0.6301152 0.6611446 :EIG00046: 0.7265684 0.7983114 0.7983114 0.8242726 0.9734103 :EIG00051: 1.0542185 1.1097532 1.1259748 1.1259748 1.1567001 :EIG00056: 1.1567001 1.2009949 1.2391317 1.2898347 1.4046473 :EIG00061: 1.4046473 1.4630347 1.4630347 1.4713989 1.5007900 :EIG00066: 1.5787783 1.5993977 1.6441731 1.6441731 1.7027393 :EIG00071: 1.7305881 1.8856500 1.9289775 1.9374956 1.9374956 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083857 0.136487 2.00000000 :BAN00031: 31 0.107425 0.179210 2.00000000 :BAN00032: 32 0.126272 0.179210 2.00000000 :BAN00033: 33 0.158877 0.212272 2.00000000 :BAN00034: 34 0.182669 0.247281 2.00000000 :BAN00035: 35 0.188324 0.284168 2.00000000 :BAN00036: 36 0.189556 0.286999 2.00000000 :BAN00037: 37 0.238589 0.315408 1.92233205 :BAN00038: 38 0.238589 0.315845 1.89212767 :BAN00039: 39 0.268343 0.406337 0.10469004 :BAN00040: 40 0.268539 0.429872 0.08083229 :BAN00041: 41 0.351754 0.512966 0.00000000 :BAN00042: 42 0.351754 0.516395 0.00000000 :BAN00043: 43 0.515050 0.681126 0.00000000 :BAN00044: 44 0.538864 0.751356 0.00000000 :BAN00045: 45 0.615261 0.784074 0.00000000 Energy to separate low and high energystates: -0.07259 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2160 0.0277 2.1323 4.3181 0.0000 1.3391 1.2591 1.2029 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3866 0.0991 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.249466 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.737800 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254820 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490842 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986319648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492502522 Ry :2S 001: 2S -59.416049398 Ry :2PP001: 2P* -51.118330145 Ry :2P 001: 2P -50.200901464 Ry :3S 001: 3S -6.085325847 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.088 0.000 0.000 426.088 :1S 002: 1S -860.325539607 Ry :2S 002: 2S -108.457660645 Ry :2PP002: 2P* -96.814251492 Ry :2P 002: 2P -94.126961960 Ry :3S 002: 3S -13.214255258 Ry :3PP002: 3P* -9.303195889 Ry :3P 002: 3P -8.934135157 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.694 0.000 0.000 58.694 :1S 003: 1S -75.266005685 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837920 0.000000 14883.121450 14888.959369 :RTO002: 2 39.079579 0.000000 34991.585707 35030.665287 :RTO003: 3 50.243983 0.000000 823.004942 873.248925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0001751 for atom 1 spin 1) 0.0001146 :BIG check (qbig,qrms,qtot) 0.584D-04 0.958D-04 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00365 DISTAN 0.0000588 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000407 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.4468 Expected 0.1662 Next 0.4384 All 0.3496 :INFO : Bounds 0.968D-01 0.200D+00 0.228D+00 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 3.147 RED 0.447 PRED 0.166 NEXT 0.438 :INFO : DMIXM and Projections 0.968D-01 0.438D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.809D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.210D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548274 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.528 0.000 0.000 -117.528 partial forces :FOR003: 3.ATOM 97.984 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.528 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.528000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.984000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.20909 *10**21 V / m**2 V20 TOT/SRF= 0.18108 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10454 0.00000 0.00000 -0.10454 0.00000 0.00000 0.00000 -0.10454 0.00000 0.00000 -0.10454 0.00000 0.00000 0.00000 0.20909 0.00000 0.00000 0.20909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73685 *10**21 V / m**2 V20 TOT/SRF= -1.50416 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86843 0.00000 0.00000 0.86843 0.00000 0.00000 0.00000 0.86843 0.00000 0.00000 0.86843 0.00000 0.00000 0.00000 -1.73685 0.00000 0.00000 -1.73685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51054 *10**21 V / m**2 V20 TOT/SRF= -0.44214 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 -0.51054 0.00000 0.00000 -0.51054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.431 0.000 0.000 -543.431 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.726 0.000 0.000 -156.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273892E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1273892E-01 :DEN : DENSITY INTEGRALS = -6269.138766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01835 0.41196 -0.39361 v5,v5c,v5x -1.31596 -0.56178 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63650 -0.60167 v5,v5c,v5x 0.03483 0.63650 -0.60167 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969871 -3.5969871 -3.5917838 -3.5917838 -3.5868356 :EIG00006: -3.5857010 -3.4738732 -3.4735921 -2.2207606 -2.2206457 :EIG00011: -2.2200517 -2.2200304 -2.2200102 -2.2200102 -2.2199200 :EIG00016: -2.2199200 -2.2190257 -2.2189875 -1.4116741 -1.4116741 :EIG00021: -1.4104446 -1.4100866 -1.4100866 -1.4088014 -0.5270433 :EIG00026: -0.4353969 -0.0143260 0.0532501 0.0978593 0.0978593 :EIG00031: 0.1388486 0.1766181 0.1766181 0.2460227 0.2479278 :EIG00036: 0.2870130 0.3136170 0.3136170 0.3301028 0.4281228 :EIG00041: 0.4752459 0.5163972 0.5163972 0.6301231 0.6611483 :EIG00046: 0.7265678 0.7983117 0.7983117 0.8242753 0.9734165 :EIG00051: 1.0542194 1.1097531 1.1259829 1.1259829 1.1567006 :EIG00056: 1.1567006 1.2009940 1.2391328 1.2898247 1.4046445 :EIG00061: 1.4046445 1.4630359 1.4630359 1.4713994 1.5008004 :EIG00066: 1.5787815 1.5994009 1.6441719 1.6441719 1.7027442 :EIG00071: 1.7305879 1.8856557 1.9289770 1.9374969 1.9374969 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083867 0.136493 2.00000000 :BAN00031: 31 0.107434 0.179216 2.00000000 :BAN00032: 32 0.126284 0.179216 2.00000000 :BAN00033: 33 0.158897 0.212290 2.00000000 :BAN00034: 34 0.182683 0.247288 2.00000000 :BAN00035: 35 0.188337 0.284171 2.00000000 :BAN00036: 36 0.189567 0.287019 2.00000000 :BAN00037: 37 0.238599 0.315418 1.92233549 :BAN00038: 38 0.238599 0.315855 1.89212279 :BAN00039: 39 0.268355 0.406342 0.10470438 :BAN00040: 40 0.268551 0.429875 0.08083734 :BAN00041: 41 0.351767 0.512968 0.00000000 :BAN00042: 42 0.351767 0.516397 0.00000000 :BAN00043: 43 0.515051 0.681125 0.00000000 :BAN00044: 44 0.538863 0.751358 0.00000000 :BAN00045: 45 0.615261 0.784079 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2159 0.0277 2.1323 4.3181 0.0000 1.3391 1.2591 1.2029 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3866 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245686 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6121 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.737525 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490941 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986139486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492500478 Ry :2S 001: 2S -59.416046810 Ry :2PP001: 2P* -51.118327792 Ry :2P 001: 2P -50.200899087 Ry :3S 001: 3S -6.085313190 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.989 0.000 0.000 425.989 :1S 002: 1S -860.325547000 Ry :2S 002: 2S -108.457666915 Ry :2PP002: 2P* -96.814257879 Ry :2P 002: 2P -94.126968331 Ry :3S 002: 3S -13.214261693 Ry :3PP002: 3P* -9.303202307 Ry :3P 002: 3P -8.934141573 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.711 0.000 0.000 58.711 :1S 003: 1S -75.266011149 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837788 0.000000 14883.121854 14888.959642 :RTO002: 2 39.079704 0.000000 34991.585660 35030.665364 :RTO003: 3 50.244081 0.000000 823.004933 873.249014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001003 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DIS : CHARGE DISTANCE ( 0.0001003 for atom 2 spin 1) 0.0000722 :BIG check (qbig,qrms,qtot) 0.334D-04 0.581D-04 0.722D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00369 DISTAN 0.0000472 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000238 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.7015 Expected 0.4384 Next 0.2177 All 0.6171 :INFO : Bounds 0.157D+00 0.200D+00 0.459D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 2.937 RED 0.701 PRED 0.438 NEXT 0.218 :INFO : DMIXM and Projections 0.157D+00 0.218D+00 :DIRP : |BROYD|= 0.523D-03 |PRATT|= 0.981D-04 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.208D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.442 0.000 0.000 -117.442 partial forces :FOR003: 3.ATOM 98.015 0.000 0.000 -98.015 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.442 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.015 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.015000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20896 *10**21 V / m**2 V20 TOT/SRF= 0.18097 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10448 0.00000 0.00000 -0.10448 0.00000 0.00000 0.00000 -0.10448 0.00000 0.00000 -0.10448 0.00000 0.00000 0.00000 0.20896 0.00000 0.00000 0.20896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74213 *10**21 V / m**2 V20 TOT/SRF= -1.50873 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87107 0.00000 0.00000 0.87107 0.00000 0.00000 0.00000 0.87107 0.00000 0.00000 0.87107 0.00000 0.00000 0.00000 -1.74213 0.00000 0.00000 -1.74213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51207 *10**21 V / m**2 V20 TOT/SRF= -0.44347 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 0.25604 0.00000 0.00000 0.25604 0.00000 0.00000 0.00000 -0.51207 0.00000 0.00000 -0.51207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.489 0.000 0.000 -543.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.736 0.000 0.000 -156.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274614E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274614E-01 :DEN : DENSITY INTEGRALS = -6269.139130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41192 -0.39354 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969649 -3.5969649 -3.5917616 -3.5917616 -3.5868242 :EIG00006: -3.5856897 -3.4738833 -3.4736022 -2.2207688 -2.2206539 :EIG00011: -2.2200599 -2.2200385 -2.2200152 -2.2200152 -2.2199250 :EIG00016: -2.2199250 -2.2190298 -2.2189916 -1.4116854 -1.4116854 :EIG00021: -1.4104519 -1.4100978 -1.4100978 -1.4088087 -0.5270315 :EIG00026: -0.4353914 -0.0143122 0.0532730 0.0978752 0.0978752 :EIG00031: 0.1388784 0.1766320 0.1766320 0.2460353 0.2479384 :EIG00036: 0.2870392 0.3136344 0.3136344 0.3301294 0.4281303 :EIG00041: 0.4752599 0.5164015 0.5164015 0.6301351 0.6611636 :EIG00046: 0.7265687 0.7983164 0.7983164 0.8242878 0.9734582 :EIG00051: 1.0542276 1.1097625 1.1259972 1.1259972 1.1567091 :EIG00056: 1.1567091 1.2009929 1.2391351 1.2898047 1.4046407 :EIG00061: 1.4046407 1.4630379 1.4630379 1.4714136 1.5008199 :EIG00066: 1.5787891 1.5994077 1.6441787 1.6441787 1.7027716 :EIG00071: 1.7305926 1.8856734 1.9289747 1.9375042 1.9375042 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136502 2.00000000 :BAN00031: 31 0.107450 0.179230 2.00000000 :BAN00032: 32 0.126303 0.179230 2.00000000 :BAN00033: 33 0.158925 0.212315 2.00000000 :BAN00034: 34 0.182706 0.247302 2.00000000 :BAN00035: 35 0.188359 0.284181 2.00000000 :BAN00036: 36 0.189585 0.287045 2.00000000 :BAN00037: 37 0.238616 0.315436 1.92232568 :BAN00038: 38 0.238616 0.315873 1.89210196 :BAN00039: 39 0.268374 0.406351 0.10471411 :BAN00040: 40 0.268570 0.429884 0.08083898 :BAN00041: 41 0.351786 0.512972 0.00000000 :BAN00042: 42 0.351786 0.516402 0.00000000 :BAN00043: 43 0.515063 0.681142 0.00000000 :BAN00044: 44 0.538877 0.751364 0.00000000 :BAN00045: 45 0.615262 0.784089 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4504 6.2158 0.0277 2.1323 4.3181 0.0000 1.3392 1.2590 1.2029 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3866 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.242776 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736503 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491201 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985749175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492481270 Ry :2S 001: 2S -59.416039559 Ry :2PP001: 2P* -51.118319289 Ry :2P 001: 2P -50.200890688 Ry :3S 001: 3S -6.085295878 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.011 0.000 0.000 426.011 :1S 002: 1S -860.325556977 Ry :2S 002: 2S -108.457673685 Ry :2PP002: 2P* -96.814265016 Ry :2P 002: 2P -94.126975420 Ry :3S 002: 3S -13.214268225 Ry :3PP002: 3P* -9.303208843 Ry :3P 002: 3P -8.934148112 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.744 0.000 0.000 58.744 :1S 003: 1S -75.266016535 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837570 0.000000 14883.123204 14888.960774 :RTO002: 2 39.079845 0.000000 34991.585192 35030.665037 :RTO003: 3 50.244216 0.000000 823.004829 873.249046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0000099 for atom 1 spin 1) 0.0000087 :BIG check (qbig,qrms,qtot) 0.332D-05 0.626D-05 0.870D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00398 DISTAN 0.0000105 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000046 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.273D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.2078 Expected 0.2177 Next 0.5264 All 0.1988 :INFO : Bounds 0.314D+00 0.200D+00 0.190D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 2.732 RED 0.208 PRED 0.218 NEXT 0.526 :INFO : DMIXM and Projections 0.190D+00 0.526D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.245D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.494D-04 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898904 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.478 0.000 0.000 -117.478 partial forces :FOR003: 3.ATOM 97.992 0.000 0.000 -97.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.478 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.992000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20854 *10**21 V / m**2 V20 TOT/SRF= 0.18060 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 0.20854 0.00000 0.00000 0.20854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74309 *10**21 V / m**2 V20 TOT/SRF= -1.50956 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 -1.74309 0.00000 0.00000 -1.74309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51245 *10**21 V / m**2 V20 TOT/SRF= -0.44379 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25622 0.00000 0.00000 0.25622 0.00000 0.00000 0.00000 0.25622 0.00000 0.00000 0.25622 0.00000 0.00000 0.00000 -0.51245 0.00000 0.00000 -0.51245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.577 0.000 0.000 -543.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.725 0.000 0.000 -156.725 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274791E-01 :DEN : DENSITY INTEGRALS = -6269.139239 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56172 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41191 -0.39352 v5,v5c,v5x -1.31591 -0.56172 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969625 -3.5969625 -3.5917593 -3.5917593 -3.5868215 :EIG00006: -3.5856869 -3.4738839 -3.4736028 -2.2207700 -2.2206551 :EIG00011: -2.2200610 -2.2200397 -2.2200158 -2.2200158 -2.2199256 :EIG00016: -2.2199256 -2.2190301 -2.2189919 -1.4116862 -1.4116862 :EIG00021: -1.4104519 -1.4100987 -1.4100987 -1.4088087 -0.5270297 :EIG00026: -0.4353903 -0.0143094 0.0532760 0.0978775 0.0978775 :EIG00031: 0.1388818 0.1766340 0.1766340 0.2460378 0.2479410 :EIG00036: 0.2870420 0.3136371 0.3136371 0.3301321 0.4281318 :EIG00041: 0.4752637 0.5164025 0.5164025 0.6301366 0.6611673 :EIG00046: 0.7265693 0.7983176 0.7983176 0.8242907 0.9734691 :EIG00051: 1.0542298 1.1097652 1.1259991 1.1259991 1.1567115 :EIG00056: 1.1567115 1.2009928 1.2391356 1.2898013 1.4046403 :EIG00061: 1.4046403 1.4630383 1.4630383 1.4714179 1.5008228 :EIG00066: 1.5787905 1.5994089 1.6441810 1.6441810 1.7027786 :EIG00071: 1.7305939 1.8856772 1.9289741 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136504 2.00000000 :BAN00031: 31 0.107452 0.179233 2.00000000 :BAN00032: 32 0.126305 0.179233 2.00000000 :BAN00033: 33 0.158929 0.212318 2.00000000 :BAN00034: 34 0.182709 0.247304 2.00000000 :BAN00035: 35 0.188362 0.284183 2.00000000 :BAN00036: 36 0.189588 0.287048 2.00000000 :BAN00037: 37 0.238619 0.315439 1.92232887 :BAN00038: 38 0.238619 0.315875 1.89210668 :BAN00039: 39 0.268376 0.406353 0.10472091 :BAN00040: 40 0.268573 0.429885 0.08084353 :BAN00041: 41 0.351789 0.512973 0.00000000 :BAN00042: 42 0.351789 0.516402 0.00000000 :BAN00043: 43 0.515066 0.681147 0.00000000 :BAN00044: 44 0.538881 0.751365 0.00000000 :BAN00045: 45 0.615262 0.784091 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4504 6.2158 0.0277 2.1323 4.3181 0.0000 1.3392 1.2590 1.2029 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3866 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.242929 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848488 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736279 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491254 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985677533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475718 Ry :2S 001: 2S -59.416037334 Ry :2PP001: 2P* -51.118316666 Ry :2P 001: 2P -50.200888100 Ry :3S 001: 3S -6.085293565 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.057 0.000 0.000 426.057 :1S 002: 1S -860.325558578 Ry :2S 002: 2S -108.457674581 Ry :2PP002: 2P* -96.814265993 Ry :2P 002: 2P -94.126976386 Ry :3S 002: 3S -13.214269065 Ry :3PP002: 3P* -9.303209689 Ry :3P 002: 3P -8.934148960 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.749 0.000 0.000 58.749 :1S 003: 1S -75.266015745 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837540 0.000000 14883.123462 14888.961003 :RTO002: 2 39.079865 0.000000 34991.585062 35030.664927 :RTO003: 3 50.244223 0.000000 823.004796 873.249019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000223 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.743D-05 0.103D-04 0.127D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000052 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000054 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9013 Expected 0.5264 Next 0.2356 All 1.0309 :INFO : Bounds 0.184D+00 0.200D+00 0.424D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 2.959 RED 0.901 PRED 0.526 NEXT 0.236 :INFO : DMIXM and Projections 0.184D+00 0.236D+00 :DIRP : |BROYD|= 0.403D-04 |PRATT|= 0.129D-04 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.505D-04 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.520 0.000 0.000 -117.520 partial forces :FOR003: 3.ATOM 97.976 0.000 0.000 -97.976 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.520 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.976 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.976000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20832 *10**21 V / m**2 V20 TOT/SRF= 0.18041 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10416 0.00000 0.00000 -0.10416 0.00000 0.00000 0.00000 -0.10416 0.00000 0.00000 -0.10416 0.00000 0.00000 0.00000 0.20832 0.00000 0.00000 0.20832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74224 *10**21 V / m**2 V20 TOT/SRF= -1.50883 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87112 0.00000 0.00000 0.87112 0.00000 0.00000 0.00000 0.87112 0.00000 0.00000 0.87112 0.00000 0.00000 0.00000 -1.74224 0.00000 0.00000 -1.74224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51248 *10**21 V / m**2 V20 TOT/SRF= -0.44382 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 0.25624 0.00000 0.00000 0.25624 0.00000 0.00000 0.00000 -0.51248 0.00000 0.00000 -0.51248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.672 0.000 0.000 -543.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.707 0.000 0.000 -156.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274806E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274806E-01 :DEN : DENSITY INTEGRALS = -6269.139339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969662 -3.5969662 -3.5917629 -3.5917629 -3.5868207 :EIG00006: -3.5856862 -3.4738810 -3.4735999 -2.2207682 -2.2206532 :EIG00011: -2.2200592 -2.2200379 -2.2200144 -2.2200144 -2.2199242 :EIG00016: -2.2199242 -2.2190288 -2.2189907 -1.4116833 -1.4116833 :EIG00021: -1.4104491 -1.4100958 -1.4100958 -1.4088060 -0.5270311 :EIG00026: -0.4353906 -0.0143102 0.0532725 0.0978759 0.0978759 :EIG00031: 0.1388765 0.1766324 0.1766324 0.2460376 0.2479414 :EIG00036: 0.2870375 0.3136353 0.3136353 0.3301273 0.4281313 :EIG00041: 0.4752646 0.5164028 0.5164028 0.6301350 0.6611676 :EIG00046: 0.7265704 0.7983176 0.7983176 0.8242905 0.9734704 :EIG00051: 1.0542301 1.1097658 1.1259968 1.1259968 1.1567120 :EIG00056: 1.1567120 1.2009935 1.2391357 1.2898031 1.4046410 :EIG00061: 1.4046410 1.4630383 1.4630383 1.4714193 1.5008202 :EIG00066: 1.5787900 1.5994085 1.6441821 1.6441821 1.7027795 :EIG00071: 1.7305941 1.8856764 1.9289740 1.9375058 1.9375058 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126302 0.179231 2.00000000 :BAN00033: 33 0.158924 0.212314 2.00000000 :BAN00034: 34 0.182706 0.247304 2.00000000 :BAN00035: 35 0.188360 0.284183 2.00000000 :BAN00036: 36 0.189586 0.287043 2.00000000 :BAN00037: 37 0.238617 0.315437 1.92232874 :BAN00038: 38 0.238617 0.315874 1.89210976 :BAN00039: 39 0.268375 0.406352 0.10471770 :BAN00040: 40 0.268571 0.429884 0.08084379 :BAN00041: 41 0.351786 0.512973 0.00000000 :BAN00042: 42 0.351786 0.516403 0.00000000 :BAN00043: 43 0.515066 0.681149 0.00000000 :BAN00044: 44 0.538883 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4504 6.2158 0.0277 2.1323 4.3181 0.0000 1.3391 1.2590 1.2029 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3866 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244154 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.736400 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491242 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985678842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8269899962 = 26.1207037712 sum_i Sigma_oo(i)*n(i)/2= 81.5856894793 *n/2= 81.6257829338 :EORB -0.70540961272 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474847 Ry :2S 001: 2S -59.416035928 Ry :2PP001: 2P* -51.118315255 Ry :2P 001: 2P -50.200886690 Ry :3S 001: 3S -6.085295494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.107 0.000 0.000 426.107 :1S 002: 1S -860.325556443 Ry :2S 002: 2S -108.457672640 Ry :2PP002: 2P* -96.814264022 Ry :2P 002: 2P -94.126974419 Ry :3S 002: 3S -13.214267430 Ry :3PP002: 3P* -9.303208065 Ry :3P 002: 3P -8.934147346 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.748 0.000 0.000 58.748 :1S 003: 1S -75.266012385 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837576 0.000000 14883.123329 14888.960905 :RTO002: 2 39.079839 0.000000 34991.585023 35030.664862 :RTO003: 3 50.244183 0.000000 823.004781 873.248964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000010 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000032 for atom 1 spin 1) 0.0000020 :BIG check (qbig,qrms,qtot) 0.106D-05 0.153D-05 0.196D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000027 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000007 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.264D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.3814 Expected 0.2356 Next 0.7389 All 0.1750 :INFO : Bounds 0.369D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 2.641 RED 0.381 PRED 0.236 NEXT 0.739 :INFO : DMIXM and Projections 0.135D+00 0.739D+00 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.442D-05 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.233D-04 |PRATT|= 0.644D-05 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548491 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.898905 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.565 0.000 0.000 -117.565 partial forces :FOR003: 3.ATOM 97.959 0.000 0.000 -97.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.565 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.959000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20854 *10**21 V / m**2 V20 TOT/SRF= 0.18060 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 0.20854 0.00000 0.00000 0.20854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74206 *10**21 V / m**2 V20 TOT/SRF= -1.50866 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87103 0.00000 0.00000 0.87103 0.00000 0.00000 0.00000 0.87103 0.00000 0.00000 0.87103 0.00000 0.00000 0.00000 -1.74206 0.00000 0.00000 -1.74206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51253 *10**21 V / m**2 V20 TOT/SRF= -0.44387 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25627 0.00000 0.00000 0.25627 0.00000 0.00000 0.00000 0.25627 0.00000 0.00000 0.25627 0.00000 0.00000 0.00000 -0.51253 0.00000 0.00000 -0.51253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.661 0.000 0.000 -543.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.706 0.000 0.000 -156.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904231E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904231E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274830E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274830E-01 :DEN : DENSITY INTEGRALS = -6269.139393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969658 -3.5969658 -3.5917625 -3.5917625 -3.5868204 :EIG00006: -3.5856859 -3.4738810 -3.4735999 -2.2207675 -2.2206525 :EIG00011: -2.2200586 -2.2200372 -2.2200138 -2.2200138 -2.2199236 :EIG00016: -2.2199236 -2.2190283 -2.2189901 -1.4116833 -1.4116833 :EIG00021: -1.4104491 -1.4100958 -1.4100958 -1.4088059 -0.5270308 :EIG00026: -0.4353902 -0.0143101 0.0532726 0.0978762 0.0978762 :EIG00031: 0.1388767 0.1766327 0.1766327 0.2460379 0.2479418 :EIG00036: 0.2870378 0.3136356 0.3136356 0.3301276 0.4281315 :EIG00041: 0.4752651 0.5164032 0.5164032 0.6301352 0.6611681 :EIG00046: 0.7265708 0.7983177 0.7983177 0.8242908 0.9734718 :EIG00051: 1.0542303 1.1097661 1.1259969 1.1259969 1.1567124 :EIG00056: 1.1567124 1.2009937 1.2391360 1.2898027 1.4046410 :EIG00061: 1.4046410 1.4630385 1.4630385 1.4714200 1.5008204 :EIG00066: 1.5787902 1.5994087 1.6441824 1.6441824 1.7027804 :EIG00071: 1.7305942 1.8856768 1.9289740 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158924 0.212314 2.00000000 :BAN00034: 34 0.182707 0.247304 2.00000000 :BAN00035: 35 0.188360 0.284183 2.00000000 :BAN00036: 36 0.189586 0.287044 2.00000000 :BAN00037: 37 0.238618 0.315437 1.92232884 :BAN00038: 38 0.238618 0.315874 1.89210982 :BAN00039: 39 0.268375 0.406353 0.10471750 :BAN00040: 40 0.268571 0.429885 0.08084383 :BAN00041: 41 0.351787 0.512974 0.00000000 :BAN00042: 42 0.351787 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538883 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.267225 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732226 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489662 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983046254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475227 Ry :2S 001: 2S -59.416035694 Ry :2PP001: 2P* -51.118315092 Ry :2P 001: 2P -50.200886520 Ry :3S 001: 3S -6.085295115 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.098 0.000 0.000 426.098 :1S 002: 1S -860.325555640 Ry :2S 002: 2S -108.457671850 Ry :2PP002: 2P* -96.814263228 Ry :2P 002: 2P -94.126973626 Ry :3S 002: 3S -13.214266785 Ry :3PP002: 3P* -9.303207425 Ry :3P 002: 3P -8.934146710 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.750 0.000 0.000 58.750 :1S 003: 1S -75.266012445 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838185 0.000000 14883.123332 14888.961518 :RTO002: 2 39.083270 0.000000 34991.585004 35030.668274 :RTO003: 3 50.244399 0.000000 823.004777 873.249176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483612 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548491 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001125 :DIS : CHARGE DISTANCE ( 0.0008275 for atom 1 spin 1) 0.0004930 :BIG check (qbig,qrms,qtot) 0.276D-03 0.406D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001373 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001688 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 173.4685 Expected 0.7389 Next 0.0099 All 177.7438 :INFO : Bounds 0.677D-01 0.200D+00 0.101D+02 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 2.654 RED 173.468 PRED 0.739 NEXT 0.010 :INFO : DMIXM and Projections 0.677D-01 0.993D-02 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.111D-03 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.698D-04 |PRATT|= 0.574D-03 ANGLE= 64.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.563 0.000 0.000 -117.563 partial forces :FOR003: 3.ATOM 97.956 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.956000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20808 *10**21 V / m**2 V20 TOT/SRF= 0.18020 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10404 0.00000 0.00000 -0.10404 0.00000 0.00000 0.00000 -0.10404 0.00000 0.00000 -0.10404 0.00000 0.00000 0.00000 0.20808 0.00000 0.00000 0.20808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74239 *10**21 V / m**2 V20 TOT/SRF= -1.50896 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87120 0.00000 0.00000 0.87120 0.00000 0.00000 0.00000 0.87120 0.00000 0.00000 0.87120 0.00000 0.00000 0.00000 -1.74239 0.00000 0.00000 -1.74239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51238 *10**21 V / m**2 V20 TOT/SRF= -0.44373 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25619 0.00000 0.00000 0.25619 0.00000 0.00000 0.00000 0.25619 0.00000 0.00000 0.25619 0.00000 0.00000 0.00000 -0.51238 0.00000 0.00000 -0.51238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.641 0.000 0.000 -543.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.710 0.000 0.000 -156.710 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274762E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274762E-01 :DEN : DENSITY INTEGRALS = -6269.139307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969668 -3.5969668 -3.5917635 -3.5917635 -3.5868215 :EIG00006: -3.5856870 -3.4738814 -3.4736003 -2.2207680 -2.2206530 :EIG00011: -2.2200590 -2.2200377 -2.2200141 -2.2200141 -2.2199239 :EIG00016: -2.2199239 -2.2190285 -2.2189904 -1.4116837 -1.4116837 :EIG00021: -1.4104497 -1.4100962 -1.4100962 -1.4088065 -0.5270312 :EIG00026: -0.4353906 -0.0143105 0.0532721 0.0978754 0.0978754 :EIG00031: 0.1388760 0.1766321 0.1766321 0.2460368 0.2479407 :EIG00036: 0.2870369 0.3136347 0.3136347 0.3301268 0.4281312 :EIG00041: 0.4752637 0.5164025 0.5164025 0.6301347 0.6611667 :EIG00046: 0.7265699 0.7983175 0.7983175 0.8242900 0.9734680 :EIG00051: 1.0542296 1.1097654 1.1259967 1.1259967 1.1567115 :EIG00056: 1.1567115 1.2009933 1.2391355 1.2898039 1.4046411 :EIG00061: 1.4046411 1.4630382 1.4630382 1.4714182 1.5008198 :EIG00066: 1.5787897 1.5994082 1.6441815 1.6441815 1.7027778 :EIG00071: 1.7305940 1.8856757 1.9289742 1.9375056 1.9375056 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136502 2.00000000 :BAN00031: 31 0.107450 0.179231 2.00000000 :BAN00032: 32 0.126302 0.179231 2.00000000 :BAN00033: 33 0.158923 0.212313 2.00000000 :BAN00034: 34 0.182706 0.247303 2.00000000 :BAN00035: 35 0.188359 0.284182 2.00000000 :BAN00036: 36 0.189585 0.287043 2.00000000 :BAN00037: 37 0.238617 0.315436 1.92232894 :BAN00038: 38 0.238617 0.315873 1.89210981 :BAN00039: 39 0.268374 0.406352 0.10471780 :BAN00040: 40 0.268570 0.429884 0.08084345 :BAN00041: 41 0.351786 0.512973 0.00000000 :BAN00042: 42 0.351786 0.516402 0.00000000 :BAN00043: 43 0.515066 0.681147 0.00000000 :BAN00044: 44 0.538882 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784089 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.267212 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732171 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489645 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983093301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475300 Ry :2S 001: 2S -59.416036526 Ry :2PP001: 2P* -51.118315840 Ry :2P 001: 2P -50.200887277 Ry :3S 001: 3S -6.085296180 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.091 0.000 0.000 426.091 :1S 002: 1S -860.325556229 Ry :2S 002: 2S -108.457672552 Ry :2PP002: 2P* -96.814263926 Ry :2P 002: 2P -94.126974324 Ry :3S 002: 3S -13.214267161 Ry :3PP002: 3P* -9.303207792 Ry :3P 002: 3P -8.934147068 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.746 0.000 0.000 58.746 :1S 003: 1S -75.266013423 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838188 0.000000 14883.123305 14888.961494 :RTO002: 2 39.083271 0.000000 34991.585058 35030.668330 :RTO003: 3 50.244405 0.000000 823.004792 873.249197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001144 :DIS : CHARGE DISTANCE ( 0.0008259 for atom 1 spin 1) 0.0004916 :BIG check (qbig,qrms,qtot) 0.275D-03 0.404D-03 0.492D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0001364 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001679 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 0.9942 Expected 0.0099 Next 0.0038 All 0.9948 :INFO : Bounds 0.680D-01 0.200D+00 0.262D+02 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 2.664 RED 0.994 PRED 0.010 NEXT 0.004 :INFO : DMIXM and Projections 0.680D-01 0.382D-02 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.112D-03 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.766D-04 |PRATT|= 0.574D-03 ANGLE= 115.9 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.550 0.000 0.000 -117.550 partial forces :FOR003: 3.ATOM 97.964 0.000 0.000 -97.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.550 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.964000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20868 *10**21 V / m**2 V20 TOT/SRF= 0.18072 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10434 0.00000 0.00000 -0.10434 0.00000 0.00000 0.00000 -0.10434 0.00000 0.00000 -0.10434 0.00000 0.00000 0.00000 0.20868 0.00000 0.00000 0.20868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74189 *10**21 V / m**2 V20 TOT/SRF= -1.50852 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 -1.74189 0.00000 0.00000 -1.74189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51253 *10**21 V / m**2 V20 TOT/SRF= -0.44386 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25627 0.00000 0.00000 0.25627 0.00000 0.00000 0.00000 0.25627 0.00000 0.00000 0.25627 0.00000 0.00000 0.00000 -0.51253 0.00000 0.00000 -0.51253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.645 0.000 0.000 -543.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.707 0.000 0.000 -156.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904263E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274829E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274829E-01 :DEN : DENSITY INTEGRALS = -6269.139396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969656 -3.5969656 -3.5917623 -3.5917623 -3.5868203 :EIG00006: -3.5856858 -3.4738811 -3.4736000 -2.2207673 -2.2206523 :EIG00011: -2.2200583 -2.2200370 -2.2200137 -2.2200137 -2.2199235 :EIG00016: -2.2199235 -2.2190282 -2.2189900 -1.4116834 -1.4116834 :EIG00021: -1.4104492 -1.4100959 -1.4100959 -1.4088060 -0.5270307 :EIG00026: -0.4353901 -0.0143102 0.0532726 0.0978764 0.0978764 :EIG00031: 0.1388769 0.1766329 0.1766329 0.2460381 0.2479418 :EIG00036: 0.2870380 0.3136357 0.3136357 0.3301278 0.4281314 :EIG00041: 0.4752650 0.5164033 0.5164033 0.6301353 0.6611682 :EIG00046: 0.7265710 0.7983176 0.7983176 0.8242908 0.9734715 :EIG00051: 1.0542302 1.1097660 1.1259970 1.1259970 1.1567123 :EIG00056: 1.1567123 1.2009938 1.2391361 1.2898025 1.4046410 :EIG00061: 1.4046410 1.4630386 1.4630386 1.4714199 1.5008204 :EIG00066: 1.5787902 1.5994088 1.6441823 1.6441823 1.7027804 :EIG00071: 1.7305941 1.8856767 1.9289740 1.9375059 1.9375059 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158924 0.212314 2.00000000 :BAN00034: 34 0.182707 0.247304 2.00000000 :BAN00035: 35 0.188360 0.284183 2.00000000 :BAN00036: 36 0.189586 0.287044 2.00000000 :BAN00037: 37 0.238618 0.315437 1.92232886 :BAN00038: 38 0.238618 0.315874 1.89210981 :BAN00039: 39 0.268375 0.406353 0.10471743 :BAN00040: 40 0.268571 0.429885 0.08084390 :BAN00041: 41 0.351787 0.512974 0.00000000 :BAN00042: 42 0.351787 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681149 0.00000000 :BAN00044: 44 0.538883 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.267209 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732251 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489661 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983040490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476168 Ry :2S 001: 2S -59.416035957 Ry :2PP001: 2P* -51.118315440 Ry :2P 001: 2P -50.200886861 Ry :3S 001: 3S -6.085294958 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.088 0.000 0.000 426.088 :1S 002: 1S -860.325555422 Ry :2S 002: 2S -108.457671661 Ry :2PP002: 2P* -96.814263035 Ry :2P 002: 2P -94.126973433 Ry :3S 002: 3S -13.214266637 Ry :3PP002: 3P* -9.303207278 Ry :3P 002: 3P -8.934146564 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.750 0.000 0.000 58.750 :1S 003: 1S -75.266012613 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838185 0.000000 14883.123321 14888.961506 :RTO002: 2 39.083268 0.000000 34991.585007 35030.668275 :RTO003: 3 50.244400 0.000000 823.004777 873.249178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001127 :DIS : CHARGE DISTANCE ( 0.0008280 for atom 1 spin 1) 0.0004932 :BIG check (qbig,qrms,qtot) 0.276D-03 0.406D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001374 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001690 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.267D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 1.0065 Expected 0.0038 Next 0.0049 All 1.0061 :INFO : Bounds 0.676D-01 0.200D+00 0.204D+02 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 2.671 RED 1.007 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.676D-01 0.490D-02 :DIRP : |BROYD|= 0.573D-05 |PRATT|= 0.112D-03 ANGLE= 83.0 DEGREES :DIRB : |BROYD|= 0.157D-04 |PRATT|= 0.574D-03 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.557 0.000 0.000 -117.557 partial forces :FOR003: 3.ATOM 97.957 0.000 0.000 -97.957 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.557 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.957 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.957000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20868 *10**21 V / m**2 V20 TOT/SRF= 0.18072 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10434 0.00000 0.00000 -0.10434 0.00000 0.00000 0.00000 -0.10434 0.00000 0.00000 -0.10434 0.00000 0.00000 0.00000 0.20868 0.00000 0.00000 0.20868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74201 *10**21 V / m**2 V20 TOT/SRF= -1.50863 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87101 0.00000 0.00000 0.87101 0.00000 0.00000 0.00000 0.87101 0.00000 0.00000 0.87101 0.00000 0.00000 0.00000 -1.74201 0.00000 0.00000 -1.74201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51252 *10**21 V / m**2 V20 TOT/SRF= -0.44385 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 0.25626 0.00000 0.00000 0.25626 0.00000 0.00000 0.00000 -0.51252 0.00000 0.00000 -0.51252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.676 0.000 0.000 -543.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.705 0.000 0.000 -156.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274822E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274822E-01 :DEN : DENSITY INTEGRALS = -6269.139391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41192 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969658 -3.5969658 -3.5917625 -3.5917625 -3.5868209 :EIG00006: -3.5856863 -3.4738807 -3.4735996 -2.2207676 -2.2206527 :EIG00011: -2.2200587 -2.2200373 -2.2200140 -2.2200140 -2.2199237 :EIG00016: -2.2199237 -2.2190284 -2.2189902 -1.4116830 -1.4116830 :EIG00021: -1.4104488 -1.4100955 -1.4100955 -1.4088056 -0.5270310 :EIG00026: -0.4353904 -0.0143102 0.0532724 0.0978760 0.0978760 :EIG00031: 0.1388766 0.1766325 0.1766325 0.2460376 0.2479415 :EIG00036: 0.2870377 0.3136354 0.3136354 0.3301276 0.4281314 :EIG00041: 0.4752649 0.5164030 0.5164030 0.6301351 0.6611679 :EIG00046: 0.7265707 0.7983177 0.7983177 0.8242906 0.9734713 :EIG00051: 1.0542302 1.1097660 1.1259967 1.1259967 1.1567123 :EIG00056: 1.1567123 1.2009937 1.2391359 1.2898029 1.4046411 :EIG00061: 1.4046411 1.4630385 1.4630385 1.4714198 1.5008201 :EIG00066: 1.5787902 1.5994086 1.6441824 1.6441824 1.7027801 :EIG00071: 1.7305941 1.8856766 1.9289740 1.9375059 1.9375059 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158924 0.212314 2.00000000 :BAN00034: 34 0.182706 0.247304 2.00000000 :BAN00035: 35 0.188360 0.284183 2.00000000 :BAN00036: 36 0.189586 0.287044 2.00000000 :BAN00037: 37 0.238617 0.315437 1.92232914 :BAN00038: 38 0.238617 0.315874 1.89210996 :BAN00039: 39 0.268375 0.406352 0.10471736 :BAN00040: 40 0.268571 0.429885 0.08084354 :BAN00041: 41 0.351786 0.512974 0.00000000 :BAN00042: 42 0.351786 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681149 0.00000000 :BAN00044: 44 0.538883 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.267107 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732232 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489658 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983052416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474865 Ry :2S 001: 2S -59.416035448 Ry :2PP001: 2P* -51.118314825 Ry :2P 001: 2P -50.200886256 Ry :3S 001: 3S -6.085295277 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.107 0.000 0.000 426.107 :1S 002: 1S -860.325555634 Ry :2S 002: 2S -108.457671881 Ry :2PP002: 2P* -96.814263252 Ry :2P 002: 2P -94.126973650 Ry :3S 002: 3S -13.214266909 Ry :3PP002: 3P* -9.303207549 Ry :3P 002: 3P -8.934146835 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.749 0.000 0.000 58.749 :1S 003: 1S -75.266011995 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838187 0.000000 14883.123317 14888.961504 :RTO002: 2 39.083273 0.000000 34991.585005 35030.668278 :RTO003: 3 50.244394 0.000000 823.004777 873.249171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001124 :DIS : CHARGE DISTANCE ( 0.0008263 for atom 1 spin 1) 0.0004925 :BIG check (qbig,qrms,qtot) 0.275D-03 0.405D-03 0.492D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0001372 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001687 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.9988 Expected 0.0049 Next 0.0025 All 0.9983 :INFO : Bounds 0.677D-01 0.200D+00 0.407D+02 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 2.679 RED 0.999 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.677D-01 0.246D-02 :DIRP : |BROYD|= 0.158D-04 |PRATT|= 0.113D-03 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.305D-04 |PRATT|= 0.574D-03 ANGLE= 117.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477651 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.569 0.000 0.000 -117.569 partial forces :FOR003: 3.ATOM 97.956 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.569 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.956000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20848 *10**21 V / m**2 V20 TOT/SRF= 0.18055 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10424 0.00000 0.00000 -0.10424 0.00000 0.00000 0.00000 -0.10424 0.00000 0.00000 -0.10424 0.00000 0.00000 0.00000 0.20848 0.00000 0.00000 0.20848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74200 *10**21 V / m**2 V20 TOT/SRF= -1.50861 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 -1.74200 0.00000 0.00000 -1.74200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51257 *10**21 V / m**2 V20 TOT/SRF= -0.44390 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51257 0.00000 0.00000 -0.51257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.636 0.000 0.000 -543.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.706 0.000 0.000 -156.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904233E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274849E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274849E-01 :DEN : DENSITY INTEGRALS = -6269.139395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969655 -3.5969655 -3.5917622 -3.5917622 -3.5868197 :EIG00006: -3.5856851 -3.4738814 -3.4736002 -2.2207673 -2.2206524 :EIG00011: -2.2200584 -2.2200371 -2.2200137 -2.2200137 -2.2199235 :EIG00016: -2.2199235 -2.2190282 -2.2189900 -1.4116837 -1.4116837 :EIG00021: -1.4104494 -1.4100962 -1.4100962 -1.4088062 -0.5270304 :EIG00026: -0.4353899 -0.0143098 0.0532729 0.0978768 0.0978768 :EIG00031: 0.1388771 0.1766332 0.1766332 0.2460386 0.2479423 :EIG00036: 0.2870382 0.3136361 0.3136361 0.3301279 0.4281316 :EIG00041: 0.4752654 0.5164034 0.5164034 0.6301355 0.6611687 :EIG00046: 0.7265711 0.7983177 0.7983177 0.8242912 0.9734727 :EIG00051: 1.0542304 1.1097662 1.1259973 1.1259973 1.1567126 :EIG00056: 1.1567126 1.2009937 1.2391361 1.2898021 1.4046409 :EIG00061: 1.4046409 1.4630386 1.4630386 1.4714204 1.5008208 :EIG00066: 1.5787903 1.5994090 1.6441825 1.6441825 1.7027812 :EIG00071: 1.7305943 1.8856771 1.9289739 1.9375061 1.9375061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158924 0.212315 2.00000000 :BAN00034: 34 0.182707 0.247305 2.00000000 :BAN00035: 35 0.188361 0.284184 2.00000000 :BAN00036: 36 0.189587 0.287044 2.00000000 :BAN00037: 37 0.238618 0.315438 1.92232844 :BAN00038: 38 0.238618 0.315874 1.89210962 :BAN00039: 39 0.268376 0.406353 0.10471765 :BAN00040: 40 0.268572 0.429885 0.08084429 :BAN00041: 41 0.351787 0.512974 0.00000000 :BAN00042: 42 0.351787 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538884 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.267374 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732222 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489667 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983032566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476253 Ry :2S 001: 2S -59.416036131 Ry :2PP001: 2P* -51.118315611 Ry :2P 001: 2P -50.200887032 Ry :3S 001: 3S -6.085294705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.082 0.000 0.000 426.082 :1S 002: 1S -860.325555703 Ry :2S 002: 2S -108.457671845 Ry :2PP002: 2P* -96.814263234 Ry :2P 002: 2P -94.126973630 Ry :3S 002: 3S -13.214266673 Ry :3PP002: 3P* -9.303207312 Ry :3P 002: 3P -8.934146596 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.751 0.000 0.000 58.751 :1S 003: 1S -75.266012913 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838181 0.000000 14883.123340 14888.961521 :RTO002: 2 39.083268 0.000000 34991.585000 35030.668269 :RTO003: 3 50.244405 0.000000 823.004774 873.249179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477651 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001126 :DIS : CHARGE DISTANCE ( 0.0008298 for atom 1 spin 1) 0.0004942 :BIG check (qbig,qrms,qtot) 0.277D-03 0.407D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001376 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001693 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.274D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0029 Expected 0.0025 Next 0.0023 All 1.0035 :INFO : Bounds 0.675D-01 0.200D+00 0.441D+02 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 2.744 RED 1.003 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.675D-01 0.227D-02 :DIRP : |BROYD|= 0.270D-05 |PRATT|= 0.115D-03 ANGLE= 133.9 DEGREES :DIRB : |BROYD|= 0.118D-04 |PRATT|= 0.575D-03 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.554 0.000 0.000 -117.554 partial forces :FOR003: 3.ATOM 97.955 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.554 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.955000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20850 *10**21 V / m**2 V20 TOT/SRF= 0.18056 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10425 0.00000 0.00000 -0.10425 0.00000 0.00000 0.00000 -0.10425 0.00000 0.00000 -0.10425 0.00000 0.00000 0.00000 0.20850 0.00000 0.00000 0.20850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74197 *10**21 V / m**2 V20 TOT/SRF= -1.50859 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87099 0.00000 0.00000 0.87099 0.00000 0.00000 0.00000 0.87099 0.00000 0.00000 0.87099 0.00000 0.00000 0.00000 -1.74197 0.00000 0.00000 -1.74197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51258 *10**21 V / m**2 V20 TOT/SRF= -0.44391 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51258 0.00000 0.00000 -0.51258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.629 0.000 0.000 -543.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.706 0.000 0.000 -156.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274851E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274851E-01 :DEN : DENSITY INTEGRALS = -6269.139369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969653 -3.5969653 -3.5917621 -3.5917621 -3.5868195 :EIG00006: -3.5856850 -3.4738813 -3.4736002 -2.2207678 -2.2206528 :EIG00011: -2.2200588 -2.2200375 -2.2200141 -2.2200141 -2.2199239 :EIG00016: -2.2199239 -2.2190286 -2.2189904 -1.4116837 -1.4116837 :EIG00021: -1.4104493 -1.4100961 -1.4100961 -1.4088062 -0.5270304 :EIG00026: -0.4353900 -0.0143098 0.0532731 0.0978769 0.0978769 :EIG00031: 0.1388773 0.1766333 0.1766333 0.2460388 0.2479424 :EIG00036: 0.2870383 0.3136362 0.3136362 0.3301281 0.4281315 :EIG00041: 0.4752654 0.5164034 0.5164034 0.6301355 0.6611687 :EIG00046: 0.7265711 0.7983176 0.7983176 0.8242912 0.9734728 :EIG00051: 1.0542304 1.1097662 1.1259973 1.1259973 1.1567126 :EIG00056: 1.1567126 1.2009937 1.2391361 1.2898019 1.4046409 :EIG00061: 1.4046409 1.4630386 1.4630386 1.4714205 1.5008209 :EIG00066: 1.5787903 1.5994091 1.6441825 1.6441825 1.7027812 :EIG00071: 1.7305943 1.8856772 1.9289739 1.9375061 1.9375061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158925 0.212315 2.00000000 :BAN00034: 34 0.182707 0.247305 2.00000000 :BAN00035: 35 0.188361 0.284184 2.00000000 :BAN00036: 36 0.189587 0.287044 2.00000000 :BAN00037: 37 0.238618 0.315438 1.92232833 :BAN00038: 38 0.238618 0.315875 1.89210952 :BAN00039: 39 0.268376 0.406353 0.10471774 :BAN00040: 40 0.268572 0.429885 0.08084441 :BAN00041: 41 0.351787 0.512974 0.00000000 :BAN00042: 42 0.351787 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538884 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.267386 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732228 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489667 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000000 :SUM : SUM OF EIGENVALUES = -115.983036075 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476653 Ry :2S 001: 2S -59.416036345 Ry :2PP001: 2P* -51.118315853 Ry :2P 001: 2P -50.200887272 Ry :3S 001: 3S -6.085294570 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.078 0.000 0.000 426.078 :1S 002: 1S -860.325556290 Ry :2S 002: 2S -108.457672381 Ry :2PP002: 2P* -96.814263778 Ry :2P 002: 2P -94.126974173 Ry :3S 002: 3S -13.214267097 Ry :3PP002: 3P* -9.303207735 Ry :3P 002: 3P -8.934147016 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.751 0.000 0.000 58.751 :1S 003: 1S -75.266012797 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838179 0.000000 14883.123314 14888.961493 :RTO002: 2 39.083274 0.000000 34991.585009 35030.668283 :RTO003: 3 50.244404 0.000000 823.004773 873.249177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001126 :DIS : CHARGE DISTANCE ( 0.0008310 for atom 1 spin 1) 0.0004950 :BIG check (qbig,qrms,qtot) 0.277D-03 0.407D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001696 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.0017 Expected 0.0023 Next 0.0087 All 1.0018 :INFO : Bounds 0.674D-01 0.200D+00 0.115D+02 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 2.876 RED 1.002 PRED 0.002 NEXT 0.009 :INFO : DMIXM and Projections 0.674D-01 0.867D-02 :DIRP : |BROYD|= 0.953D-05 |PRATT|= 0.121D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.466D-04 |PRATT|= 0.576D-03 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.551 0.000 0.000 -117.551 partial forces :FOR003: 3.ATOM 97.955 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.551 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.551000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.955000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20871 *10**21 V / m**2 V20 TOT/SRF= 0.18075 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10436 0.00000 0.00000 -0.10436 0.00000 0.00000 0.00000 -0.10436 0.00000 0.00000 -0.10436 0.00000 0.00000 0.00000 0.20871 0.00000 0.00000 0.20871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74204 *10**21 V / m**2 V20 TOT/SRF= -1.50865 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87102 0.00000 0.00000 0.87102 0.00000 0.00000 0.00000 0.87102 0.00000 0.00000 0.87102 0.00000 0.00000 0.00000 -1.74204 0.00000 0.00000 -1.74204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51260 *10**21 V / m**2 V20 TOT/SRF= -0.44393 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25630 0.00000 0.00000 0.25630 0.00000 0.00000 0.00000 0.25630 0.00000 0.00000 0.25630 0.00000 0.00000 0.00000 -0.51260 0.00000 0.00000 -0.51260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.608 0.000 0.000 -543.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.710 0.000 0.000 -156.710 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274861E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274861E-01 :DEN : DENSITY INTEGRALS = -6269.139337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31591 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969644 -3.5969644 -3.5917612 -3.5917612 -3.5868197 :EIG00006: -3.5856851 -3.4738819 -3.4736008 -2.2207682 -2.2206533 :EIG00011: -2.2200593 -2.2200379 -2.2200145 -2.2200145 -2.2199243 :EIG00016: -2.2199243 -2.2190290 -2.2189908 -1.4116843 -1.4116843 :EIG00021: -1.4104499 -1.4100968 -1.4100968 -1.4088067 -0.5270300 :EIG00026: -0.4353899 -0.0143096 0.0532739 0.0978774 0.0978774 :EIG00031: 0.1388787 0.1766337 0.1766337 0.2460390 0.2479424 :EIG00036: 0.2870395 0.3136368 0.3136368 0.3301293 0.4281316 :EIG00041: 0.4752654 0.5164034 0.5164034 0.6301360 0.6611689 :EIG00046: 0.7265711 0.7983176 0.7983176 0.8242914 0.9734731 :EIG00051: 1.0542304 1.1097661 1.1259979 1.1259979 1.1567125 :EIG00056: 1.1567125 1.2009936 1.2391362 1.2898011 1.4046406 :EIG00061: 1.4046406 1.4630387 1.4630387 1.4714204 1.5008217 :EIG00066: 1.5787904 1.5994093 1.6441823 1.6441823 1.7027815 :EIG00071: 1.7305942 1.8856776 1.9289739 1.9375062 1.9375062 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083887 0.136504 2.00000000 :BAN00031: 31 0.107452 0.179231 2.00000000 :BAN00032: 32 0.126304 0.179231 2.00000000 :BAN00033: 33 0.158926 0.212316 2.00000000 :BAN00034: 34 0.182708 0.247305 2.00000000 :BAN00035: 35 0.188362 0.284184 2.00000000 :BAN00036: 36 0.189588 0.287045 2.00000000 :BAN00037: 37 0.238619 0.315438 1.92232835 :BAN00038: 38 0.238619 0.315875 1.89210878 :BAN00039: 39 0.268376 0.406353 0.10471845 :BAN00040: 40 0.268572 0.429885 0.08084441 :BAN00041: 41 0.351788 0.512974 0.00000000 :BAN00042: 42 0.351788 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538884 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.267096 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732215 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489673 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983032656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477899 Ry :2S 001: 2S -59.416037204 Ry :2PP001: 2P* -51.118316781 Ry :2P 001: 2P -50.200888193 Ry :3S 001: 3S -6.085294070 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.066 0.000 0.000 426.066 :1S 002: 1S -860.325556772 Ry :2S 002: 2S -108.457672793 Ry :2PP002: 2P* -96.814264197 Ry :2P 002: 2P -94.126974591 Ry :3S 002: 3S -13.214267547 Ry :3PP002: 3P* -9.303208183 Ry :3P 002: 3P -8.934147465 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.753 0.000 0.000 58.753 :1S 003: 1S -75.266013326 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838169 0.000000 14883.123355 14888.961524 :RTO002: 2 39.083283 0.000000 34991.585009 35030.668291 :RTO003: 3 50.244412 0.000000 823.004773 873.249185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001131 :DIS : CHARGE DISTANCE ( 0.0008368 for atom 1 spin 1) 0.0004983 :BIG check (qbig,qrms,qtot) 0.279D-03 0.410D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001385 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001699 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 1.0036 Expected 0.0087 Next 0.0027 All 1.0023 :INFO : Bounds 0.672D-01 0.200D+00 0.376D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.072 RED 1.004 PRED 0.009 NEXT 0.003 :INFO : DMIXM and Projections 0.672D-01 0.266D-02 :DIRP : |BROYD|= 0.881D-05 |PRATT|= 0.129D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.530D-04 |PRATT|= 0.578D-03 ANGLE= 107.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.542 0.000 0.000 -117.542 partial forces :FOR003: 3.ATOM 97.957 0.000 0.000 -97.957 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.542 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.957 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.542000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.957000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20841 *10**21 V / m**2 V20 TOT/SRF= 0.18049 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10420 0.00000 0.00000 -0.10420 0.00000 0.00000 0.00000 -0.10420 0.00000 0.00000 -0.10420 0.00000 0.00000 0.00000 0.20841 0.00000 0.00000 0.20841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74204 *10**21 V / m**2 V20 TOT/SRF= -1.50865 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87102 0.00000 0.00000 0.87102 0.00000 0.00000 0.00000 0.87102 0.00000 0.00000 0.87102 0.00000 0.00000 0.00000 -1.74204 0.00000 0.00000 -1.74204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51259 *10**21 V / m**2 V20 TOT/SRF= -0.44392 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51259 0.00000 0.00000 -0.51259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.613 0.000 0.000 -543.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.706 0.000 0.000 -156.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904226E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274858E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274858E-01 :DEN : DENSITY INTEGRALS = -6269.139376 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969647 -3.5969647 -3.5917614 -3.5917614 -3.5868187 :EIG00006: -3.5856842 -3.4738817 -3.4736005 -2.2207681 -2.2206531 :EIG00011: -2.2200591 -2.2200378 -2.2200144 -2.2200144 -2.2199242 :EIG00016: -2.2199242 -2.2190289 -2.2189907 -1.4116840 -1.4116840 :EIG00021: -1.4104496 -1.4100965 -1.4100965 -1.4088065 -0.5270302 :EIG00026: -0.4353899 -0.0143096 0.0532736 0.0978774 0.0978774 :EIG00031: 0.1388780 0.1766337 0.1766337 0.2460394 0.2479429 :EIG00036: 0.2870390 0.3136368 0.3136368 0.3301288 0.4281316 :EIG00041: 0.4752655 0.5164036 0.5164036 0.6301358 0.6611690 :EIG00046: 0.7265711 0.7983177 0.7983177 0.8242914 0.9734732 :EIG00051: 1.0542305 1.1097663 1.1259976 1.1259976 1.1567126 :EIG00056: 1.1567126 1.2009936 1.2391361 1.2898016 1.4046408 :EIG00061: 1.4046408 1.4630387 1.4630387 1.4714206 1.5008214 :EIG00066: 1.5787904 1.5994092 1.6441825 1.6441825 1.7027815 :EIG00071: 1.7305943 1.8856774 1.9289739 1.9375062 1.9375062 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083887 0.136503 2.00000000 :BAN00031: 31 0.107452 0.179231 2.00000000 :BAN00032: 32 0.126304 0.179231 2.00000000 :BAN00033: 33 0.158925 0.212316 2.00000000 :BAN00034: 34 0.182708 0.247306 2.00000000 :BAN00035: 35 0.188361 0.284184 2.00000000 :BAN00036: 36 0.189588 0.287045 2.00000000 :BAN00037: 37 0.238619 0.315438 1.92232797 :BAN00038: 38 0.238619 0.315875 1.89210917 :BAN00039: 39 0.268376 0.406353 0.10471805 :BAN00040: 40 0.268573 0.429885 0.08084481 :BAN00041: 41 0.351788 0.512974 0.00000000 :BAN00042: 42 0.351788 0.516404 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538884 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1453 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.267432 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732196 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489673 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983026233 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476069 Ry :2S 001: 2S -59.416035805 Ry :2PP001: 2P* -51.118315312 Ry :2P 001: 2P -50.200886731 Ry :3S 001: 3S -6.085293845 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.068 0.000 0.000 426.068 :1S 002: 1S -860.325556864 Ry :2S 002: 2S -108.457672878 Ry :2PP002: 2P* -96.814264289 Ry :2P 002: 2P -94.126974682 Ry :3S 002: 3S -13.214267403 Ry :3PP002: 3P* -9.303208038 Ry :3P 002: 3P -8.934147315 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.751 0.000 0.000 58.751 :1S 003: 1S -75.266013160 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838175 0.000000 14883.123302 14888.961476 :RTO002: 2 39.083278 0.000000 34991.585015 35030.668294 :RTO003: 3 50.244409 0.000000 823.004770 873.249179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008344 for atom 1 spin 1) 0.0004969 :BIG check (qbig,qrms,qtot) 0.278D-03 0.409D-03 0.497D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001381 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001703 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9997 Expected 0.0027 Next 0.0028 All 1.0017 :INFO : Bounds 0.671D-01 0.200D+00 0.361D+02 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.096 RED 1.000 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.671D-01 0.277D-02 :DIRP : |BROYD|= 0.634D-05 |PRATT|= 0.130D-03 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.578D-03 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.545 0.000 0.000 -117.545 partial forces :FOR003: 3.ATOM 97.955 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.545 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.955000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.20853 *10**21 V / m**2 V20 TOT/SRF= 0.18059 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 -0.10427 0.00000 0.00000 -0.10427 0.00000 0.00000 0.00000 0.20853 0.00000 0.00000 0.20853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74197 *10**21 V / m**2 V20 TOT/SRF= -1.50859 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87098 0.00000 0.00000 0.87098 0.00000 0.00000 0.00000 0.87098 0.00000 0.00000 0.87098 0.00000 0.00000 0.00000 -1.74197 0.00000 0.00000 -1.74197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51258 *10**21 V / m**2 V20 TOT/SRF= -0.44391 -0.02426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51258 0.00000 0.00000 -0.51258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.639 0.000 0.000 -543.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.707 0.000 0.000 -156.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904239E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274852E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274852E-01 :DEN : DENSITY INTEGRALS = -6269.139391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41191 -0.39352 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969653 -3.5969653 -3.5917620 -3.5917620 -3.5868195 :EIG00006: -3.5856850 -3.4738814 -3.4736003 -2.2207675 -2.2206525 :EIG00011: -2.2200586 -2.2200372 -2.2200139 -2.2200139 -2.2199236 :EIG00016: -2.2199236 -2.2190284 -2.2189902 -1.4116837 -1.4116837 :EIG00021: -1.4104494 -1.4100962 -1.4100962 -1.4088063 -0.5270304 :EIG00026: -0.4353899 -0.0143098 0.0532731 0.0978769 0.0978769 :EIG00031: 0.1388773 0.1766333 0.1766333 0.2460388 0.2479424 :EIG00036: 0.2870383 0.3136363 0.3136363 0.3301281 0.4281315 :EIG00041: 0.4752654 0.5164035 0.5164035 0.6301356 0.6611687 :EIG00046: 0.7265712 0.7983176 0.7983176 0.8242912 0.9734728 :EIG00051: 1.0542304 1.1097662 1.1259973 1.1259973 1.1567125 :EIG00056: 1.1567125 1.2009937 1.2391362 1.2898019 1.4046409 :EIG00061: 1.4046409 1.4630387 1.4630387 1.4714205 1.5008210 :EIG00066: 1.5787903 1.5994091 1.6441824 1.6441824 1.7027812 :EIG00071: 1.7305942 1.8856772 1.9289739 1.9375061 1.9375061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083886 0.136503 2.00000000 :BAN00031: 31 0.107451 0.179231 2.00000000 :BAN00032: 32 0.126303 0.179231 2.00000000 :BAN00033: 33 0.158925 0.212315 2.00000000 :BAN00034: 34 0.182707 0.247305 2.00000000 :BAN00035: 35 0.188361 0.284184 2.00000000 :BAN00036: 36 0.189587 0.287044 2.00000000 :BAN00037: 37 0.238618 0.315438 1.92232834 :BAN00038: 38 0.238618 0.315875 1.89210953 :BAN00039: 39 0.268376 0.406353 0.10471771 :BAN00040: 40 0.268572 0.429885 0.08084442 :BAN00041: 41 0.351787 0.512974 0.00000000 :BAN00042: 42 0.351787 0.516403 0.00000000 :BAN00043: 43 0.515067 0.681150 0.00000000 :BAN00044: 44 0.538884 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784090 0.00000000 Energy to separate low and high energystates: -0.07256 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79273 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2145 0.0277 2.1324 4.3182 0.0000 1.3377 1.2582 1.2035 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3868 0.0993 6.1454 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.267375 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622410.0162 0.0096 0.5478 1.0746 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2200 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0897 1.6128 0.1005 0.0545 0.2123 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.732226 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0944 0.1146 0.1283 0.0394 0.1527 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489668 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983031327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476383 Ry :2S 001: 2S -59.416036161 Ry :2PP001: 2P* -51.118315655 Ry :2P 001: 2P -50.200887075 Ry :3S 001: 3S -6.085294539 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.084 0.000 0.000 426.084 :1S 002: 1S -860.325555857 Ry :2S 002: 2S -108.457671976 Ry :2PP002: 2P* -96.814263367 Ry :2P 002: 2P -94.126973763 Ry :3S 002: 3S -13.214266830 Ry :3PP002: 3P* -9.303207470 Ry :3P 002: 3P -8.934146754 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.751 0.000 0.000 58.751 :1S 003: 1S -75.266012875 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838179 0.000000 14883.123357 14888.961536 :RTO002: 2 39.083272 0.000000 34991.584997 35030.668268 :RTO003: 3 50.244405 0.000000 823.004774 873.249179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1060756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483623 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001127 :DIS : CHARGE DISTANCE ( 0.0008312 for atom 1 spin 1) 0.0004950 :BIG check (qbig,qrms,qtot) 0.277D-03 0.408D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001696 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9969 Expected 0.0028 Next 0.0833 All 0.9962 :INFO : Bounds 0.674D-01 0.200D+00 0.120D+01 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 0.997 PRED 0.003 NEXT 0.083 :INFO : DMIXM and Projections 0.674D-01 0.833D-01 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.154D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.539D-02 |PRATT|= 0.584D-03 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.555 0.000 0.000 -117.555 partial forces :FOR003: 3.ATOM 97.956 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.555 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.956000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21638 *10**21 V / m**2 V20 TOT/SRF= 0.18739 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10819 0.00000 0.00000 -0.10819 0.00000 0.00000 0.00000 -0.10819 0.00000 0.00000 -0.10819 0.00000 0.00000 0.00000 0.21638 0.00000 0.00000 0.21638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73674 *10**21 V / m**2 V20 TOT/SRF= -1.50406 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86837 0.00000 0.00000 0.86837 0.00000 0.00000 0.00000 0.86837 0.00000 0.00000 0.86837 0.00000 0.00000 0.00000 -1.73674 0.00000 0.00000 -1.73674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51027 *10**21 V / m**2 V20 TOT/SRF= -0.44190 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 -0.51027 0.00000 0.00000 -0.51027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.463 0.000 0.000 -543.463 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.119 0.000 0.000 -156.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274379E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274379E-01 :DEN : DENSITY INTEGRALS = -6269.146178 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41207 -0.39354 v5,v5c,v5x -1.31611 -0.56196 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970190 -3.5970190 -3.5918153 -3.5918153 -3.5869327 :EIG00006: -3.5857981 -3.4738179 -3.4735368 -2.2206564 -2.2205415 :EIG00011: -2.2199471 -2.2199258 -2.2199054 -2.2199054 -2.2198151 :EIG00016: -2.2198151 -2.2189210 -2.2188829 -1.4116175 -1.4116175 :EIG00021: -1.4103944 -1.4100302 -1.4100302 -1.4087514 -0.5270452 :EIG00026: -0.4353690 -0.0143228 0.0532122 0.0978050 0.0978050 :EIG00031: 0.1387894 0.1765833 0.1765833 0.2459338 0.2478827 :EIG00036: 0.2869676 0.3135582 0.3135582 0.3300660 0.4281473 :EIG00041: 0.4752924 0.5164040 0.5164040 0.6301042 0.6611382 :EIG00046: 0.7265558 0.7983429 0.7983429 0.8242932 0.9734876 :EIG00051: 1.0542454 1.1097918 1.1259401 1.1259401 1.1567453 :EIG00056: 1.1567453 1.2010223 1.2391365 1.2898961 1.4046781 :EIG00061: 1.4046781 1.4630316 1.4630316 1.4714274 1.5007356 :EIG00066: 1.5788056 1.5993708 1.6442217 1.6442217 1.7027858 :EIG00071: 1.7306098 1.8856480 1.9289846 1.9375264 1.9375264 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136484 2.00000000 :BAN00031: 31 0.107389 0.179213 2.00000000 :BAN00032: 32 0.126236 0.179213 2.00000000 :BAN00033: 33 0.158857 0.212226 2.00000000 :BAN00034: 34 0.182605 0.247199 2.00000000 :BAN00035: 35 0.188253 0.284127 2.00000000 :BAN00036: 36 0.189491 0.286974 2.00000000 :BAN00037: 37 0.238524 0.315359 1.92241277 :BAN00038: 38 0.238524 0.315795 1.89217716 :BAN00039: 39 0.268277 0.406328 0.10465189 :BAN00040: 40 0.268473 0.429893 0.08075817 :BAN00041: 41 0.351721 0.512976 0.00000000 :BAN00042: 42 0.351721 0.516404 0.00000000 :BAN00043: 43 0.515089 0.681196 0.00000000 :BAN00044: 44 0.538933 0.751366 0.00000000 :BAN00045: 45 0.615278 0.784063 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4507 6.2152 0.0277 2.1325 4.3182 0.0000 1.3379 1.2582 1.2033 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.248222 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2198 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0896 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735188 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.488924 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982203461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8100231175 = 26.1191542868 sum_i Sigma_oo(i)*n(i)/2= 81.5760233633 *n/2= 81.568712503 :EORB -0.699514498778 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492388329 Ry :2S 001: 2S -59.415964408 Ry :2PP001: 2P* -51.118239689 Ry :2P 001: 2P -50.200811536 Ry :3S 001: 3S -6.085359959 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.727 0.000 0.000 425.727 :1S 002: 1S -860.325416298 Ry :2S 002: 2S -108.457548919 Ry :2PP002: 2P* -96.814138211 Ry :2P 002: 2P -94.126848892 Ry :3S 002: 3S -13.214153666 Ry :3PP002: 3P* -9.303094571 Ry :3P 002: 3P -8.934034067 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.571 0.000 0.000 58.571 :1S 003: 1S -75.265976789 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839501 0.000000 14883.114283 14888.953784 :RTO002: 2 39.081328 0.000000 34991.585410 35030.666738 :RTO003: 3 50.243607 0.000000 823.004563 873.248170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0001232 for atom 1 spin 1) 0.0000544 :BIG check (qbig,qrms,qtot) 0.411D-04 0.517D-04 0.544D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00446 DISTAN 0.0000321 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000297 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.2061 Expected 0.0833 Next 0.9399 All 0.1795 :INFO : Bounds 0.135D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.598 RED 0.206 PRED 0.083 NEXT 0.940 :INFO : DMIXM and Projections 0.106D+00 0.940D+00 :DIRP : |BROYD|= 0.979D-04 |PRATT|= 0.556D-04 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.165D-03 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.890575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.736 0.000 0.000 -117.736 partial forces :FOR003: 3.ATOM 97.548 0.000 0.000 -97.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.736 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.736000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.548000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21562 *10**21 V / m**2 V20 TOT/SRF= 0.18673 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10781 0.00000 0.00000 -0.10781 0.00000 0.00000 0.00000 -0.10781 0.00000 0.00000 -0.10781 0.00000 0.00000 0.00000 0.21562 0.00000 0.00000 0.21562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73753 *10**21 V / m**2 V20 TOT/SRF= -1.50474 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86876 0.00000 0.00000 0.86876 0.00000 0.00000 0.00000 0.86876 0.00000 0.00000 0.86876 0.00000 0.00000 0.00000 -1.73753 0.00000 0.00000 -1.73753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51001 *10**21 V / m**2 V20 TOT/SRF= -0.44168 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25501 0.00000 0.00000 0.25501 0.00000 0.00000 0.00000 0.25501 0.00000 0.00000 0.25501 0.00000 0.00000 0.00000 -0.51001 0.00000 0.00000 -0.51001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.712 0.000 0.000 -543.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.135 0.000 0.000 -156.135 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904120E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274299E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274299E-01 :DEN : DENSITY INTEGRALS = -6269.144989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41208 -0.39355 v5,v5c,v5x -1.31612 -0.56197 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970411 -3.5970411 -3.5918375 -3.5918375 -3.5869540 :EIG00006: -3.5858195 -3.4738129 -3.4735318 -2.2206574 -2.2205425 :EIG00011: -2.2199481 -2.2199268 -2.2199064 -2.2199064 -2.2198162 :EIG00016: -2.2198162 -2.2189220 -2.2188838 -1.4116123 -1.4116123 :EIG00021: -1.4103897 -1.4100249 -1.4100249 -1.4087467 -0.5270488 :EIG00026: -0.4353710 -0.0143270 0.0532013 0.0977930 0.0977930 :EIG00031: 0.1387714 0.1765743 0.1765743 0.2459172 0.2478698 :EIG00036: 0.2869471 0.3135448 0.3135448 0.3300454 0.4281438 :EIG00041: 0.4752909 0.5163968 0.5163968 0.6300964 0.6611321 :EIG00046: 0.7265543 0.7983422 0.7983422 0.8242899 0.9734825 :EIG00051: 1.0542438 1.1097903 1.1259361 1.1259361 1.1567438 :EIG00056: 1.1567438 1.2010215 1.2391362 1.2898997 1.4046777 :EIG00061: 1.4046777 1.4630306 1.4630306 1.4714254 1.5007302 :EIG00066: 1.5788014 1.5993687 1.6442216 1.6442216 1.7027813 :EIG00071: 1.7306084 1.8856455 1.9289849 1.9375252 1.9375252 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083831 0.136478 2.00000000 :BAN00031: 31 0.107378 0.179210 2.00000000 :BAN00032: 32 0.126224 0.179210 2.00000000 :BAN00033: 33 0.158848 0.212208 2.00000000 :BAN00034: 34 0.182590 0.247182 2.00000000 :BAN00035: 35 0.188239 0.284115 2.00000000 :BAN00036: 36 0.189475 0.286953 2.00000000 :BAN00037: 37 0.238507 0.315345 1.92241809 :BAN00038: 38 0.238507 0.315782 1.89218377 :BAN00039: 39 0.268258 0.406319 0.10464833 :BAN00040: 40 0.268454 0.429888 0.08074980 :BAN00041: 41 0.351703 0.512969 0.00000000 :BAN00042: 42 0.351703 0.516397 0.00000000 :BAN00043: 43 0.515088 0.681195 0.00000000 :BAN00044: 44 0.538931 0.751364 0.00000000 :BAN00045: 45 0.615274 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2582 1.2026 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.211791 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2198 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736252 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489883 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983634661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492417022 Ry :2S 001: 2S -59.415993200 Ry :2PP001: 2P* -51.118268580 Ry :2P 001: 2P -50.200840416 Ry :3S 001: 3S -6.085382373 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.870 0.000 0.000 425.870 :1S 002: 1S -860.325419454 Ry :2S 002: 2S -108.457551759 Ry :2PP002: 2P* -96.814141137 Ry :2P 002: 2P -94.126851807 Ry :3S 002: 3S -13.214154735 Ry :3PP002: 3P* -9.303095623 Ry :3P 002: 3P -8.934035083 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.567 0.000 0.000 58.567 :1S 003: 1S -75.265969610 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839709 0.000000 14883.115027 14888.954736 :RTO002: 2 39.080357 0.000000 34991.585425 35030.665782 :RTO003: 3 50.243556 0.000000 823.004604 873.248160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0003665 for atom 1 spin 1) 0.0001848 :BIG check (qbig,qrms,qtot) 0.122D-03 0.165D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00442 DISTAN 0.0000630 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000859 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 2.4714 Expected 0.9399 Next 0.3123 All 2.8031 :INFO : Bounds 0.532D-01 0.200D+00 0.320D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 2.471 PRED 0.940 NEXT 0.312 :INFO : DMIXM and Projections 0.532D-01 0.312D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.547D-04 ANGLE= 134.0 DEGREES :DIRB : |BROYD|= 0.437D-03 |PRATT|= 0.232D-03 ANGLE= 134.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.842 0.000 0.000 -117.842 partial forces :FOR003: 3.ATOM 97.568 0.000 0.000 -97.568 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.842 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.842000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.568000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30663E+00 :EFG001: EFG = 0.21757 *10**21 V / m**2 V20 TOT/SRF= 0.18842 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10879 0.00000 0.00000 -0.10879 0.00000 0.00000 0.00000 -0.10879 0.00000 0.00000 -0.10879 0.00000 0.00000 0.00000 0.21757 0.00000 0.00000 0.21757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73625 *10**21 V / m**2 V20 TOT/SRF= -1.50363 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86812 0.00000 0.00000 0.86812 0.00000 0.00000 0.00000 0.86812 0.00000 0.00000 0.86812 0.00000 0.00000 0.00000 -1.73625 0.00000 0.00000 -1.73625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51006 *10**21 V / m**2 V20 TOT/SRF= -0.44173 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25503 0.00000 0.00000 0.25503 0.00000 0.00000 0.00000 0.25503 0.00000 0.00000 0.25503 0.00000 0.00000 0.00000 -0.51006 0.00000 0.00000 -0.51006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.536 0.000 0.000 -543.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.064 0.000 0.000 -156.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182332E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274357E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274357E-01 :DEN : DENSITY INTEGRALS = -6269.146612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41209 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01855 0.41209 -0.39354 v5,v5c,v5x -1.31613 -0.56198 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60169 v5,v5c,v5x 0.03483 0.63653 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970275 -3.5970275 -3.5918237 -3.5918237 -3.5869479 :EIG00006: -3.5858134 -3.4738103 -3.4735292 -2.2206462 -2.2205312 :EIG00011: -2.2199368 -2.2199155 -2.2198955 -2.2198955 -2.2198053 :EIG00016: -2.2198053 -2.2189113 -2.2188731 -1.4116096 -1.4116096 :EIG00021: -1.4103876 -1.4100223 -1.4100223 -1.4087446 -0.5270475 :EIG00026: -0.4353674 -0.0143248 0.0532045 0.0977959 0.0977959 :EIG00031: 0.1387782 0.1765769 0.1765769 0.2459207 0.2478748 :EIG00036: 0.2869578 0.3135483 0.3135483 0.3300571 0.4281483 :EIG00041: 0.4752954 0.5164029 0.5164029 0.6301000 0.6611347 :EIG00046: 0.7265545 0.7983453 0.7983453 0.8242930 0.9734901 :EIG00051: 1.0542469 1.1097944 1.1259337 1.1259337 1.1567486 :EIG00056: 1.1567486 1.2010252 1.2391366 1.2899052 1.4046816 :EIG00061: 1.4046816 1.4630309 1.4630309 1.4714287 1.5007264 :EIG00066: 1.5788065 1.5993668 1.6442260 1.6442260 1.7027869 :EIG00071: 1.7306110 1.8856452 1.9289855 1.9375283 1.9375283 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083833 0.136481 2.00000000 :BAN00031: 31 0.107382 0.179211 2.00000000 :BAN00032: 32 0.126227 0.179211 2.00000000 :BAN00033: 33 0.158851 0.212214 2.00000000 :BAN00034: 34 0.182593 0.247186 2.00000000 :BAN00035: 35 0.188240 0.284119 2.00000000 :BAN00036: 36 0.189479 0.286964 2.00000000 :BAN00037: 37 0.238512 0.315349 1.92242259 :BAN00038: 38 0.238512 0.315785 1.89218507 :BAN00039: 39 0.268264 0.406325 0.10464453 :BAN00040: 40 0.268460 0.429893 0.08074782 :BAN00041: 41 0.351712 0.512975 0.00000000 :BAN00042: 42 0.351712 0.516403 0.00000000 :BAN00043: 43 0.515092 0.681202 0.00000000 :BAN00044: 44 0.538939 0.751366 0.00000000 :BAN00045: 45 0.615278 0.784060 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3183 0.0000 1.3382 1.2582 1.2026 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.209532 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2198 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736459 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489878 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983133848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492385702 Ry :2S 001: 2S -59.415962642 Ry :2PP001: 2P* -51.118237618 Ry :2P 001: 2P -50.200809497 Ry :3S 001: 3S -6.085369951 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.742 0.000 0.000 425.742 :1S 002: 1S -860.325404137 Ry :2S 002: 2S -108.457538116 Ry :2PP002: 2P* -96.814127245 Ry :2P 002: 2P -94.126837949 Ry :3S 002: 3S -13.214143330 Ry :3PP002: 3P* -9.303084258 Ry :3P 002: 3P -8.934023767 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.554 0.000 0.000 58.554 :1S 003: 1S -75.265970837 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839798 0.000000 14883.113641 14888.953439 :RTO002: 2 39.080216 0.000000 34991.585423 35030.665639 :RTO003: 3 50.243543 0.000000 823.004545 873.248088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0004614 for atom 1 spin 1) 0.0002231 :BIG check (qbig,qrms,qtot) 0.154D-03 0.203D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00450 DISTAN 0.0000726 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001027 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.1747 Expected 0.3123 Next 0.1362 All 1.1932 :INFO : Bounds 0.446D-01 0.200D+00 0.734D+00 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 3.643 RED 1.175 PRED 0.312 NEXT 0.136 :INFO : DMIXM and Projections 0.446D-01 0.136D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.533D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.558D-03 |PRATT|= 0.232D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.794 0.000 0.000 -117.794 partial forces :FOR003: 3.ATOM 97.510 0.000 0.000 -97.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.794 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.794000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.510000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21471 *10**21 V / m**2 V20 TOT/SRF= 0.18594 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10736 0.00000 0.00000 -0.10736 0.00000 0.00000 0.00000 -0.10736 0.00000 0.00000 -0.10736 0.00000 0.00000 0.00000 0.21471 0.00000 0.00000 0.21471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73797 *10**21 V / m**2 V20 TOT/SRF= -1.50512 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86898 0.00000 0.00000 0.86898 0.00000 0.00000 0.00000 0.86898 0.00000 0.00000 0.86898 0.00000 0.00000 0.00000 -1.73797 0.00000 0.00000 -1.73797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.50999 *10**21 V / m**2 V20 TOT/SRF= -0.44166 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25499 0.00000 0.00000 0.25499 0.00000 0.00000 0.00000 0.25499 0.00000 0.00000 0.25499 0.00000 0.00000 0.00000 -0.50999 0.00000 0.00000 -0.50999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.734 0.000 0.000 -543.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.162 0.000 0.000 -156.162 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274277E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274277E-01 :DEN : DENSITY INTEGRALS = -6269.144723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01852 0.41208 -0.39355 v5,v5c,v5x -1.31612 -0.56197 -0.75415 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970412 -3.5970412 -3.5918376 -3.5918376 -3.5869508 :EIG00006: -3.5858162 -3.4738146 -3.4735335 -2.2206612 -2.2205463 :EIG00011: -2.2199519 -2.2199305 -2.2199100 -2.2199100 -2.2198198 :EIG00016: -2.2198198 -2.2189256 -2.2188874 -1.4116140 -1.4116140 :EIG00021: -1.4103913 -1.4100267 -1.4100267 -1.4087482 -0.5270488 :EIG00026: -0.4353720 -0.0143271 0.0532021 0.0977946 0.0977946 :EIG00031: 0.1387724 0.1765752 0.1765752 0.2459197 0.2478710 :EIG00036: 0.2869474 0.3135465 0.3135465 0.3300454 0.4281429 :EIG00041: 0.4752893 0.5163964 0.5163964 0.6300966 0.6611323 :EIG00046: 0.7265545 0.7983411 0.7983411 0.8242893 0.9734799 :EIG00051: 1.0542429 1.1097891 1.1259375 1.1259375 1.1567421 :EIG00056: 1.1567421 1.2010204 1.2391360 1.2898974 1.4046767 :EIG00061: 1.4046767 1.4630308 1.4630308 1.4714244 1.5007325 :EIG00066: 1.5788003 1.5993697 1.6442199 1.6442199 1.7027796 :EIG00071: 1.7306077 1.8856457 1.9289846 1.9375242 1.9375242 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083832 0.136478 2.00000000 :BAN00031: 31 0.107379 0.179211 2.00000000 :BAN00032: 32 0.126225 0.179211 2.00000000 :BAN00033: 33 0.158848 0.212209 2.00000000 :BAN00034: 34 0.182592 0.247185 2.00000000 :BAN00035: 35 0.188242 0.284116 2.00000000 :BAN00036: 36 0.189477 0.286953 2.00000000 :BAN00037: 37 0.238509 0.315347 1.92241501 :BAN00038: 38 0.238509 0.315783 1.89218193 :BAN00039: 39 0.268260 0.406319 0.10465022 :BAN00040: 40 0.268456 0.429888 0.08075284 :BAN00041: 41 0.351704 0.512969 0.00000000 :BAN00042: 42 0.351704 0.516396 0.00000000 :BAN00043: 43 0.515087 0.681193 0.00000000 :BAN00044: 44 0.538929 0.751364 0.00000000 :BAN00045: 45 0.615273 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2582 1.2026 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.212830 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736158 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489897 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983699372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492418759 Ry :2S 001: 2S -59.415995567 Ry :2PP001: 2P* -51.118270930 Ry :2P 001: 2P -50.200842766 Ry :3S 001: 3S -6.085381584 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.893 0.000 0.000 425.893 :1S 002: 1S -860.325424466 Ry :2S 002: 2S -108.457556248 Ry :2PP002: 2P* -96.814145702 Ry :2P 002: 2P -94.126856362 Ry :3S 002: 3S -13.214158537 Ry :3PP002: 3P* -9.303099411 Ry :3P 002: 3P -8.934038856 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.571 0.000 0.000 58.571 :1S 003: 1S -75.265970398 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839673 0.000000 14883.115403 14888.955076 :RTO002: 2 39.080415 0.000000 34991.585429 35030.665844 :RTO003: 3 50.243577 0.000000 823.004624 873.248201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001590 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DIS : CHARGE DISTANCE ( 0.0003487 for atom 1 spin 1) 0.0001742 :BIG check (qbig,qrms,qtot) 0.116D-03 0.157D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00439 DISTAN 0.0000593 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000829 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.8116 Expected 0.1362 Next 0.1437 All 0.8076 :INFO : Bounds 0.552D-01 0.200D+00 0.696D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 0.812 PRED 0.136 NEXT 0.144 :INFO : DMIXM and Projections 0.552D-01 0.144D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.542D-04 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.232D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.841 0.000 0.000 -117.841 partial forces :FOR003: 3.ATOM 97.591 0.000 0.000 -97.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.841 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.841000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.591000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21043 *10**21 V / m**2 V20 TOT/SRF= 0.18224 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10521 0.00000 0.00000 -0.10521 0.00000 0.00000 0.00000 -0.10521 0.00000 0.00000 -0.10521 0.00000 0.00000 0.00000 0.21043 0.00000 0.00000 0.21043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73995 *10**21 V / m**2 V20 TOT/SRF= -1.50684 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86997 0.00000 0.00000 0.86997 0.00000 0.00000 0.00000 0.86997 0.00000 0.00000 0.86997 0.00000 0.00000 0.00000 -1.73995 0.00000 0.00000 -1.73995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.50961 *10**21 V / m**2 V20 TOT/SRF= -0.44134 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25481 0.00000 0.00000 0.25481 0.00000 0.00000 0.00000 0.25481 0.00000 0.00000 0.25481 0.00000 0.00000 0.00000 -0.50961 0.00000 0.00000 -0.50961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.875 0.000 0.000 -543.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.251 0.000 0.000 -156.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903680E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274103E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274103E-01 :DEN : DENSITY INTEGRALS = -6269.143829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41207 -0.39357 v5,v5c,v5x -1.31612 -0.56196 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970489 -3.5970489 -3.5918454 -3.5918454 -3.5869455 :EIG00006: -3.5858110 -3.4738174 -3.4735363 -2.2206711 -2.2205562 :EIG00011: -2.2199617 -2.2199404 -2.2199194 -2.2199194 -2.2198291 :EIG00016: -2.2198291 -2.2189347 -2.2188965 -1.4116167 -1.4116167 :EIG00021: -1.4103940 -1.4100293 -1.4100293 -1.4087509 -0.5270505 :EIG00026: -0.4353756 -0.0143290 0.0531996 0.0977949 0.0977949 :EIG00031: 0.1387678 0.1765747 0.1765747 0.2459222 0.2478708 :EIG00036: 0.2869401 0.3135470 0.3135470 0.3300379 0.4281393 :EIG00041: 0.4752832 0.5163936 0.5163936 0.6300942 0.6611298 :EIG00046: 0.7265538 0.7983376 0.7983376 0.8242857 0.9734670 :EIG00051: 1.0542393 1.1097846 1.1259393 1.1259393 1.1567363 :EIG00056: 1.1567363 1.2010172 1.2391351 1.2898943 1.4046745 :EIG00061: 1.4046745 1.4630306 1.4630306 1.4714193 1.5007358 :EIG00066: 1.5787957 1.5993713 1.6442144 1.6442144 1.7027704 :EIG00071: 1.7306050 1.8856442 1.9289843 1.9375204 1.9375204 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083830 0.136475 2.00000000 :BAN00031: 31 0.107379 0.179210 2.00000000 :BAN00032: 32 0.126223 0.179210 2.00000000 :BAN00033: 33 0.158846 0.212206 2.00000000 :BAN00034: 34 0.182592 0.247187 2.00000000 :BAN00035: 35 0.188245 0.284116 2.00000000 :BAN00036: 36 0.189477 0.286946 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92240936 :BAN00038: 38 0.238510 0.315784 1.89218268 :BAN00039: 39 0.268261 0.406316 0.10465677 :BAN00040: 40 0.268457 0.429884 0.08076246 :BAN00041: 41 0.351701 0.512966 0.00000000 :BAN00042: 42 0.351701 0.516394 0.00000000 :BAN00043: 43 0.515082 0.681184 0.00000000 :BAN00044: 44 0.538920 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2582 1.2026 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.216845 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735955 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489890 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984017019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492421925 Ry :2S 001: 2S -59.416003915 Ry :2PP001: 2P* -51.118278763 Ry :2P 001: 2P -50.200850641 Ry :3S 001: 3S -6.085385643 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.001 0.000 0.000 426.001 :1S 002: 1S -860.325438338 Ry :2S 002: 2S -108.457568855 Ry :2PP002: 2P* -96.814158526 Ry :2P 002: 2P -94.126869155 Ry :3S 002: 3S -13.214168400 Ry :3PP002: 3P* -9.303109226 Ry :3P 002: 3P -8.934048610 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.577 0.000 0.000 58.577 :1S 003: 1S -75.265970344 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839610 0.000000 14883.116689 14888.956299 :RTO002: 2 39.080542 0.000000 34991.585478 35030.666021 :RTO003: 3 50.243602 0.000000 823.004718 873.248319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0003017 for atom 1 spin 1) 0.0001539 :BIG check (qbig,qrms,qtot) 0.101D-03 0.137D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000534 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000731 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.8916 Expected 0.1437 Next 0.1590 All 0.8829 :INFO : Bounds 0.625D-01 0.200D+00 0.629D+00 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 0.892 PRED 0.144 NEXT 0.159 :INFO : DMIXM and Projections 0.625D-01 0.159D+00 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.557D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.232D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.874 0.000 0.000 -117.874 partial forces :FOR003: 3.ATOM 97.674 0.000 0.000 -97.674 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.874 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.674000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21031 *10**21 V / m**2 V20 TOT/SRF= 0.18213 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 0.00000 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 0.00000 0.00000 0.00000 0.21031 0.00000 0.00000 0.21031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74004 *10**21 V / m**2 V20 TOT/SRF= -1.50692 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87002 0.00000 0.00000 0.87002 0.00000 0.00000 0.00000 0.87002 0.00000 0.00000 0.87002 0.00000 0.00000 0.00000 -1.74004 0.00000 0.00000 -1.74004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.50963 *10**21 V / m**2 V20 TOT/SRF= -0.44135 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25481 0.00000 0.00000 0.25481 0.00000 0.00000 0.00000 0.25481 0.00000 0.00000 0.25481 0.00000 0.00000 0.00000 -0.50963 0.00000 0.00000 -0.50963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.911 0.000 0.000 -543.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.257 0.000 0.000 -156.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903649E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903649E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274107E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274107E-01 :DEN : DENSITY INTEGRALS = -6269.143773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41207 -0.39357 v5,v5c,v5x -1.31612 -0.56196 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970494 -3.5970494 -3.5918459 -3.5918459 -3.5869451 :EIG00006: -3.5858105 -3.4738174 -3.4735363 -2.2206719 -2.2205570 :EIG00011: -2.2199625 -2.2199412 -2.2199202 -2.2199202 -2.2198299 :EIG00016: -2.2198299 -2.2189354 -2.2188973 -1.4116167 -1.4116167 :EIG00021: -1.4103938 -1.4100293 -1.4100293 -1.4087508 -0.5270508 :EIG00026: -0.4353759 -0.0143292 0.0531994 0.0977950 0.0977950 :EIG00031: 0.1387674 0.1765746 0.1765746 0.2459225 0.2478709 :EIG00036: 0.2869397 0.3135471 0.3135471 0.3300373 0.4281390 :EIG00041: 0.4752830 0.5163935 0.5163935 0.6300940 0.6611298 :EIG00046: 0.7265539 0.7983373 0.7983373 0.8242855 0.9734670 :EIG00051: 1.0542392 1.1097844 1.1259394 1.1259394 1.1567360 :EIG00056: 1.1567360 1.2010170 1.2391351 1.2898937 1.4046742 :EIG00061: 1.4046742 1.4630307 1.4630307 1.4714194 1.5007361 :EIG00066: 1.5787953 1.5993715 1.6442142 1.6442142 1.7027703 :EIG00071: 1.7306048 1.8856443 1.9289841 1.9375201 1.9375201 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083830 0.136475 2.00000000 :BAN00031: 31 0.107379 0.179209 2.00000000 :BAN00032: 32 0.126223 0.179209 2.00000000 :BAN00033: 33 0.158846 0.212206 2.00000000 :BAN00034: 34 0.182593 0.247187 2.00000000 :BAN00035: 35 0.188245 0.284117 2.00000000 :BAN00036: 36 0.189477 0.286946 2.00000000 :BAN00037: 37 0.238510 0.315348 1.92240790 :BAN00038: 38 0.238510 0.315784 1.89218135 :BAN00039: 39 0.268261 0.406316 0.10465591 :BAN00040: 40 0.268457 0.429883 0.08076243 :BAN00041: 41 0.351701 0.512966 0.00000000 :BAN00042: 42 0.351701 0.516393 0.00000000 :BAN00043: 43 0.515082 0.681183 0.00000000 :BAN00044: 44 0.538920 0.751363 0.00000000 :BAN00045: 45 0.615271 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2582 1.2026 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.217136 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735955 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489893 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984036495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492422104 Ry :2S 001: 2S -59.416004407 Ry :2PP001: 2P* -51.118279220 Ry :2P 001: 2P -50.200851100 Ry :3S 001: 3S -6.085385875 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.022 0.000 0.000 426.022 :1S 002: 1S -860.325439227 Ry :2S 002: 2S -108.457569629 Ry :2PP002: 2P* -96.814159313 Ry :2P 002: 2P -94.126869940 Ry :3S 002: 3S -13.214169192 Ry :3PP002: 3P* -9.303110018 Ry :3P 002: 3P -8.934049403 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.579 0.000 0.000 58.579 :1S 003: 1S -75.265969769 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839604 0.000000 14883.116872 14888.956476 :RTO002: 2 39.080556 0.000000 34991.585451 35030.666007 :RTO003: 3 50.243599 0.000000 823.004724 873.248323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0002983 for atom 1 spin 1) 0.0001516 :BIG check (qbig,qrms,qtot) 0.994D-04 0.135D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000525 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000722 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.9849 Expected 0.1590 Next 0.0743 All 0.9872 :INFO : Bounds 0.633D-01 0.200D+00 0.135D+01 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 0.985 PRED 0.159 NEXT 0.074 :INFO : DMIXM and Projections 0.633D-01 0.743D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.557D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.668D-03 |PRATT|= 0.232D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.889 0.000 0.000 -117.889 partial forces :FOR003: 3.ATOM 97.678 0.000 0.000 -97.678 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.889 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.678000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.21047 *10**21 V / m**2 V20 TOT/SRF= 0.18227 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10523 0.00000 0.00000 -0.10523 0.00000 0.00000 0.00000 -0.10523 0.00000 0.00000 -0.10523 0.00000 0.00000 0.00000 0.21047 0.00000 0.00000 0.21047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74092 *10**21 V / m**2 V20 TOT/SRF= -1.50768 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87046 0.00000 0.00000 0.87046 0.00000 0.00000 0.00000 0.87046 0.00000 0.00000 0.87046 0.00000 0.00000 0.00000 -1.74092 0.00000 0.00000 -1.74092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51017 *10**21 V / m**2 V20 TOT/SRF= -0.44182 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 0.25508 0.00000 0.00000 0.25508 0.00000 0.00000 0.00000 -0.51017 0.00000 0.00000 -0.51017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.581 0.000 0.000 -544.581 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.336 0.000 0.000 -156.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274319E-01 :DEN : DENSITY INTEGRALS = -6269.143050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41205 -0.39355 v5,v5c,v5x -1.31611 -0.56196 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970574 -3.5970574 -3.5918539 -3.5918539 -3.5869400 :EIG00006: -3.5858055 -3.4738147 -3.4735336 -2.2206821 -2.2205672 :EIG00011: -2.2199728 -2.2199514 -2.2199308 -2.2199308 -2.2198406 :EIG00016: -2.2198406 -2.2189460 -2.2189078 -1.4116144 -1.4116144 :EIG00021: -1.4103899 -1.4100270 -1.4100270 -1.4087469 -0.5270544 :EIG00026: -0.4353810 -0.0143312 0.0531957 0.0977958 0.0977958 :EIG00031: 0.1387616 0.1765735 0.1765735 0.2459266 0.2478727 :EIG00036: 0.2869323 0.3135484 0.3135484 0.3300288 0.4281346 :EIG00041: 0.4752835 0.5163914 0.5163914 0.6300921 0.6611331 :EIG00046: 0.7265568 0.7983333 0.7983333 0.8242834 0.9734742 :EIG00051: 1.0542387 1.1097828 1.1259405 1.1259405 1.1567330 :EIG00056: 1.1567330 1.2010149 1.2391361 1.2898819 1.4046702 :EIG00061: 1.4046702 1.4630316 1.4630316 1.4714243 1.5007406 :EIG00066: 1.5787903 1.5993749 1.6442131 1.6442131 1.7027740 :EIG00071: 1.7306019 1.8856485 1.9289817 1.9375166 1.9375166 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083828 0.136472 2.00000000 :BAN00031: 31 0.107378 0.179207 2.00000000 :BAN00032: 32 0.126221 0.179207 2.00000000 :BAN00033: 33 0.158844 0.212203 2.00000000 :BAN00034: 34 0.182594 0.247191 2.00000000 :BAN00035: 35 0.188248 0.284119 2.00000000 :BAN00036: 36 0.189478 0.286938 2.00000000 :BAN00037: 37 0.238511 0.315349 1.92239872 :BAN00038: 38 0.238511 0.315786 1.89217793 :BAN00039: 39 0.268262 0.406314 0.10465440 :BAN00040: 40 0.268458 0.429879 0.08076895 :BAN00041: 41 0.351698 0.512964 0.00000000 :BAN00042: 42 0.351698 0.516391 0.00000000 :BAN00043: 43 0.515081 0.681185 0.00000000 :BAN00044: 44 0.538919 0.751360 0.00000000 :BAN00045: 45 0.615269 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2583 1.2027 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.221060 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736083 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489984 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984291560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492426886 Ry :2S 001: 2S -59.416012587 Ry :2PP001: 2P* -51.118286992 Ry :2P 001: 2P -50.200858901 Ry :3S 001: 3S -6.085390155 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.410 0.000 0.000 426.410 :1S 002: 1S -860.325449616 Ry :2S 002: 2S -108.457578235 Ry :2PP002: 2P* -96.814168063 Ry :2P 002: 2P -94.126878670 Ry :3S 002: 3S -13.214179702 Ry :3PP002: 3P* -9.303120572 Ry :3P 002: 3P -8.934060012 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.615 0.000 0.000 58.615 :1S 003: 1S -75.265957908 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839525 0.000000 14883.120182 14888.959707 :RTO002: 2 39.080743 0.000000 34991.584824 35030.665566 :RTO003: 3 50.243538 0.000000 823.004805 873.248343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0002458 for atom 1 spin 1) 0.0001151 :BIG check (qbig,qrms,qtot) 0.819D-04 0.108D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000368 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000571 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.7479 Expected 0.0743 Next 0.0898 All 0.7863 :INFO : Bounds 0.806D-01 0.200D+00 0.111D+01 0.806D-01 :DIRM : MEMORY 8/8 RESCALE 3.755 RED 0.748 PRED 0.074 NEXT 0.090 :INFO : DMIXM and Projections 0.806D-01 0.898D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.503D-04 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.547D-04 |PRATT|= 0.232D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.171 0.000 0.000 -118.171 partial forces :FOR003: 3.ATOM 97.721 0.000 0.000 -97.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.721000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.21053 *10**21 V / m**2 V20 TOT/SRF= 0.18232 -0.01904 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10526 0.00000 0.00000 -0.10526 0.00000 0.00000 0.00000 -0.10526 0.00000 0.00000 -0.10526 0.00000 0.00000 0.00000 0.21053 0.00000 0.00000 0.21053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74093 *10**21 V / m**2 V20 TOT/SRF= -1.50769 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87046 0.00000 0.00000 0.87046 0.00000 0.00000 0.00000 0.87046 0.00000 0.00000 0.87046 0.00000 0.00000 0.00000 -1.74093 0.00000 0.00000 -1.74093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51023 *10**21 V / m**2 V20 TOT/SRF= -0.44187 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 -0.51023 0.00000 0.00000 -0.51023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.560 0.000 0.000 -544.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.342 0.000 0.000 -156.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903156E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274349E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274349E-01 :DEN : DENSITY INTEGRALS = -6269.143021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56196 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41204 -0.39354 v5,v5c,v5x -1.31611 -0.56196 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970571 -3.5970571 -3.5918536 -3.5918536 -3.5869389 :EIG00006: -3.5858043 -3.4738158 -3.4735347 -2.2206823 -2.2205674 :EIG00011: -2.2199730 -2.2199517 -2.2199310 -2.2199310 -2.2198408 :EIG00016: -2.2198408 -2.2189463 -2.2189081 -1.4116155 -1.4116155 :EIG00021: -1.4103909 -1.4100281 -1.4100281 -1.4087478 -0.5270537 :EIG00026: -0.4353807 -0.0143309 0.0531964 0.0977967 0.0977967 :EIG00031: 0.1387623 0.1765743 0.1765743 0.2459276 0.2478733 :EIG00036: 0.2869328 0.3135494 0.3135494 0.3300292 0.4281345 :EIG00041: 0.4752837 0.5163917 0.5163917 0.6300925 0.6611338 :EIG00046: 0.7265572 0.7983330 0.7983330 0.8242838 0.9734752 :EIG00051: 1.0542387 1.1097828 1.1259412 1.1259412 1.1567329 :EIG00056: 1.1567329 1.2010147 1.2391365 1.2898804 1.4046698 :EIG00061: 1.4046698 1.4630318 1.4630318 1.4714248 1.5007417 :EIG00066: 1.5787901 1.5993756 1.6442128 1.6442128 1.7027747 :EIG00071: 1.7306017 1.8856492 1.9289815 1.9375165 1.9375165 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083828 0.136473 2.00000000 :BAN00031: 31 0.107379 0.179207 2.00000000 :BAN00032: 32 0.126222 0.179207 2.00000000 :BAN00033: 33 0.158844 0.212204 2.00000000 :BAN00034: 34 0.182595 0.247192 2.00000000 :BAN00035: 35 0.188249 0.284119 2.00000000 :BAN00036: 36 0.189479 0.286939 2.00000000 :BAN00037: 37 0.238512 0.315350 1.92239785 :BAN00038: 38 0.238512 0.315786 1.89217733 :BAN00039: 39 0.268263 0.406314 0.10465497 :BAN00040: 40 0.268459 0.429879 0.08076985 :BAN00041: 41 0.351698 0.512964 0.00000000 :BAN00042: 42 0.351698 0.516392 0.00000000 :BAN00043: 43 0.515081 0.681185 0.00000000 :BAN00044: 44 0.538919 0.751360 0.00000000 :BAN00045: 45 0.615269 0.784059 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2583 1.2027 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.221338 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.736064 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489997 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984287235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492427655 Ry :2S 001: 2S -59.416013150 Ry :2PP001: 2P* -51.118287593 Ry :2P 001: 2P -50.200859498 Ry :3S 001: 3S -6.085389659 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.397 0.000 0.000 426.397 :1S 002: 1S -860.325450459 Ry :2S 002: 2S -108.457578817 Ry :2PP002: 2P* -96.814168685 Ry :2P 002: 2P -94.126879286 Ry :3S 002: 3S -13.214179962 Ry :3PP002: 3P* -9.303120833 Ry :3P 002: 3P -8.934060269 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.619 0.000 0.000 58.619 :1S 003: 1S -75.265959112 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839514 0.000000 14883.120396 14888.959910 :RTO002: 2 39.080744 0.000000 34991.584790 35030.665534 :RTO003: 3 50.243553 0.000000 823.004808 873.248361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000913 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0002403 for atom 1 spin 1) 0.0001120 :BIG check (qbig,qrms,qtot) 0.801D-04 0.105D-03 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000356 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000559 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9732 Expected 0.0898 Next 0.0550 All 0.9784 :INFO : Bounds 0.823D-01 0.200D+00 0.182D+01 0.823D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.973 PRED 0.090 NEXT 0.055 :INFO : DMIXM and Projections 0.823D-01 0.550D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.504D-04 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.232D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.163 0.000 0.000 -118.163 partial forces :FOR003: 3.ATOM 97.723 0.000 0.000 -97.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.723000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.21003 *10**21 V / m**2 V20 TOT/SRF= 0.18189 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10501 0.00000 0.00000 -0.10501 0.00000 0.00000 0.00000 -0.10501 0.00000 0.00000 -0.10501 0.00000 0.00000 0.00000 0.21003 0.00000 0.00000 0.21003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74117 *10**21 V / m**2 V20 TOT/SRF= -1.50789 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87058 0.00000 0.00000 0.87058 0.00000 0.00000 0.00000 0.87058 0.00000 0.00000 0.87058 0.00000 0.00000 0.00000 -1.74117 0.00000 0.00000 -1.74117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51053 *10**21 V / m**2 V20 TOT/SRF= -0.44213 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25526 0.00000 0.00000 0.25526 0.00000 0.00000 0.00000 0.25526 0.00000 0.00000 0.25526 0.00000 0.00000 0.00000 -0.51053 0.00000 0.00000 -0.51053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.361 0.000 0.000 -544.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.379 0.000 0.000 -156.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274482E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274482E-01 :DEN : DENSITY INTEGRALS = -6269.142529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41203 -0.39353 v5,v5c,v5x -1.31610 -0.56194 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970596 -3.5970596 -3.5918562 -3.5918562 -3.5869352 :EIG00006: -3.5858007 -3.4738225 -3.4735414 -2.2206844 -2.2205694 :EIG00011: -2.2199751 -2.2199537 -2.2199330 -2.2199330 -2.2198428 :EIG00016: -2.2198428 -2.2189482 -2.2189100 -1.4116225 -1.4116225 :EIG00021: -1.4103970 -1.4100351 -1.4100351 -1.4087539 -0.5270498 :EIG00026: -0.4353787 -0.0143298 0.0531989 0.0978007 0.0978007 :EIG00031: 0.1387635 0.1765781 0.1765781 0.2459314 0.2478748 :EIG00036: 0.2869320 0.3135528 0.3135528 0.3300273 0.4281336 :EIG00041: 0.4752843 0.5163919 0.5163919 0.6300938 0.6611365 :EIG00046: 0.7265590 0.7983311 0.7983311 0.8242858 0.9734790 :EIG00051: 1.0542380 1.1097820 1.1259456 1.1259456 1.1567319 :EIG00056: 1.1567319 1.2010133 1.2391383 1.2898720 1.4046669 :EIG00061: 1.4046669 1.4630326 1.4630326 1.4714265 1.5007486 :EIG00066: 1.5787883 1.5993793 1.6442105 1.6442105 1.7027771 :EIG00071: 1.7306010 1.8856526 1.9289808 1.9375157 1.9375157 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083831 0.136475 2.00000000 :BAN00031: 31 0.107382 0.179209 2.00000000 :BAN00032: 32 0.126226 0.179209 2.00000000 :BAN00033: 33 0.158847 0.212206 2.00000000 :BAN00034: 34 0.182599 0.247196 2.00000000 :BAN00035: 35 0.188255 0.284121 2.00000000 :BAN00036: 36 0.189482 0.286938 2.00000000 :BAN00037: 37 0.238515 0.315354 1.92239253 :BAN00038: 38 0.238515 0.315790 1.89217428 :BAN00039: 39 0.268266 0.406315 0.10465869 :BAN00040: 40 0.268462 0.429878 0.08077449 :BAN00041: 41 0.351698 0.512964 0.00000000 :BAN00042: 42 0.351698 0.516392 0.00000000 :BAN00043: 43 0.515082 0.681185 0.00000000 :BAN00044: 44 0.538917 0.751361 0.00000000 :BAN00045: 45 0.615267 0.784062 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2583 1.2027 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.223310 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735980 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984369545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492439556 Ry :2S 001: 2S -59.416023624 Ry :2PP001: 2P* -51.118298379 Ry :2P 001: 2P -50.200870251 Ry :3S 001: 3S -6.085390812 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.276 0.000 0.000 426.276 :1S 002: 1S -860.325457424 Ry :2S 002: 2S -108.457584061 Ry :2PP002: 2P* -96.814174213 Ry :2P 002: 2P -94.126884776 Ry :3S 002: 3S -13.214182152 Ry :3PP002: 3P* -9.303123010 Ry :3P 002: 3P -8.934062395 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.637 0.000 0.000 58.637 :1S 003: 1S -75.265967496 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839443 0.000000 14883.121576 14888.961019 :RTO002: 2 39.080741 0.000000 34991.584678 35030.665419 :RTO003: 3 50.243647 0.000000 823.004834 873.248481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000817 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0001926 for atom 1 spin 1) 0.0000924 :BIG check (qbig,qrms,qtot) 0.642D-04 0.854D-04 0.924D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000300 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000460 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.8322 Expected 0.0550 Next 0.0692 All 0.8241 :INFO : Bounds 0.999D-01 0.200D+00 0.145D+01 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.832 PRED 0.055 NEXT 0.069 :INFO : DMIXM and Projections 0.999D-01 0.692D-01 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.521D-04 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.233D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896886 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.085 0.000 0.000 -118.085 partial forces :FOR003: 3.ATOM 97.742 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.085 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.742000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.20906 *10**21 V / m**2 V20 TOT/SRF= 0.18105 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10453 0.00000 0.00000 -0.10453 0.00000 0.00000 0.00000 -0.10453 0.00000 0.00000 -0.10453 0.00000 0.00000 0.00000 0.20906 0.00000 0.00000 0.20906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74139 *10**21 V / m**2 V20 TOT/SRF= -1.50808 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87069 0.00000 0.00000 0.87069 0.00000 0.00000 0.00000 0.87069 0.00000 0.00000 0.87069 0.00000 0.00000 0.00000 -1.74139 0.00000 0.00000 -1.74139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51067 *10**21 V / m**2 V20 TOT/SRF= -0.44225 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25534 0.00000 0.00000 0.25534 0.00000 0.00000 0.00000 0.25534 0.00000 0.00000 0.25534 0.00000 0.00000 0.00000 -0.51067 0.00000 0.00000 -0.51067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.299 0.000 0.000 -544.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.393 0.000 0.000 -156.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274525E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274525E-01 :DEN : DENSITY INTEGRALS = -6269.142105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31610 -0.56194 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970629 -3.5970629 -3.5918595 -3.5918595 -3.5869330 :EIG00006: -3.5857984 -3.4738245 -3.4735434 -2.2206878 -2.2205728 :EIG00011: -2.2199785 -2.2199571 -2.2199362 -2.2199362 -2.2198460 :EIG00016: -2.2198460 -2.2189513 -2.2189131 -1.4116247 -1.4116247 :EIG00021: -1.4103986 -1.4100373 -1.4100373 -1.4087556 -0.5270488 :EIG00026: -0.4353790 -0.0143295 0.0531990 0.0978019 0.0978019 :EIG00031: 0.1387624 0.1765791 0.1765791 0.2459331 0.2478754 :EIG00036: 0.2869295 0.3135539 0.3135539 0.3300243 0.4281324 :EIG00041: 0.4752839 0.5163911 0.5163911 0.6300935 0.6611375 :EIG00046: 0.7265595 0.7983300 0.7983300 0.8242863 0.9734800 :EIG00051: 1.0542375 1.1097811 1.1259474 1.1259474 1.1567310 :EIG00056: 1.1567310 1.2010120 1.2391386 1.2898683 1.4046653 :EIG00061: 1.4046653 1.4630328 1.4630328 1.4714268 1.5007517 :EIG00066: 1.5787871 1.5993809 1.6442094 1.6442094 1.7027775 :EIG00071: 1.7306006 1.8856541 1.9289804 1.9375151 1.9375151 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083832 0.136474 2.00000000 :BAN00031: 31 0.107383 0.179210 2.00000000 :BAN00032: 32 0.126226 0.179210 2.00000000 :BAN00033: 33 0.158847 0.212205 2.00000000 :BAN00034: 34 0.182600 0.247197 2.00000000 :BAN00035: 35 0.188257 0.284121 2.00000000 :BAN00036: 36 0.189483 0.286936 2.00000000 :BAN00037: 37 0.238516 0.315355 1.92238820 :BAN00038: 38 0.238516 0.315791 1.89217220 :BAN00039: 39 0.268267 0.406314 0.10465999 :BAN00040: 40 0.268463 0.429877 0.08077729 :BAN00041: 41 0.351697 0.512963 0.00000000 :BAN00042: 42 0.351697 0.516391 0.00000000 :BAN00043: 43 0.515082 0.681184 0.00000000 :BAN00044: 44 0.538916 0.751361 0.00000000 :BAN00045: 45 0.615266 0.784062 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3381 1.2583 1.2027 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.225019 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735869 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490084 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984474697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492447270 Ry :2S 001: 2S -59.416031146 Ry :2PP001: 2P* -51.118306016 Ry :2P 001: 2P -50.200877875 Ry :3S 001: 3S -6.085392726 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.242 0.000 0.000 426.242 :1S 002: 1S -860.325462874 Ry :2S 002: 2S -108.457588675 Ry :2PP002: 2P* -96.814178954 Ry :2P 002: 2P -94.126889501 Ry :3S 002: 3S -13.214185584 Ry :3PP002: 3P* -9.303126431 Ry :3P 002: 3P -8.934065794 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.645 0.000 0.000 58.645 :1S 003: 1S -75.265969073 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839402 0.000000 14883.122091 14888.961493 :RTO002: 2 39.080781 0.000000 34991.584644 35030.665425 :RTO003: 3 50.243671 0.000000 823.004847 873.248518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0001616 for atom 1 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.539D-04 0.722D-04 0.788D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000393 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.8665 Expected 0.0692 Next 0.1500 All 0.8557 :INFO : Bounds 0.117D+00 0.200D+00 0.667D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.974 RED 0.866 PRED 0.069 NEXT 0.150 :INFO : DMIXM and Projections 0.117D+00 0.150D+00 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.552D-04 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.233D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.057 0.000 0.000 -118.057 partial forces :FOR003: 3.ATOM 97.748 0.000 0.000 -97.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.748000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20120 *10**21 V / m**2 V20 TOT/SRF= 0.17424 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10060 0.00000 0.00000 -0.10060 0.00000 0.00000 0.00000 -0.10060 0.00000 0.00000 -0.10060 0.00000 0.00000 0.00000 0.20120 0.00000 0.00000 0.20120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74198 *10**21 V / m**2 V20 TOT/SRF= -1.50860 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87099 0.00000 0.00000 0.87099 0.00000 0.00000 0.00000 0.87099 0.00000 0.00000 0.87099 0.00000 0.00000 0.00000 -1.74198 0.00000 0.00000 -1.74198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51163 *10**21 V / m**2 V20 TOT/SRF= -0.44308 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 -0.51163 0.00000 0.00000 -0.51163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.856 0.000 0.000 -543.856 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.419 0.000 0.000 -156.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274752E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274752E-01 :DEN : DENSITY INTEGRALS = -6269.140091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31608 -0.56192 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970809 -3.5970809 -3.5918778 -3.5918778 -3.5869105 :EIG00006: -3.5857760 -3.4738307 -3.4735495 -2.2207089 -2.2205940 :EIG00011: -2.2199997 -2.2199783 -2.2199560 -2.2199560 -2.2198658 :EIG00016: -2.2198658 -2.2189707 -2.2189325 -1.4116318 -1.4116318 :EIG00021: -1.4104027 -1.4100444 -1.4100444 -1.4087596 -0.5270453 :EIG00026: -0.4353821 -0.0143265 0.0531989 0.0978102 0.0978102 :EIG00031: 0.1387551 0.1765848 0.1765848 0.2459474 0.2478837 :EIG00036: 0.2869149 0.3135621 0.3135621 0.3300061 0.4281262 :EIG00041: 0.4752825 0.5163870 0.5163870 0.6300912 0.6611444 :EIG00046: 0.7265616 0.7983252 0.7983252 0.8242904 0.9734878 :EIG00051: 1.0542354 1.1097773 1.1259564 1.1259564 1.1567267 :EIG00056: 1.1567267 1.2010042 1.2391380 1.2898504 1.4046573 :EIG00061: 1.4046573 1.4630336 1.4630336 1.4714297 1.5007682 :EIG00066: 1.5787816 1.5993897 1.6442056 1.6442056 1.7027803 :EIG00071: 1.7306004 1.8856627 1.9289780 1.9375127 1.9375127 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083834 0.136472 2.00000000 :BAN00031: 31 0.107388 0.179213 2.00000000 :BAN00032: 32 0.126230 0.179213 2.00000000 :BAN00033: 33 0.158848 0.212204 2.00000000 :BAN00034: 34 0.182608 0.247211 2.00000000 :BAN00035: 35 0.188272 0.284127 2.00000000 :BAN00036: 36 0.189490 0.286921 2.00000000 :BAN00037: 37 0.238525 0.315363 1.92236256 :BAN00038: 38 0.238525 0.315800 1.89216547 :BAN00039: 39 0.268277 0.406311 0.10467076 :BAN00040: 40 0.268473 0.429870 0.08080121 :BAN00041: 41 0.351694 0.512959 0.00000000 :BAN00042: 42 0.351694 0.516387 0.00000000 :BAN00043: 43 0.515080 0.681181 0.00000000 :BAN00044: 44 0.538912 0.751362 0.00000000 :BAN00045: 45 0.615263 0.784065 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3380 1.2584 1.2028 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.237515 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.735109 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490239 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984960063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8376627961 = 26.1229125853 sum_i Sigma_oo(i)*n(i)/2= 81.5995573679 *n/2= 81.6328847625 :EORB -0.704884689596 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477094 Ry :2S 001: 2S -59.416062882 Ry :2PP001: 2P* -51.118337953 Ry :2P 001: 2P -50.200909783 Ry :3S 001: 3S -6.085399418 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.995 0.000 0.000 425.995 :1S 002: 1S -860.325491324 Ry :2S 002: 2S -108.457613486 Ry :2PP002: 2P* -96.814204269 Ry :2P 002: 2P -94.126914747 Ry :3S 002: 3S -13.214206692 Ry :3PP002: 3P* -9.303147476 Ry :3P 002: 3P -8.934086764 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265971299 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839182 0.000000 14883.123727 14888.962908 :RTO002: 2 39.081073 0.000000 34991.584533 35030.665606 :RTO003: 3 50.243744 0.000000 823.004866 873.248610 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000100 for atom 1 spin 1) 0.0000079 :BIG check (qbig,qrms,qtot) 0.334D-05 0.579D-05 0.790D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000107 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000036 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.2956 Expected 0.1500 Next 0.9836 All 0.1218 :INFO : Bounds 0.233D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.412 RED 0.296 PRED 0.150 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.280D-04 |PRATT|= 0.168D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.417D-04 |PRATT|= 0.245D-04 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.861 0.000 0.000 -117.861 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.861 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.861000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20105 *10**21 V / m**2 V20 TOT/SRF= 0.17412 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10053 0.00000 0.00000 -0.10053 0.00000 0.00000 0.00000 -0.10053 0.00000 0.00000 -0.10053 0.00000 0.00000 0.00000 0.20105 0.00000 0.00000 0.20105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74174 *10**21 V / m**2 V20 TOT/SRF= -1.50839 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87087 0.00000 0.00000 0.87087 0.00000 0.00000 0.00000 0.87087 0.00000 0.00000 0.87087 0.00000 0.00000 0.00000 -1.74174 0.00000 0.00000 -1.74174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51164 *10**21 V / m**2 V20 TOT/SRF= -0.44309 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51164 0.00000 0.00000 -0.51164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.824 0.000 0.000 -543.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.417 0.000 0.000 -156.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274740E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274740E-01 :DEN : DENSITY INTEGRALS = -6269.140128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31608 -0.56192 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970811 -3.5970811 -3.5918779 -3.5918779 -3.5869103 :EIG00006: -3.5857757 -3.4738305 -3.4735494 -2.2207085 -2.2205935 :EIG00011: -2.2199992 -2.2199778 -2.2199556 -2.2199556 -2.2198653 :EIG00016: -2.2198653 -2.2189703 -2.2189321 -1.4116317 -1.4116317 :EIG00021: -1.4104025 -1.4100442 -1.4100442 -1.4087594 -0.5270450 :EIG00026: -0.4353819 -0.0143262 0.0531992 0.0978103 0.0978103 :EIG00031: 0.1387552 0.1765850 0.1765850 0.2459474 0.2478837 :EIG00036: 0.2869149 0.3135622 0.3135622 0.3300060 0.4281263 :EIG00041: 0.4752825 0.5163869 0.5163869 0.6300913 0.6611443 :EIG00046: 0.7265614 0.7983255 0.7983255 0.8242907 0.9734874 :EIG00051: 1.0542354 1.1097773 1.1259566 1.1259566 1.1567269 :EIG00056: 1.1567269 1.2010041 1.2391379 1.2898510 1.4046574 :EIG00061: 1.4046574 1.4630337 1.4630337 1.4714293 1.5007684 :EIG00066: 1.5787819 1.5993898 1.6442056 1.6442056 1.7027801 :EIG00071: 1.7306007 1.8856627 1.9289781 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083834 0.136472 2.00000000 :BAN00031: 31 0.107388 0.179214 2.00000000 :BAN00032: 32 0.126230 0.179214 2.00000000 :BAN00033: 33 0.158848 0.212204 2.00000000 :BAN00034: 34 0.182608 0.247211 2.00000000 :BAN00035: 35 0.188273 0.284127 2.00000000 :BAN00036: 36 0.189490 0.286921 2.00000000 :BAN00037: 37 0.238526 0.315363 1.92236227 :BAN00038: 38 0.238526 0.315800 1.89216536 :BAN00039: 39 0.268277 0.406311 0.10467106 :BAN00040: 40 0.268473 0.429871 0.08080131 :BAN00041: 41 0.351694 0.512959 0.00000000 :BAN00042: 42 0.351694 0.516387 0.00000000 :BAN00043: 43 0.515080 0.681181 0.00000000 :BAN00044: 44 0.538912 0.751362 0.00000000 :BAN00045: 45 0.615263 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2162 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1470 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.273380 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731235 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490755 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985998938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477726 Ry :2S 001: 2S -59.416063510 Ry :2PP001: 2P* -51.118338598 Ry :2P 001: 2P -50.200910427 Ry :3S 001: 3S -6.085399482 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.981 0.000 0.000 425.981 :1S 002: 1S -860.325489694 Ry :2S 002: 2S -108.457612180 Ry :2PP002: 2P* -96.814202902 Ry :2P 002: 2P -94.126913389 Ry :3S 002: 3S -13.214206209 Ry :3PP002: 3P* -9.303146995 Ry :3P 002: 3P -8.934086297 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.681 0.000 0.000 58.681 :1S 003: 1S -75.265971403 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839056 0.000000 14883.123339 14888.962395 :RTO002: 2 39.079312 0.000000 34991.584574 35030.663886 :RTO003: 3 50.243526 0.000000 823.004851 873.248378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002107 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0004496 for atom 1 spin 1) 0.0002478 :BIG check (qbig,qrms,qtot) 0.150D-03 0.206D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000659 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001143 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 23.1396 Expected 0.9836 Next 0.0420 All 23.6591 :INFO : Bounds 0.508D-01 0.200D+00 0.238D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.439 RED 23.140 PRED 0.984 NEXT 0.042 :INFO : DMIXM and Projections 0.508D-01 0.420D-01 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.521D-04 ANGLE= 111.3 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.291D-03 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.843 0.000 0.000 -117.843 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.843 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20119 *10**21 V / m**2 V20 TOT/SRF= 0.17424 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10060 0.00000 0.00000 -0.10060 0.00000 0.00000 0.00000 -0.10060 0.00000 0.00000 -0.10060 0.00000 0.00000 0.00000 0.20119 0.00000 0.00000 0.20119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74190 *10**21 V / m**2 V20 TOT/SRF= -1.50853 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 0.87095 0.00000 0.00000 0.87095 0.00000 0.00000 0.00000 -1.74190 0.00000 0.00000 -1.74190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51163 *10**21 V / m**2 V20 TOT/SRF= -0.44309 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51163 0.00000 0.00000 -0.51163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.843 0.000 0.000 -543.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.421 0.000 0.000 -156.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274750E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274750E-01 :DEN : DENSITY INTEGRALS = -6269.140096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31608 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970810 -3.5970810 -3.5918778 -3.5918778 -3.5869105 :EIG00006: -3.5857760 -3.4738309 -3.4735498 -2.2207087 -2.2205937 :EIG00011: -2.2199994 -2.2199780 -2.2199558 -2.2199558 -2.2198655 :EIG00016: -2.2198655 -2.2189705 -2.2189323 -1.4116321 -1.4116321 :EIG00021: -1.4104029 -1.4100446 -1.4100446 -1.4087598 -0.5270450 :EIG00026: -0.4353819 -0.0143263 0.0531991 0.0978103 0.0978103 :EIG00031: 0.1387553 0.1765850 0.1765850 0.2459474 0.2478836 :EIG00036: 0.2869150 0.3135622 0.3135622 0.3300061 0.4281262 :EIG00041: 0.4752825 0.5163869 0.5163869 0.6300913 0.6611444 :EIG00046: 0.7265616 0.7983252 0.7983252 0.8242906 0.9734876 :EIG00051: 1.0542353 1.1097772 1.1259567 1.1259567 1.1567267 :EIG00056: 1.1567267 1.2010042 1.2391381 1.2898504 1.4046572 :EIG00061: 1.4046572 1.4630337 1.4630337 1.4714295 1.5007685 :EIG00066: 1.5787816 1.5993899 1.6442054 1.6442054 1.7027802 :EIG00071: 1.7306005 1.8856628 1.9289780 1.9375128 1.9375128 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083834 0.136472 2.00000000 :BAN00031: 31 0.107388 0.179214 2.00000000 :BAN00032: 32 0.126230 0.179214 2.00000000 :BAN00033: 33 0.158848 0.212204 2.00000000 :BAN00034: 34 0.182608 0.247211 2.00000000 :BAN00035: 35 0.188273 0.284127 2.00000000 :BAN00036: 36 0.189490 0.286921 2.00000000 :BAN00037: 37 0.238526 0.315363 1.92236242 :BAN00038: 38 0.238526 0.315800 1.89216533 :BAN00039: 39 0.268277 0.406311 0.10467099 :BAN00040: 40 0.268473 0.429870 0.08080126 :BAN00041: 41 0.351694 0.512959 0.00000000 :BAN00042: 42 0.351694 0.516387 0.00000000 :BAN00043: 43 0.515080 0.681181 0.00000000 :BAN00044: 44 0.538911 0.751362 0.00000000 :BAN00045: 45 0.615263 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2162 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1470 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.273277 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731270 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986009420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492477741 Ry :2S 001: 2S -59.416063476 Ry :2PP001: 2P* -51.118338564 Ry :2P 001: 2P -50.200910393 Ry :3S 001: 3S -6.085399507 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.989 0.000 0.000 425.989 :1S 002: 1S -860.325490709 Ry :2S 002: 2S -108.457612956 Ry :2PP002: 2P* -96.814203722 Ry :2P 002: 2P -94.126914203 Ry :3S 002: 3S -13.214206414 Ry :3PP002: 3P* -9.303147199 Ry :3P 002: 3P -8.934086492 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265971741 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839056 0.000000 14883.123627 14888.962684 :RTO002: 2 39.079309 0.000000 34991.584544 35030.663853 :RTO003: 3 50.243531 0.000000 823.004862 873.248394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0004500 for atom 1 spin 1) 0.0002482 :BIG check (qbig,qrms,qtot) 0.150D-03 0.206D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000663 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001144 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 1.0033 Expected 0.0420 Next 0.0270 All 1.0009 :INFO : Bounds 0.508D-01 0.200D+00 0.370D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.468 RED 1.003 PRED 0.042 NEXT 0.027 :INFO : DMIXM and Projections 0.508D-01 0.270D-01 :DIRP : |BROYD|= 0.972D-04 |PRATT|= 0.528D-04 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.291D-03 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.854 0.000 0.000 -117.854 partial forces :FOR003: 3.ATOM 97.738 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.854 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.854000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.738000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20165 *10**21 V / m**2 V20 TOT/SRF= 0.17463 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10082 0.00000 0.00000 -0.10082 0.00000 0.00000 0.00000 -0.10082 0.00000 0.00000 -0.10082 0.00000 0.00000 0.00000 0.20165 0.00000 0.00000 0.20165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74084 *10**21 V / m**2 V20 TOT/SRF= -1.50761 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87042 0.00000 0.00000 0.87042 0.00000 0.00000 0.00000 0.87042 0.00000 0.00000 0.87042 0.00000 0.00000 0.00000 -1.74084 0.00000 0.00000 -1.74084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51171 *10**21 V / m**2 V20 TOT/SRF= -0.44316 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51171 0.00000 0.00000 -0.51171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.863 0.000 0.000 -543.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.418 0.000 0.000 -156.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :DEN : DENSITY INTEGRALS = -6269.140407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39351 v5,v5c,v5x -1.31608 -0.56192 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970799 -3.5970799 -3.5918768 -3.5918768 -3.5869103 :EIG00006: -3.5857758 -3.4738290 -3.4735479 -2.2207062 -2.2205912 :EIG00011: -2.2199969 -2.2199755 -2.2199534 -2.2199534 -2.2198632 :EIG00016: -2.2198632 -2.2189682 -2.2189301 -1.4116302 -1.4116302 :EIG00021: -1.4104010 -1.4100428 -1.4100428 -1.4087579 -0.5270448 :EIG00026: -0.4353817 -0.0143256 0.0531999 0.0978104 0.0978104 :EIG00031: 0.1387563 0.1765851 0.1765851 0.2459473 0.2478839 :EIG00036: 0.2869162 0.3135625 0.3135625 0.3300071 0.4281269 :EIG00041: 0.4752829 0.5163871 0.5163871 0.6300918 0.6611444 :EIG00046: 0.7265614 0.7983263 0.7983263 0.8242913 0.9734874 :EIG00051: 1.0542357 1.1097779 1.1259568 1.1259568 1.1567278 :EIG00056: 1.1567278 1.2010045 1.2391379 1.2898526 1.4046579 :EIG00061: 1.4046579 1.4630341 1.4630341 1.4714287 1.5007684 :EIG00066: 1.5787829 1.5993898 1.6442063 1.6442063 1.7027805 :EIG00071: 1.7306014 1.8856629 1.9289785 1.9375139 1.9375139 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083835 0.136472 2.00000000 :BAN00031: 31 0.107389 0.179214 2.00000000 :BAN00032: 32 0.126230 0.179214 2.00000000 :BAN00033: 33 0.158848 0.212205 2.00000000 :BAN00034: 34 0.182609 0.247211 2.00000000 :BAN00035: 35 0.188273 0.284127 2.00000000 :BAN00036: 36 0.189491 0.286922 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92236293 :BAN00038: 38 0.238526 0.315800 1.89216545 :BAN00039: 39 0.268277 0.406312 0.10467109 :BAN00040: 40 0.268473 0.429871 0.08080054 :BAN00041: 41 0.351695 0.512959 0.00000000 :BAN00042: 42 0.351695 0.516387 0.00000000 :BAN00043: 43 0.515080 0.681182 0.00000000 :BAN00044: 44 0.538912 0.751363 0.00000000 :BAN00045: 45 0.615263 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2162 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1470 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272995 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731215 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490753 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985910503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476494 Ry :2S 001: 2S -59.416062354 Ry :2PP001: 2P* -51.118337437 Ry :2P 001: 2P -50.200909269 Ry :3S 001: 3S -6.085398687 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.017 0.000 0.000 426.017 :1S 002: 1S -860.325482833 Ry :2S 002: 2S -108.457606441 Ry :2PP002: 2P* -96.814196939 Ry :2P 002: 2P -94.126907456 Ry :3S 002: 3S -13.214203845 Ry :3PP002: 3P* -9.303144654 Ry :3P 002: 3P -8.934084018 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.681 0.000 0.000 58.681 :1S 003: 1S -75.265969928 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839060 0.000000 14883.122338 14888.961398 :RTO002: 2 39.079311 0.000000 34991.584618 35030.663929 :RTO003: 3 50.243508 0.000000 823.004806 873.248314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000839 :DIS : CHARGE DISTANCE ( 0.0004472 for atom 1 spin 1) 0.0002461 :BIG check (qbig,qrms,qtot) 0.149D-03 0.204D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000638 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001130 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9752 Expected 0.0270 Next 0.0259 All 0.9867 :INFO : Bounds 0.515D-01 0.200D+00 0.386D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.504 RED 0.975 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.515D-01 0.259D-01 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.520D-04 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.282D-04 |PRATT|= 0.291D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.846 0.000 0.000 -117.846 partial forces :FOR003: 3.ATOM 97.737 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.846 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.737000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20206 *10**21 V / m**2 V20 TOT/SRF= 0.17499 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10103 0.00000 0.00000 -0.10103 0.00000 0.00000 0.00000 -0.10103 0.00000 0.00000 -0.10103 0.00000 0.00000 0.00000 0.20206 0.00000 0.00000 0.20206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74067 *10**21 V / m**2 V20 TOT/SRF= -1.50747 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87034 0.00000 0.00000 0.87034 0.00000 0.00000 0.00000 0.87034 0.00000 0.00000 0.87034 0.00000 0.00000 0.00000 -1.74067 0.00000 0.00000 -1.74067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51174 *10**21 V / m**2 V20 TOT/SRF= -0.44318 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51174 0.00000 0.00000 -0.51174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.869 0.000 0.000 -543.869 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.427 0.000 0.000 -156.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274739E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274739E-01 :DEN : DENSITY INTEGRALS = -6269.140464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56192 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970789 -3.5970789 -3.5918757 -3.5918757 -3.5869102 :EIG00006: -3.5857757 -3.4738297 -3.4735485 -2.2207055 -2.2205905 :EIG00011: -2.2199962 -2.2199748 -2.2199528 -2.2199528 -2.2198626 :EIG00016: -2.2198626 -2.2189677 -2.2189295 -1.4116309 -1.4116309 :EIG00021: -1.4104016 -1.4100435 -1.4100435 -1.4087585 -0.5270442 :EIG00026: -0.4353812 -0.0143254 0.0532007 0.0978110 0.0978110 :EIG00031: 0.1387575 0.1765857 0.1765857 0.2459477 0.2478841 :EIG00036: 0.2869173 0.3135631 0.3135631 0.3300082 0.4281272 :EIG00041: 0.4752831 0.5163875 0.5163875 0.6300924 0.6611447 :EIG00046: 0.7265617 0.7983263 0.7983263 0.8242916 0.9734876 :EIG00051: 1.0542358 1.1097780 1.1259573 1.1259573 1.1567279 :EIG00056: 1.1567279 1.2010047 1.2391383 1.2898520 1.4046578 :EIG00061: 1.4046578 1.4630343 1.4630343 1.4714288 1.5007690 :EIG00066: 1.5787830 1.5993902 1.6442062 1.6442062 1.7027809 :EIG00071: 1.7306014 1.8856633 1.9289785 1.9375139 1.9375139 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136472 2.00000000 :BAN00031: 31 0.107389 0.179215 2.00000000 :BAN00032: 32 0.126231 0.179215 2.00000000 :BAN00033: 33 0.158849 0.212205 2.00000000 :BAN00034: 34 0.182609 0.247212 2.00000000 :BAN00035: 35 0.188273 0.284128 2.00000000 :BAN00036: 36 0.189491 0.286923 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92236311 :BAN00038: 38 0.238526 0.315801 1.89216508 :BAN00039: 39 0.268278 0.406312 0.10467139 :BAN00040: 40 0.268474 0.429872 0.08080042 :BAN00041: 41 0.351695 0.512959 0.00000000 :BAN00042: 42 0.351695 0.516387 0.00000000 :BAN00043: 43 0.515081 0.681182 0.00000000 :BAN00044: 44 0.538912 0.751363 0.00000000 :BAN00045: 45 0.615263 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2162 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1470 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272740 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731233 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490759 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985883166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476434 Ry :2S 001: 2S -59.416062046 Ry :2PP001: 2P* -51.118337164 Ry :2P 001: 2P -50.200908993 Ry :3S 001: 3S -6.085397987 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.023 0.000 0.000 426.023 :1S 002: 1S -860.325482025 Ry :2S 002: 2S -108.457605628 Ry :2PP002: 2P* -96.814196123 Ry :2P 002: 2P -94.126906640 Ry :3S 002: 3S -13.214203203 Ry :3PP002: 3P* -9.303144016 Ry :3P 002: 3P -8.934083384 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265970948 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839055 0.000000 14883.122294 14888.961349 :RTO002: 2 39.079304 0.000000 34991.584613 35030.663917 :RTO003: 3 50.243519 0.000000 823.004801 873.248320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0004445 for atom 1 spin 1) 0.0002447 :BIG check (qbig,qrms,qtot) 0.148D-03 0.203D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000633 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001123 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9929 Expected 0.0259 Next 0.0240 All 0.9941 :INFO : Bounds 0.518D-01 0.200D+00 0.417D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 0.993 PRED 0.026 NEXT 0.024 :INFO : DMIXM and Projections 0.518D-01 0.240D-01 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.524D-04 ANGLE= 59.4 DEGREES :DIRB : |BROYD|= 0.379D-04 |PRATT|= 0.291D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.846 0.000 0.000 -117.846 partial forces :FOR003: 3.ATOM 97.744 0.000 0.000 -97.744 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.846 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.744000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20250 *10**21 V / m**2 V20 TOT/SRF= 0.17537 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10125 0.00000 0.00000 -0.10125 0.00000 0.00000 0.00000 -0.10125 0.00000 0.00000 -0.10125 0.00000 0.00000 0.00000 0.20250 0.00000 0.00000 0.20250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74045 *10**21 V / m**2 V20 TOT/SRF= -1.50728 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87023 0.00000 0.00000 0.87023 0.00000 0.00000 0.00000 0.87023 0.00000 0.00000 0.87023 0.00000 0.00000 0.00000 -1.74045 0.00000 0.00000 -1.74045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44321 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.844 0.000 0.000 -543.844 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.441 0.000 0.000 -156.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274753E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274753E-01 :DEN : DENSITY INTEGRALS = -6269.140493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970773 -3.5970773 -3.5918741 -3.5918741 -3.5869096 :EIG00006: -3.5857751 -3.4738311 -3.4735500 -2.2207050 -2.2205900 :EIG00011: -2.2199957 -2.2199743 -2.2199524 -2.2199524 -2.2198622 :EIG00016: -2.2198622 -2.2189674 -2.2189292 -1.4116324 -1.4116324 :EIG00021: -1.4104030 -1.4100450 -1.4100450 -1.4087599 -0.5270432 :EIG00026: -0.4353805 -0.0143250 0.0532020 0.0978122 0.0978122 :EIG00031: 0.1387594 0.1765869 0.1765869 0.2459486 0.2478845 :EIG00036: 0.2869192 0.3135642 0.3135642 0.3300100 0.4281275 :EIG00041: 0.4752832 0.5163881 0.5163881 0.6300934 0.6611452 :EIG00046: 0.7265621 0.7983263 0.7983263 0.8242920 0.9734877 :EIG00051: 1.0542357 1.1097780 1.1259582 1.1259582 1.1567279 :EIG00056: 1.1567279 1.2010048 1.2391388 1.2898510 1.4046577 :EIG00061: 1.4046577 1.4630347 1.4630347 1.4714287 1.5007702 :EIG00066: 1.5787833 1.5993909 1.6442057 1.6442057 1.7027813 :EIG00071: 1.7306013 1.8856638 1.9289785 1.9375141 1.9375141 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136473 2.00000000 :BAN00031: 31 0.107390 0.179215 2.00000000 :BAN00032: 32 0.126232 0.179215 2.00000000 :BAN00033: 33 0.158850 0.212207 2.00000000 :BAN00034: 34 0.182611 0.247213 2.00000000 :BAN00035: 35 0.188275 0.284128 2.00000000 :BAN00036: 36 0.189493 0.286925 2.00000000 :BAN00037: 37 0.238527 0.315366 1.92236305 :BAN00038: 38 0.238527 0.315802 1.89216430 :BAN00039: 39 0.268279 0.406313 0.10467211 :BAN00040: 40 0.268475 0.429872 0.08080054 :BAN00041: 41 0.351697 0.512960 0.00000000 :BAN00042: 42 0.351697 0.516388 0.00000000 :BAN00043: 43 0.515081 0.681182 0.00000000 :BAN00044: 44 0.538912 0.751363 0.00000000 :BAN00045: 45 0.615263 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272454 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731258 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490765 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985852504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476807 Ry :2S 001: 2S -59.416061917 Ry :2PP001: 2P* -51.118337114 Ry :2P 001: 2P -50.200908935 Ry :3S 001: 3S -6.085396776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.012 0.000 0.000 426.012 :1S 002: 1S -860.325482306 Ry :2S 002: 2S -108.457605697 Ry :2PP002: 2P* -96.814196231 Ry :2P 002: 2P -94.126906743 Ry :3S 002: 3S -13.214202815 Ry :3PP002: 3P* -9.303143626 Ry :3P 002: 3P -8.934082986 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265973164 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839046 0.000000 14883.122207 14888.961253 :RTO002: 2 39.079294 0.000000 34991.584636 35030.663930 :RTO003: 3 50.243541 0.000000 823.004795 873.248336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002053 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000818 :DIS : CHARGE DISTANCE ( 0.0004390 for atom 1 spin 1) 0.0002420 :BIG check (qbig,qrms,qtot) 0.146D-03 0.201D-03 0.242D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000625 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001113 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.9889 Expected 0.0240 Next 0.0221 All 0.9907 :INFO : Bounds 0.523D-01 0.200D+00 0.452D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.559 RED 0.989 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.523D-01 0.221D-01 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.525D-04 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.337D-04 |PRATT|= 0.292D-03 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478979 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.832 0.000 0.000 -117.832 partial forces :FOR003: 3.ATOM 97.755 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.832 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.755000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20255 *10**21 V / m**2 V20 TOT/SRF= 0.17541 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10128 0.00000 0.00000 -0.10128 0.00000 0.00000 0.00000 -0.10128 0.00000 0.00000 -0.10128 0.00000 0.00000 0.00000 0.20255 0.00000 0.00000 0.20255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74030 *10**21 V / m**2 V20 TOT/SRF= -1.50714 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87015 0.00000 0.00000 0.87015 0.00000 0.00000 0.00000 0.87015 0.00000 0.00000 0.87015 0.00000 0.00000 0.00000 -1.74030 0.00000 0.00000 -1.74030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44319 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.833 0.000 0.000 -543.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.446 0.000 0.000 -156.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274740E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274740E-01 :DEN : DENSITY INTEGRALS = -6269.140459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970764 -3.5970764 -3.5918732 -3.5918732 -3.5869091 :EIG00006: -3.5857746 -3.4738314 -3.4735503 -2.2207057 -2.2205907 :EIG00011: -2.2199964 -2.2199750 -2.2199532 -2.2199532 -2.2198629 :EIG00016: -2.2198629 -2.2189681 -2.2189299 -1.4116327 -1.4116327 :EIG00021: -1.4104033 -1.4100452 -1.4100452 -1.4087602 -0.5270430 :EIG00026: -0.4353804 -0.0143248 0.0532026 0.0978126 0.0978126 :EIG00031: 0.1387604 0.1765872 0.1765872 0.2459490 0.2478848 :EIG00036: 0.2869202 0.3135647 0.3135647 0.3300110 0.4281276 :EIG00041: 0.4752830 0.5163882 0.5163882 0.6300938 0.6611451 :EIG00046: 0.7265621 0.7983263 0.7983263 0.8242920 0.9734869 :EIG00051: 1.0542356 1.1097779 1.1259586 1.1259586 1.1567279 :EIG00056: 1.1567279 1.2010048 1.2391388 1.2898512 1.4046577 :EIG00061: 1.4046577 1.4630348 1.4630348 1.4714283 1.5007705 :EIG00066: 1.5787835 1.5993910 1.6442055 1.6442055 1.7027809 :EIG00071: 1.7306013 1.8856637 1.9289786 1.9375141 1.9375141 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136474 2.00000000 :BAN00031: 31 0.107391 0.179216 2.00000000 :BAN00032: 32 0.126233 0.179216 2.00000000 :BAN00033: 33 0.158851 0.212208 2.00000000 :BAN00034: 34 0.182611 0.247213 2.00000000 :BAN00035: 35 0.188275 0.284128 2.00000000 :BAN00036: 36 0.189493 0.286926 2.00000000 :BAN00037: 37 0.238528 0.315366 1.92236299 :BAN00038: 38 0.238528 0.315802 1.89216393 :BAN00039: 39 0.268279 0.406313 0.10467245 :BAN00040: 40 0.268476 0.429872 0.08080063 :BAN00041: 41 0.351697 0.512960 0.00000000 :BAN00042: 42 0.351697 0.516388 0.00000000 :BAN00043: 43 0.515081 0.681181 0.00000000 :BAN00044: 44 0.538912 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272336 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731224 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490765 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985849272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476674 Ry :2S 001: 2S -59.416061595 Ry :2PP001: 2P* -51.118336827 Ry :2P 001: 2P -50.200908646 Ry :3S 001: 3S -6.085395985 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.010 0.000 0.000 426.010 :1S 002: 1S -860.325483955 Ry :2S 002: 2S -108.457607150 Ry :2PP002: 2P* -96.814197725 Ry :2P 002: 2P -94.126908232 Ry :3S 002: 3S -13.214203606 Ry :3PP002: 3P* -9.303144406 Ry :3P 002: 3P -8.934083753 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.685 0.000 0.000 58.685 :1S 003: 1S -75.265973607 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839041 0.000000 14883.121961 14888.961002 :RTO002: 2 39.079301 0.000000 34991.584700 35030.664002 :RTO003: 3 50.243546 0.000000 823.004786 873.248332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478979 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000806 :DIS : CHARGE DISTANCE ( 0.0004344 for atom 1 spin 1) 0.0002397 :BIG check (qbig,qrms,qtot) 0.145D-03 0.199D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000618 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001104 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9909 Expected 0.0221 Next 0.0199 All 0.9919 :INFO : Bounds 0.527D-01 0.200D+00 0.502D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.991 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.527D-01 0.199D-01 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.527D-04 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.588D-04 |PRATT|= 0.292D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.823 0.000 0.000 -117.823 partial forces :FOR003: 3.ATOM 97.761 0.000 0.000 -97.761 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.823 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.761 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.823000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.761000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20287 *10**21 V / m**2 V20 TOT/SRF= 0.17569 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10143 0.00000 0.00000 -0.10143 0.00000 0.00000 0.00000 -0.10143 0.00000 0.00000 -0.10143 0.00000 0.00000 0.00000 0.20287 0.00000 0.00000 0.20287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74009 *10**21 V / m**2 V20 TOT/SRF= -1.50696 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87004 0.00000 0.00000 0.87004 0.00000 0.00000 0.00000 0.87004 0.00000 0.00000 0.87004 0.00000 0.00000 0.00000 -1.74009 0.00000 0.00000 -1.74009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51175 *10**21 V / m**2 V20 TOT/SRF= -0.44319 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51175 0.00000 0.00000 -0.51175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.899 0.000 0.000 -543.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.460 0.000 0.000 -156.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274730E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274730E-01 :DEN : DENSITY INTEGRALS = -6269.140398 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970751 -3.5970751 -3.5918719 -3.5918719 -3.5869086 :EIG00006: -3.5857740 -3.4738312 -3.4735501 -2.2207072 -2.2205922 :EIG00011: -2.2199979 -2.2199765 -2.2199548 -2.2199548 -2.2198646 :EIG00016: -2.2198646 -2.2189698 -2.2189316 -1.4116325 -1.4116325 :EIG00021: -1.4104031 -1.4100450 -1.4100450 -1.4087600 -0.5270432 :EIG00026: -0.4353809 -0.0143249 0.0532032 0.0978131 0.0978131 :EIG00031: 0.1387616 0.1765875 0.1765875 0.2459497 0.2478852 :EIG00036: 0.2869216 0.3135653 0.3135653 0.3300123 0.4281276 :EIG00041: 0.4752825 0.5163883 0.5163883 0.6300943 0.6611451 :EIG00046: 0.7265623 0.7983262 0.7983262 0.8242917 0.9734859 :EIG00051: 1.0542354 1.1097776 1.1259589 1.1259589 1.1567276 :EIG00056: 1.1567276 1.2010049 1.2391388 1.2898510 1.4046576 :EIG00061: 1.4046576 1.4630351 1.4630351 1.4714277 1.5007709 :EIG00066: 1.5787835 1.5993912 1.6442052 1.6442052 1.7027805 :EIG00071: 1.7306011 1.8856638 1.9289786 1.9375140 1.9375140 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136474 2.00000000 :BAN00031: 31 0.107391 0.179216 2.00000000 :BAN00032: 32 0.126233 0.179216 2.00000000 :BAN00033: 33 0.158851 0.212209 2.00000000 :BAN00034: 34 0.182612 0.247214 2.00000000 :BAN00035: 35 0.188276 0.284129 2.00000000 :BAN00036: 36 0.189494 0.286928 2.00000000 :BAN00037: 37 0.238529 0.315367 1.92236298 :BAN00038: 38 0.238529 0.315803 1.89216350 :BAN00039: 39 0.268280 0.406314 0.10467273 :BAN00040: 40 0.268476 0.429872 0.08080080 :BAN00041: 41 0.351698 0.512960 0.00000000 :BAN00042: 42 0.351698 0.516388 0.00000000 :BAN00043: 43 0.515080 0.681180 0.00000000 :BAN00044: 44 0.538911 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.272126 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731230 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490768 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985854158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476059 Ry :2S 001: 2S -59.416060989 Ry :2PP001: 2P* -51.118336230 Ry :2P 001: 2P -50.200908048 Ry :3S 001: 3S -6.085394960 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.056 0.000 0.000 426.056 :1S 002: 1S -860.325486516 Ry :2S 002: 2S -108.457609397 Ry :2PP002: 2P* -96.814200025 Ry :2P 002: 2P -94.126910525 Ry :3S 002: 3S -13.214205289 Ry :3PP002: 3P* -9.303146079 Ry :3P 002: 3P -8.934085414 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.687 0.000 0.000 58.687 :1S 003: 1S -75.265972823 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839034 0.000000 14883.121797 14888.960831 :RTO002: 2 39.079325 0.000000 34991.584751 35030.664076 :RTO003: 3 50.243542 0.000000 823.004778 873.248320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0004271 for atom 1 spin 1) 0.0002352 :BIG check (qbig,qrms,qtot) 0.142D-03 0.195D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000602 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001086 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9790 Expected 0.0199 Next 0.0198 All 0.9835 :INFO : Bounds 0.536D-01 0.200D+00 0.505D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 3.600 RED 0.979 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.536D-01 0.198D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.525D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.449D-04 |PRATT|= 0.292D-03 ANGLE= 46.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893188 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.843 0.000 0.000 -117.843 partial forces :FOR003: 3.ATOM 97.773 0.000 0.000 -97.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.843 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.773000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20320 *10**21 V / m**2 V20 TOT/SRF= 0.17598 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10160 0.00000 0.00000 -0.10160 0.00000 0.00000 0.00000 -0.10160 0.00000 0.00000 -0.10160 0.00000 0.00000 0.00000 0.20320 0.00000 0.00000 0.20320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74001 *10**21 V / m**2 V20 TOT/SRF= -1.50689 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87001 0.00000 0.00000 0.87001 0.00000 0.00000 0.00000 0.87001 0.00000 0.00000 0.87001 0.00000 0.00000 0.00000 -1.74001 0.00000 0.00000 -1.74001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44319 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.966 0.000 0.000 -543.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.473 0.000 0.000 -156.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :DEN : DENSITY INTEGRALS = -6269.140386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970740 -3.5970740 -3.5918708 -3.5918708 -3.5869081 :EIG00006: -3.5857736 -3.4738312 -3.4735501 -2.2207081 -2.2205931 :EIG00011: -2.2199988 -2.2199774 -2.2199558 -2.2199558 -2.2198656 :EIG00016: -2.2198656 -2.2189708 -2.2189326 -1.4116325 -1.4116325 :EIG00021: -1.4104030 -1.4100450 -1.4100450 -1.4087599 -0.5270434 :EIG00026: -0.4353812 -0.0143250 0.0532037 0.0978135 0.0978135 :EIG00031: 0.1387625 0.1765877 0.1765877 0.2459503 0.2478855 :EIG00036: 0.2869227 0.3135658 0.3135658 0.3300134 0.4281275 :EIG00041: 0.4752823 0.5163884 0.5163884 0.6300947 0.6611452 :EIG00046: 0.7265625 0.7983261 0.7983261 0.8242914 0.9734854 :EIG00051: 1.0542353 1.1097775 1.1259591 1.1259591 1.1567274 :EIG00056: 1.1567274 1.2010049 1.2391389 1.2898506 1.4046575 :EIG00061: 1.4046575 1.4630353 1.4630353 1.4714275 1.5007712 :EIG00066: 1.5787835 1.5993914 1.6442049 1.6442049 1.7027804 :EIG00071: 1.7306008 1.8856638 1.9289786 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083838 0.136474 2.00000000 :BAN00031: 31 0.107392 0.179215 2.00000000 :BAN00032: 32 0.126234 0.179215 2.00000000 :BAN00033: 33 0.158851 0.212210 2.00000000 :BAN00034: 34 0.182613 0.247215 2.00000000 :BAN00035: 35 0.188276 0.284129 2.00000000 :BAN00036: 36 0.189495 0.286929 2.00000000 :BAN00037: 37 0.238529 0.315367 1.92236302 :BAN00038: 38 0.238529 0.315804 1.89216316 :BAN00039: 39 0.268281 0.406314 0.10467288 :BAN00040: 40 0.268477 0.429872 0.08080094 :BAN00041: 41 0.351699 0.512960 0.00000000 :BAN00042: 42 0.351699 0.516388 0.00000000 :BAN00043: 43 0.515080 0.681180 0.00000000 :BAN00044: 44 0.538911 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.271930 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731237 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490771 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985850912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475069 Ry :2S 001: 2S -59.416060104 Ry :2PP001: 2P* -51.118335331 Ry :2P 001: 2P -50.200907151 Ry :3S 001: 3S -6.085394038 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.100 0.000 0.000 426.100 :1S 002: 1S -860.325487794 Ry :2S 002: 2S -108.457610494 Ry :2PP002: 2P* -96.814201147 Ry :2P 002: 2P -94.126911644 Ry :3S 002: 3S -13.214206250 Ry :3PP002: 3P* -9.303147039 Ry :3P 002: 3P -8.934086371 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.689 0.000 0.000 58.689 :1S 003: 1S -75.265972164 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839028 0.000000 14883.121834 14888.960863 :RTO002: 2 39.079341 0.000000 34991.584754 35030.664096 :RTO003: 3 50.243541 0.000000 823.004778 873.248319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000787 :DIS : CHARGE DISTANCE ( 0.0004211 for atom 1 spin 1) 0.0002315 :BIG check (qbig,qrms,qtot) 0.140D-03 0.192D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001071 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9833 Expected 0.0198 Next 0.0204 All 0.9859 :INFO : Bounds 0.543D-01 0.200D+00 0.491D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 0.983 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.543D-01 0.204D-01 :DIRP : |BROYD|= 0.237D-05 |PRATT|= 0.526D-04 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.763D-05 |PRATT|= 0.292D-03 ANGLE= 135.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893187 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.866 0.000 0.000 -117.866 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20314 *10**21 V / m**2 V20 TOT/SRF= 0.17593 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10157 0.00000 0.00000 -0.10157 0.00000 0.00000 0.00000 -0.10157 0.00000 0.00000 -0.10157 0.00000 0.00000 0.00000 0.20314 0.00000 0.00000 0.20314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74001 *10**21 V / m**2 V20 TOT/SRF= -1.50689 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87000 0.00000 0.00000 0.87000 0.00000 0.00000 0.00000 0.87000 0.00000 0.00000 0.87000 0.00000 0.00000 0.00000 -1.74001 0.00000 0.00000 -1.74001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44319 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.963 0.000 0.000 -543.963 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.471 0.000 0.000 -156.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :DEN : DENSITY INTEGRALS = -6269.140372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970743 -3.5970743 -3.5918711 -3.5918711 -3.5869082 :EIG00006: -3.5857737 -3.4738310 -3.4735499 -2.2207081 -2.2205932 :EIG00011: -2.2199988 -2.2199774 -2.2199558 -2.2199558 -2.2198656 :EIG00016: -2.2198656 -2.2189709 -2.2189327 -1.4116323 -1.4116323 :EIG00021: -1.4104029 -1.4100449 -1.4100449 -1.4087598 -0.5270435 :EIG00026: -0.4353812 -0.0143250 0.0532035 0.0978133 0.0978133 :EIG00031: 0.1387622 0.1765875 0.1765875 0.2459502 0.2478854 :EIG00036: 0.2869224 0.3135657 0.3135657 0.3300131 0.4281275 :EIG00041: 0.4752823 0.5163884 0.5163884 0.6300945 0.6611451 :EIG00046: 0.7265625 0.7983261 0.7983261 0.8242914 0.9734854 :EIG00051: 1.0542354 1.1097775 1.1259590 1.1259590 1.1567274 :EIG00056: 1.1567274 1.2010049 1.2391389 1.2898507 1.4046576 :EIG00061: 1.4046576 1.4630352 1.4630352 1.4714276 1.5007711 :EIG00066: 1.5787835 1.5993914 1.6442050 1.6442050 1.7027804 :EIG00071: 1.7306009 1.8856638 1.9289786 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083838 0.136474 2.00000000 :BAN00031: 31 0.107392 0.179215 2.00000000 :BAN00032: 32 0.126234 0.179215 2.00000000 :BAN00033: 33 0.158851 0.212210 2.00000000 :BAN00034: 34 0.182613 0.247214 2.00000000 :BAN00035: 35 0.188276 0.284129 2.00000000 :BAN00036: 36 0.189494 0.286928 2.00000000 :BAN00037: 37 0.238529 0.315367 1.92236303 :BAN00038: 38 0.238529 0.315803 1.89216327 :BAN00039: 39 0.268281 0.406314 0.10467280 :BAN00040: 40 0.268477 0.429872 0.08080090 :BAN00041: 41 0.351698 0.512960 0.00000000 :BAN00042: 42 0.351698 0.516388 0.00000000 :BAN00043: 43 0.515080 0.681180 0.00000000 :BAN00044: 44 0.538911 0.751363 0.00000000 :BAN00045: 45 0.615264 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2161 0.0277 2.1323 4.3182 0.0000 1.3383 1.2598 1.2024 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.271967 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731243 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490770 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985856526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492475303 Ry :2S 001: 2S -59.416060339 Ry :2PP001: 2P* -51.118335567 Ry :2P 001: 2P -50.200907386 Ry :3S 001: 3S -6.085394299 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.098 0.000 0.000 426.098 :1S 002: 1S -860.325487914 Ry :2S 002: 2S -108.457610608 Ry :2PP002: 2P* -96.814201264 Ry :2P 002: 2P -94.126911760 Ry :3S 002: 3S -13.214206294 Ry :3PP002: 3P* -9.303147082 Ry :3P 002: 3P -8.934086413 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.688 0.000 0.000 58.688 :1S 003: 1S -75.265972047 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839030 0.000000 14883.121812 14888.960842 :RTO002: 2 39.079340 0.000000 34991.584757 35030.664096 :RTO003: 3 50.243538 0.000000 823.004777 873.248315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0004224 for atom 1 spin 1) 0.0002323 :BIG check (qbig,qrms,qtot) 0.141D-03 0.193D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001074 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0028 Expected 0.0204 Next 0.2579 All 1.0028 :INFO : Bounds 0.542D-01 0.200D+00 0.388D+00 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.403 RED 1.003 PRED 0.020 NEXT 0.258 :INFO : DMIXM and Projections 0.542D-01 0.258D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.639D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.294D-03 ANGLE= 46.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893187 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.865 0.000 0.000 -117.865 partial forces :FOR003: 3.ATOM 97.783 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.865 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.783000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.22117 *10**21 V / m**2 V20 TOT/SRF= 0.19154 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 0.00000 0.00000 0.00000 0.22117 0.00000 0.00000 0.22117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73447 *10**21 V / m**2 V20 TOT/SRF= -1.50209 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86723 0.00000 0.00000 0.86723 0.00000 0.00000 0.00000 0.86723 0.00000 0.00000 0.86723 0.00000 0.00000 0.00000 -1.73447 0.00000 0.00000 -1.73447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51188 *10**21 V / m**2 V20 TOT/SRF= -0.44330 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51188 0.00000 0.00000 -0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.445 0.000 0.000 -544.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 157.035 0.000 0.000 -157.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274639E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274639E-01 :DEN : DENSITY INTEGRALS = -6269.142313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41191 -0.39353 v5,v5c,v5x -1.31596 -0.56179 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969770 -3.5969770 -3.5917737 -3.5917737 -3.5868638 :EIG00006: -3.5857293 -3.4738771 -3.4735960 -2.2207143 -2.2205994 :EIG00011: -2.2200051 -2.2199838 -2.2199652 -2.2199652 -2.2198750 :EIG00016: -2.2198750 -2.2189814 -2.2189432 -1.4116789 -1.4116789 :EIG00021: -1.4104463 -1.4100914 -1.4100914 -1.4088031 -0.5270212 :EIG00026: -0.4353726 -0.0143151 0.0532664 0.0978637 0.0978637 :EIG00031: 0.1388613 0.1766287 0.1766287 0.2460037 0.2479145 :EIG00036: 0.2870281 0.3136202 0.3136202 0.3301144 0.4281376 :EIG00041: 0.4752681 0.5164087 0.5164087 0.6301381 0.6611550 :EIG00046: 0.7265727 0.7983185 0.7983185 0.8242907 0.9734489 :EIG00051: 1.0542279 1.1097690 1.1259938 1.1259938 1.1567158 :EIG00056: 1.1567158 1.2010046 1.2391483 1.2898172 1.4046489 :EIG00061: 1.4046489 1.4630456 1.4630456 1.4714080 1.5008147 :EIG00066: 1.5787883 1.5994109 1.6441778 1.6441778 1.7027698 :EIG00071: 1.7305920 1.8856730 1.9289779 1.9375085 1.9375085 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083884 0.136509 2.00000000 :BAN00031: 31 0.107442 0.179233 2.00000000 :BAN00032: 32 0.126293 0.179233 2.00000000 :BAN00033: 33 0.158908 0.212295 2.00000000 :BAN00034: 34 0.182685 0.247271 2.00000000 :BAN00035: 35 0.188338 0.284162 2.00000000 :BAN00036: 36 0.189559 0.287034 2.00000000 :BAN00037: 37 0.238588 0.315422 1.92235865 :BAN00038: 38 0.238588 0.315859 1.89212503 :BAN00039: 39 0.268348 0.406347 0.10470443 :BAN00040: 40 0.268544 0.429889 0.08081189 :BAN00041: 41 0.351766 0.512979 0.00000000 :BAN00042: 42 0.351766 0.516409 0.00000000 :BAN00043: 43 0.515072 0.681149 0.00000000 :BAN00044: 44 0.538879 0.751371 0.00000000 :BAN00045: 45 0.615265 0.784091 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79272 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2156 0.0277 2.1323 4.3182 0.0000 1.3383 1.2595 1.2023 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3867 0.0992 6.1465 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.256806 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.730667 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491085 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984455973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8416184993 = 26.1232287573 sum_i Sigma_oo(i)*n(i)/2= 81.601517914 *n/2= 81.6046375881 :EORB -0.700150953486 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492442620 Ry :2S 001: 2S -59.416018069 Ry :2PP001: 2P* -51.118295078 Ry :2P 001: 2P -50.200866732 Ry :3S 001: 3S -6.085315881 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.603 0.000 0.000 426.603 :1S 002: 1S -860.325496648 Ry :2S 002: 2S -108.457616191 Ry :2PP002: 2P* -96.814207127 Ry :2P 002: 2P -94.126917586 Ry :3S 002: 3S -13.214215204 Ry :3PP002: 3P* -9.303155985 Ry :3P 002: 3P -8.934095387 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.772 0.000 0.000 58.772 :1S 003: 1S -75.266016049 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838510 0.000000 14883.119724 14888.958234 :RTO002: 2 39.079663 0.000000 34991.586047 35030.665710 :RTO003: 3 50.244183 0.000000 823.004822 873.249006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0000439 for atom 1 spin 1) 0.0000262 :BIG check (qbig,qrms,qtot) 0.146D-04 0.209D-04 0.262D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000187 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.3630 Expected 0.2579 Next 0.9657 All 0.1963 :INFO : Bounds 0.108D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 0.363 PRED 0.258 NEXT 0.966 :INFO : DMIXM and Projections 0.104D+00 0.966D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.541D-04 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.110D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.842 0.000 0.000 -117.842 partial forces :FOR003: 3.ATOM 98.263 0.000 0.000 -98.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.842 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.842000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.263000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.22062 *10**21 V / m**2 V20 TOT/SRF= 0.19107 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11031 0.00000 0.00000 -0.11031 0.00000 0.00000 0.00000 -0.11031 0.00000 0.00000 -0.11031 0.00000 0.00000 0.00000 0.22062 0.00000 0.00000 0.22062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73571 *10**21 V / m**2 V20 TOT/SRF= -1.50317 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86785 0.00000 0.00000 0.86785 0.00000 0.00000 0.00000 0.86785 0.00000 0.00000 0.86785 0.00000 0.00000 0.00000 -1.73571 0.00000 0.00000 -1.73571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51187 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51187 0.00000 0.00000 -0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.274 0.000 0.000 -544.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.954 0.000 0.000 -156.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907550E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274663E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274663E-01 :DEN : DENSITY INTEGRALS = -6269.141739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39353 v5,v5c,v5x -1.31596 -0.56180 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969863 -3.5969863 -3.5917830 -3.5917830 -3.5868736 :EIG00006: -3.5857391 -3.4738751 -3.4735940 -2.2207157 -2.2206007 :EIG00011: -2.2200066 -2.2199852 -2.2199658 -2.2199658 -2.2198756 :EIG00016: -2.2198756 -2.2189817 -2.2189435 -1.4116770 -1.4116770 :EIG00021: -1.4104443 -1.4100895 -1.4100895 -1.4088012 -0.5270230 :EIG00026: -0.4353739 -0.0143166 0.0532621 0.0978581 0.0978581 :EIG00031: 0.1388535 0.1766243 0.1766243 0.2459963 0.2479091 :EIG00036: 0.2870198 0.3136138 0.3136138 0.3301057 0.4281360 :EIG00041: 0.4752682 0.5164047 0.5164047 0.6301342 0.6611527 :EIG00046: 0.7265706 0.7983183 0.7983183 0.8242898 0.9734512 :EIG00051: 1.0542282 1.1097686 1.1259914 1.1259914 1.1567154 :EIG00056: 1.1567154 1.2010032 1.2391466 1.2898178 1.4046479 :EIG00061: 1.4046479 1.4630435 1.4630435 1.4714092 1.5008118 :EIG00066: 1.5787866 1.5994087 1.6441789 1.6441789 1.7027695 :EIG00071: 1.7305921 1.8856723 1.9289773 1.9375080 1.9375080 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083881 0.136506 2.00000000 :BAN00031: 31 0.107436 0.179231 2.00000000 :BAN00032: 32 0.126287 0.179231 2.00000000 :BAN00033: 33 0.158900 0.212288 2.00000000 :BAN00034: 34 0.182678 0.247263 2.00000000 :BAN00035: 35 0.188332 0.284157 2.00000000 :BAN00036: 36 0.189552 0.287026 2.00000000 :BAN00037: 37 0.238581 0.315416 1.92236124 :BAN00038: 38 0.238581 0.315852 1.89212832 :BAN00039: 39 0.268340 0.406343 0.10470283 :BAN00040: 40 0.268536 0.429887 0.08080761 :BAN00041: 41 0.351758 0.512975 0.00000000 :BAN00042: 42 0.351758 0.516405 0.00000000 :BAN00043: 43 0.515072 0.681150 0.00000000 :BAN00044: 44 0.538880 0.751370 0.00000000 :BAN00045: 45 0.615263 0.784089 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2581 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.237858 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6126 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741608 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490358 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983032268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492458023 Ry :2S 001: 2S -59.416031971 Ry :2PP001: 2P* -51.118309210 Ry :2P 001: 2P -50.200880840 Ry :3S 001: 3S -6.085325574 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.466 0.000 0.000 426.466 :1S 002: 1S -860.325497777 Ry :2S 002: 2S -108.457617426 Ry :2PP002: 2P* -96.814208351 Ry :2P 002: 2P -94.126918810 Ry :3S 002: 3S -13.214216052 Ry :3PP002: 3P* -9.303156833 Ry :3P 002: 3P -8.934096226 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.763 0.000 0.000 58.763 :1S 003: 1S -75.266012281 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838502 0.000000 14883.121217 14888.959719 :RTO002: 2 39.082204 0.000000 34991.585836 35030.668040 :RTO003: 3 50.244352 0.000000 823.004881 873.249233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001014 :DIS : CHARGE DISTANCE ( 0.0006009 for atom 1 spin 1) 0.0003501 :BIG check (qbig,qrms,qtot) 0.200D-03 0.287D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0001095 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001349 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 5.7679 Expected 0.9657 Next 0.1504 All 6.5657 :INFO : Bounds 0.518D-01 0.200D+00 0.665D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 5.768 PRED 0.966 NEXT 0.150 :INFO : DMIXM and Projections 0.518D-01 0.150D+00 :DIRP : |BROYD|= 0.883D-04 |PRATT|= 0.102D-03 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.359D-03 ANGLE= 88.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.808 0.000 0.000 -117.808 partial forces :FOR003: 3.ATOM 98.191 0.000 0.000 -98.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.808 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.191000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.22057 *10**21 V / m**2 V20 TOT/SRF= 0.19102 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11029 0.00000 0.00000 -0.11029 0.00000 0.00000 0.00000 -0.11029 0.00000 0.00000 -0.11029 0.00000 0.00000 0.00000 0.22057 0.00000 0.00000 0.22057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73492 *10**21 V / m**2 V20 TOT/SRF= -1.50248 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86746 0.00000 0.00000 0.86746 0.00000 0.00000 0.00000 0.86746 0.00000 0.00000 0.86746 0.00000 0.00000 0.00000 -1.73492 0.00000 0.00000 -1.73492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51190 *10**21 V / m**2 V20 TOT/SRF= -0.44331 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51190 0.00000 0.00000 -0.51190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.367 0.000 0.000 -544.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.982 0.000 0.000 -156.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907974E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274650E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274650E-01 :DEN : DENSITY INTEGRALS = -6269.142009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39353 v5,v5c,v5x -1.31596 -0.56180 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969842 -3.5969842 -3.5917809 -3.5917809 -3.5868701 :EIG00006: -3.5857356 -3.4738742 -3.4735931 -2.2207146 -2.2205996 :EIG00011: -2.2200054 -2.2199840 -2.2199651 -2.2199651 -2.2198748 :EIG00016: -2.2198748 -2.2189811 -2.2189430 -1.4116761 -1.4116761 :EIG00021: -1.4104435 -1.4100885 -1.4100885 -1.4088003 -0.5270227 :EIG00026: -0.4353734 -0.0143160 0.0532625 0.0978594 0.0978594 :EIG00031: 0.1388547 0.1766253 0.1766253 0.2459983 0.2479110 :EIG00036: 0.2870212 0.3136155 0.3136155 0.3301073 0.4281367 :EIG00041: 0.4752687 0.5164062 0.5164062 0.6301350 0.6611537 :EIG00046: 0.7265714 0.7983189 0.7983189 0.8242905 0.9734511 :EIG00051: 1.0542284 1.1097692 1.1259916 1.1259916 1.1567163 :EIG00056: 1.1567163 1.2010041 1.2391472 1.2898190 1.4046489 :EIG00061: 1.4046489 1.4630445 1.4630445 1.4714090 1.5008119 :EIG00066: 1.5787877 1.5994093 1.6441795 1.6441795 1.7027702 :EIG00071: 1.7305925 1.8856725 1.9289778 1.9375087 1.9375087 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083881 0.136506 2.00000000 :BAN00031: 31 0.107438 0.179232 2.00000000 :BAN00032: 32 0.126289 0.179232 2.00000000 :BAN00033: 33 0.158902 0.212289 2.00000000 :BAN00034: 34 0.182679 0.247265 2.00000000 :BAN00035: 35 0.188333 0.284158 2.00000000 :BAN00036: 36 0.189554 0.287027 2.00000000 :BAN00037: 37 0.238583 0.315417 1.92236031 :BAN00038: 38 0.238583 0.315854 1.89212789 :BAN00039: 39 0.268342 0.406344 0.10470263 :BAN00040: 40 0.268538 0.429887 0.08080917 :BAN00041: 41 0.351760 0.512977 0.00000000 :BAN00042: 42 0.351760 0.516406 0.00000000 :BAN00043: 43 0.515073 0.681151 0.00000000 :BAN00044: 44 0.538880 0.751370 0.00000000 :BAN00045: 45 0.615264 0.784089 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2581 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.238333 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6126 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741675 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490354 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.982938575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492451022 Ry :2S 001: 2S -59.416025975 Ry :2PP001: 2P* -51.118303052 Ry :2P 001: 2P -50.200874700 Ry :3S 001: 3S -6.085322862 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.538 0.000 0.000 426.538 :1S 002: 1S -860.325496260 Ry :2S 002: 2S -108.457616073 Ry :2PP002: 2P* -96.814206971 Ry :2P 002: 2P -94.126917434 Ry :3S 002: 3S -13.214215175 Ry :3PP002: 3P* -9.303155956 Ry :3P 002: 3P -8.934095358 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.765 0.000 0.000 58.765 :1S 003: 1S -75.266012437 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838509 0.000000 14883.120158 14888.958667 :RTO002: 2 39.082204 0.000000 34991.585933 35030.668137 :RTO003: 3 50.244346 0.000000 823.004831 873.249177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0006037 for atom 1 spin 1) 0.0003520 :BIG check (qbig,qrms,qtot) 0.201D-03 0.288D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0001111 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001358 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 1.0106 Expected 0.1504 Next 0.0880 All 1.0073 :INFO : Bounds 0.514D-01 0.200D+00 0.114D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 1.011 PRED 0.150 NEXT 0.088 :INFO : DMIXM and Projections 0.514D-01 0.880D-01 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.100D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.629D-03 |PRATT|= 0.358D-03 ANGLE= 99.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478487 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.829 0.000 0.000 -117.829 partial forces :FOR003: 3.ATOM 98.217 0.000 0.000 -98.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.217000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.22196 *10**21 V / m**2 V20 TOT/SRF= 0.19223 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11098 0.00000 0.00000 -0.11098 0.00000 0.00000 0.00000 -0.11098 0.00000 0.00000 -0.11098 0.00000 0.00000 0.00000 0.22196 0.00000 0.00000 0.22196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73695 *10**21 V / m**2 V20 TOT/SRF= -1.50424 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 0.86847 0.00000 0.00000 0.86847 0.00000 0.00000 0.00000 -1.73695 0.00000 0.00000 -1.73695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44326 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.117 0.000 0.000 -544.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.938 0.000 0.000 -156.938 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274686E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274686E-01 :DEN : DENSITY INTEGRALS = -6269.141315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41191 -0.39353 v5,v5c,v5x -1.31594 -0.56178 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969821 -3.5969821 -3.5917789 -3.5917789 -3.5868761 :EIG00006: -3.5857416 -3.4738804 -3.4735993 -2.2207197 -2.2206047 :EIG00011: -2.2200106 -2.2199893 -2.2199693 -2.2199693 -2.2198790 :EIG00016: -2.2198790 -2.2189848 -2.2189466 -1.4116823 -1.4116823 :EIG00021: -1.4104492 -1.4100947 -1.4100947 -1.4088060 -0.5270222 :EIG00026: -0.4353746 -0.0143172 0.0532661 0.0978595 0.0978595 :EIG00031: 0.1388591 0.1766255 0.1766255 0.2459969 0.2479082 :EIG00036: 0.2870258 0.3136151 0.3136151 0.3301108 0.4281354 :EIG00041: 0.4752660 0.5164033 0.5164033 0.6301360 0.6611519 :EIG00046: 0.7265695 0.7983164 0.7983164 0.8242883 0.9734489 :EIG00051: 1.0542274 1.1097667 1.1259935 1.1259935 1.1567127 :EIG00056: 1.1567127 1.2010013 1.2391459 1.2898125 1.4046453 :EIG00061: 1.4046453 1.4630422 1.4630422 1.4714083 1.5008149 :EIG00066: 1.5787848 1.5994089 1.6441759 1.6441759 1.7027675 :EIG00071: 1.7305906 1.8856727 1.9289764 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083883 0.136507 2.00000000 :BAN00031: 31 0.107438 0.179232 2.00000000 :BAN00032: 32 0.126290 0.179232 2.00000000 :BAN00033: 33 0.158905 0.212292 2.00000000 :BAN00034: 34 0.182681 0.247264 2.00000000 :BAN00035: 35 0.188335 0.284156 2.00000000 :BAN00036: 36 0.189554 0.287032 2.00000000 :BAN00037: 37 0.238582 0.315417 1.92236244 :BAN00038: 38 0.238582 0.315854 1.89212609 :BAN00039: 39 0.268341 0.406343 0.10470559 :BAN00040: 40 0.268537 0.429886 0.08080588 :BAN00041: 41 0.351760 0.512974 0.00000000 :BAN00042: 42 0.351760 0.516403 0.00000000 :BAN00043: 43 0.515070 0.681147 0.00000000 :BAN00044: 44 0.538876 0.751369 0.00000000 :BAN00045: 45 0.615260 0.784089 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2580 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1445 :VZZ001: EFG INSIDE SPHERE 1 = 0.235841 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741458 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490392 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983118558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492467721 Ry :2S 001: 2S -59.416039062 Ry :2PP001: 2P* -51.118316729 Ry :2P 001: 2P -50.200888316 Ry :3S 001: 3S -6.085324061 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.354 0.000 0.000 426.354 :1S 002: 1S -860.325503930 Ry :2S 002: 2S -108.457622719 Ry :2PP002: 2P* -96.814213774 Ry :2P 002: 2P -94.126924215 Ry :3S 002: 3S -13.214219799 Ry :3PP002: 3P* -9.303160568 Ry :3P 002: 3P -8.934099933 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.766 0.000 0.000 58.766 :1S 003: 1S -75.266014928 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838446 0.000000 14883.123330 14888.961777 :RTO002: 2 39.082245 0.000000 34991.585727 35030.667972 :RTO003: 3 50.244411 0.000000 823.004988 873.249399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478487 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001083 :DIS : CHARGE DISTANCE ( 0.0006316 for atom 1 spin 1) 0.0003668 :BIG check (qbig,qrms,qtot) 0.211D-03 0.300D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001409 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0217 Expected 0.0880 Next 0.0782 All 1.0352 :INFO : Bounds 0.497D-01 0.200D+00 0.128D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 1.022 PRED 0.088 NEXT 0.078 :INFO : DMIXM and Projections 0.497D-01 0.782D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.958D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.358D-03 ANGLE= 85.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.763 0.000 0.000 -117.763 partial forces :FOR003: 3.ATOM 98.172 0.000 0.000 -98.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.763 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.172 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.763000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.172000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.22114 *10**21 V / m**2 V20 TOT/SRF= 0.19151 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 0.00000 0.00000 0.00000 0.22114 0.00000 0.00000 0.22114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73780 *10**21 V / m**2 V20 TOT/SRF= -1.50498 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86890 0.00000 0.00000 0.86890 0.00000 0.00000 0.00000 0.86890 0.00000 0.00000 0.86890 0.00000 0.00000 0.00000 -1.73780 0.00000 0.00000 -1.73780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.017 0.000 0.000 -544.017 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.894 0.000 0.000 -156.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906413E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274709E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274709E-01 :DEN : DENSITY INTEGRALS = -6269.141060 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41191 -0.39353 v5,v5c,v5x -1.31594 -0.56178 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969828 -3.5969828 -3.5917796 -3.5917796 -3.5868756 :EIG00006: -3.5857411 -3.4738798 -3.4735987 -2.2207235 -2.2206086 :EIG00011: -2.2200145 -2.2199931 -2.2199727 -2.2199727 -2.2198824 :EIG00016: -2.2198824 -2.2189880 -2.2189498 -1.4116817 -1.4116817 :EIG00021: -1.4104486 -1.4100942 -1.4100942 -1.4088054 -0.5270236 :EIG00026: -0.4353759 -0.0143177 0.0532650 0.0978587 0.0978587 :EIG00031: 0.1388577 0.1766245 0.1766245 0.2459969 0.2479084 :EIG00036: 0.2870248 0.3136144 0.3136144 0.3301097 0.4281347 :EIG00041: 0.4752659 0.5164026 0.5164026 0.6301350 0.6611518 :EIG00046: 0.7265686 0.7983160 0.7983160 0.8242879 0.9734510 :EIG00051: 1.0542278 1.1097664 1.1259924 1.1259924 1.1567123 :EIG00056: 1.1567123 1.2010006 1.2391448 1.2898117 1.4046448 :EIG00061: 1.4046448 1.4630411 1.4630411 1.4714097 1.5008139 :EIG00066: 1.5787842 1.5994079 1.6441765 1.6441765 1.7027679 :EIG00071: 1.7305906 1.8856725 1.9289759 1.9375053 1.9375053 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083882 0.136506 2.00000000 :BAN00031: 31 0.107437 0.179231 2.00000000 :BAN00032: 32 0.126289 0.179231 2.00000000 :BAN00033: 33 0.158904 0.212291 2.00000000 :BAN00034: 34 0.182680 0.247264 2.00000000 :BAN00035: 35 0.188334 0.284156 2.00000000 :BAN00036: 36 0.189553 0.287031 2.00000000 :BAN00037: 37 0.238582 0.315416 1.92236199 :BAN00038: 38 0.238582 0.315853 1.89212657 :BAN00039: 39 0.268341 0.406343 0.10470494 :BAN00040: 40 0.268537 0.429886 0.08080650 :BAN00041: 41 0.351760 0.512973 0.00000000 :BAN00042: 42 0.351760 0.516403 0.00000000 :BAN00043: 43 0.515070 0.681147 0.00000000 :BAN00044: 44 0.538877 0.751369 0.00000000 :BAN00045: 45 0.615260 0.784088 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2580 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.236179 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741426 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490397 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983207306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466733 Ry :2S 001: 2S -59.416038111 Ry :2PP001: 2P* -51.118315739 Ry :2P 001: 2P -50.200887328 Ry :3S 001: 3S -6.085324270 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.270 0.000 0.000 426.270 :1S 002: 1S -860.325511127 Ry :2S 002: 2S -108.457629105 Ry :2PP002: 2P* -96.814220323 Ry :2P 002: 2P -94.126930741 Ry :3S 002: 3S -13.214223498 Ry :3PP002: 3P* -9.303164241 Ry :3P 002: 3P -8.934103554 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.763 0.000 0.000 58.763 :1S 003: 1S -75.266013232 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838451 0.000000 14883.124470 14888.962922 :RTO002: 2 39.082274 0.000000 34991.585592 35030.667865 :RTO003: 3 50.244399 0.000000 823.005029 873.249428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003621 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001062 :DIS : CHARGE DISTANCE ( 0.0006298 for atom 1 spin 1) 0.0003660 :BIG check (qbig,qrms,qtot) 0.210D-03 0.300D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00394 DISTAN 0.0001098 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001411 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.9925 Expected 0.0782 Next 0.0771 All 1.0003 :INFO : Bounds 0.496D-01 0.200D+00 0.130D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.762 RED 0.992 PRED 0.078 NEXT 0.077 :INFO : DMIXM and Projections 0.496D-01 0.771D-01 :DIRP : |BROYD|= 0.328D-04 |PRATT|= 0.927D-04 ANGLE= 68.7 DEGREES :DIRB : |BROYD|= 0.439D-04 |PRATT|= 0.358D-03 ANGLE= 80.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.747 0.000 0.000 -117.747 partial forces :FOR003: 3.ATOM 98.131 0.000 0.000 -98.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.747 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.747000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.131000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30680E+00 :EFG001: EFG = 0.22082 *10**21 V / m**2 V20 TOT/SRF= 0.19123 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 0.00000 0.00000 0.00000 0.22082 0.00000 0.00000 0.22082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73807 *10**21 V / m**2 V20 TOT/SRF= -1.50522 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86904 0.00000 0.00000 0.86904 0.00000 0.00000 0.00000 0.86904 0.00000 0.00000 0.86904 0.00000 0.00000 0.00000 -1.73807 0.00000 0.00000 -1.73807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51181 *10**21 V / m**2 V20 TOT/SRF= -0.44324 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51181 0.00000 0.00000 -0.51181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.983 0.000 0.000 -543.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.880 0.000 0.000 -156.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906229E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906229E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274717E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274717E-01 :DEN : DENSITY INTEGRALS = -6269.140989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01838 0.41191 -0.39353 v5,v5c,v5x -1.31594 -0.56178 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969832 -3.5969832 -3.5917799 -3.5917799 -3.5868754 :EIG00006: -3.5857409 -3.4738796 -3.4735985 -2.2207246 -2.2206096 :EIG00011: -2.2200156 -2.2199942 -2.2199736 -2.2199736 -2.2198834 :EIG00016: -2.2198834 -2.2189889 -2.2189507 -1.4116814 -1.4116814 :EIG00021: -1.4104484 -1.4100939 -1.4100939 -1.4088052 -0.5270240 :EIG00026: -0.4353762 -0.0143178 0.0532646 0.0978585 0.0978585 :EIG00031: 0.1388571 0.1766242 0.1766242 0.2459969 0.2479085 :EIG00036: 0.2870243 0.3136142 0.3136142 0.3301093 0.4281345 :EIG00041: 0.4752659 0.5164025 0.5164025 0.6301347 0.6611519 :EIG00046: 0.7265684 0.7983159 0.7983159 0.8242878 0.9734518 :EIG00051: 1.0542279 1.1097664 1.1259920 1.1259920 1.1567122 :EIG00056: 1.1567122 1.2010004 1.2391445 1.2898116 1.4046447 :EIG00061: 1.4046447 1.4630407 1.4630407 1.4714102 1.5008136 :EIG00066: 1.5787841 1.5994076 1.6441768 1.6441768 1.7027681 :EIG00071: 1.7305906 1.8856724 1.9289757 1.9375052 1.9375052 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083882 0.136505 2.00000000 :BAN00031: 31 0.107437 0.179231 2.00000000 :BAN00032: 32 0.126288 0.179231 2.00000000 :BAN00033: 33 0.158904 0.212290 2.00000000 :BAN00034: 34 0.182680 0.247264 2.00000000 :BAN00035: 35 0.188334 0.284156 2.00000000 :BAN00036: 36 0.189553 0.287030 2.00000000 :BAN00037: 37 0.238582 0.315416 1.92236179 :BAN00038: 38 0.238582 0.315853 1.89212676 :BAN00039: 39 0.268341 0.406342 0.10470469 :BAN00040: 40 0.268537 0.429886 0.08080676 :BAN00041: 41 0.351760 0.512973 0.00000000 :BAN00042: 42 0.351760 0.516402 0.00000000 :BAN00043: 43 0.515070 0.681147 0.00000000 :BAN00044: 44 0.538877 0.751368 0.00000000 :BAN00045: 45 0.615260 0.784088 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.106998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2580 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.236358 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741431 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490398 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983233663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466247 Ry :2S 001: 2S -59.416037684 Ry :2PP001: 2P* -51.118315291 Ry :2P 001: 2P -50.200886882 Ry :3S 001: 3S -6.085324382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.242 0.000 0.000 426.242 :1S 002: 1S -860.325513218 Ry :2S 002: 2S -108.457630966 Ry :2PP002: 2P* -96.814222232 Ry :2P 002: 2P -94.126932643 Ry :3S 002: 3S -13.214224538 Ry :3PP002: 3P* -9.303165274 Ry :3P 002: 3P -8.934104571 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.762 0.000 0.000 58.762 :1S 003: 1S -75.266012728 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838454 0.000000 14883.124824 14888.963278 :RTO002: 2 39.082282 0.000000 34991.585542 35030.667824 :RTO003: 3 50.244394 0.000000 823.005041 873.249436 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482479 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001055 :DIS : CHARGE DISTANCE ( 0.0006285 for atom 1 spin 1) 0.0003653 :BIG check (qbig,qrms,qtot) 0.210D-03 0.299D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00393 DISTAN 0.0001091 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001410 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.9965 Expected 0.0771 Next 0.0683 All 0.9989 :INFO : Bounds 0.497D-01 0.200D+00 0.146D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 0.996 PRED 0.077 NEXT 0.068 :INFO : DMIXM and Projections 0.497D-01 0.683D-01 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.908D-04 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.357D-03 ANGLE= 91.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.741 0.000 0.000 -117.741 partial forces :FOR003: 3.ATOM 98.118 0.000 0.000 -98.118 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.741 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.118 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.118000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.22098 *10**21 V / m**2 V20 TOT/SRF= 0.19137 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 0.00000 0.00000 0.00000 0.22098 0.00000 0.00000 0.22098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73752 *10**21 V / m**2 V20 TOT/SRF= -1.50474 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86876 0.00000 0.00000 0.86876 0.00000 0.00000 0.00000 0.86876 0.00000 0.00000 0.86876 0.00000 0.00000 0.00000 -1.73752 0.00000 0.00000 -1.73752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51183 *10**21 V / m**2 V20 TOT/SRF= -0.44326 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 0.25592 0.00000 0.00000 0.25592 0.00000 0.00000 0.00000 -0.51183 0.00000 0.00000 -0.51183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.141 0.000 0.000 -544.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.862 0.000 0.000 -156.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906637E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906637E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274680E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274680E-01 :DEN : DENSITY INTEGRALS = -6269.140777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39353 v5,v5c,v5x -1.31595 -0.56179 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969852 -3.5969852 -3.5917819 -3.5917819 -3.5868758 :EIG00006: -3.5857413 -3.4738745 -3.4735933 -2.2207288 -2.2206138 :EIG00011: -2.2200197 -2.2199984 -2.2199780 -2.2199780 -2.2198877 :EIG00016: -2.2198877 -2.2189933 -2.2189551 -1.4116763 -1.4116763 :EIG00021: -1.4104434 -1.4100888 -1.4100888 -1.4088002 -0.5270269 :EIG00026: -0.4353784 -0.0143185 0.0532618 0.0978561 0.0978561 :EIG00031: 0.1388538 0.1766216 0.1766216 0.2459955 0.2479082 :EIG00036: 0.2870215 0.3136122 0.3136122 0.3301066 0.4281340 :EIG00041: 0.4752658 0.5164014 0.5164014 0.6301330 0.6611511 :EIG00046: 0.7265679 0.7983167 0.7983167 0.8242871 0.9734513 :EIG00051: 1.0542282 1.1097666 1.1259897 1.1259897 1.1567128 :EIG00056: 1.1567128 1.2010006 1.2391433 1.2898152 1.4046457 :EIG00061: 1.4046457 1.4630408 1.4630408 1.4714097 1.5008104 :EIG00066: 1.5787847 1.5994063 1.6441785 1.6441785 1.7027679 :EIG00071: 1.7305911 1.8856714 1.9289758 1.9375056 1.9375056 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083879 0.136503 2.00000000 :BAN00031: 31 0.107434 0.179229 2.00000000 :BAN00032: 32 0.126286 0.179229 2.00000000 :BAN00033: 33 0.158900 0.212287 2.00000000 :BAN00034: 34 0.182677 0.247262 2.00000000 :BAN00035: 35 0.188331 0.284156 2.00000000 :BAN00036: 36 0.189551 0.287027 2.00000000 :BAN00037: 37 0.238580 0.315414 1.92236234 :BAN00038: 38 0.238580 0.315851 1.89212860 :BAN00039: 39 0.268339 0.406342 0.10470270 :BAN00040: 40 0.268535 0.429885 0.08080637 :BAN00041: 41 0.351758 0.512972 0.00000000 :BAN00042: 42 0.351758 0.516401 0.00000000 :BAN00043: 43 0.515069 0.681148 0.00000000 :BAN00044: 44 0.538878 0.751367 0.00000000 :BAN00045: 45 0.615260 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2580 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.236769 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741471 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490375 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983316422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492462930 Ry :2S 001: 2S -59.416035349 Ry :2PP001: 2P* -51.118312783 Ry :2P 001: 2P -50.200884391 Ry :3S 001: 3S -6.085325671 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.345 0.000 0.000 426.345 :1S 002: 1S -860.325520486 Ry :2S 002: 2S -108.457637420 Ry :2PP002: 2P* -96.814228840 Ry :2P 002: 2P -94.126939232 Ry :3S 002: 3S -13.214229025 Ry :3PP002: 3P* -9.303169738 Ry :3P 002: 3P -8.934108997 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.756 0.000 0.000 58.756 :1S 003: 1S -75.266006084 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838480 0.000000 14883.123848 14888.962328 :RTO002: 2 39.082339 0.000000 34991.585825 35030.668163 :RTO003: 3 50.244323 0.000000 823.005004 873.249327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001011 :DIS : CHARGE DISTANCE ( 0.0006191 for atom 1 spin 1) 0.0003617 :BIG check (qbig,qrms,qtot) 0.206D-03 0.296D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00393 DISTAN 0.0001100 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001402 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.0009 Expected 0.0683 Next 0.0716 All 0.9949 :INFO : Bounds 0.499D-01 0.200D+00 0.140D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.646 RED 1.001 PRED 0.068 NEXT 0.072 :INFO : DMIXM and Projections 0.499D-01 0.716D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.905D-04 ANGLE= 95.1 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.357D-03 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478455 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.796 0.000 0.000 -117.796 partial forces :FOR003: 3.ATOM 98.106 0.000 0.000 -98.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.796 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.796000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.106000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.22104 *10**21 V / m**2 V20 TOT/SRF= 0.19143 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11052 0.00000 0.00000 -0.11052 0.00000 0.00000 0.00000 -0.11052 0.00000 0.00000 -0.11052 0.00000 0.00000 0.00000 0.22104 0.00000 0.00000 0.22104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73763 *10**21 V / m**2 V20 TOT/SRF= -1.50483 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86882 0.00000 0.00000 0.86882 0.00000 0.00000 0.00000 0.86882 0.00000 0.00000 0.86882 0.00000 0.00000 0.00000 -1.73763 0.00000 0.00000 -1.73763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51182 *10**21 V / m**2 V20 TOT/SRF= -0.44325 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 0.25591 0.00000 0.00000 0.25591 0.00000 0.00000 0.00000 -0.51182 0.00000 0.00000 -0.51182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.151 0.000 0.000 -544.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.850 0.000 0.000 -156.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274672E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274672E-01 :DEN : DENSITY INTEGRALS = -6269.140677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39353 v5,v5c,v5x -1.31595 -0.56179 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969863 -3.5969863 -3.5917830 -3.5917830 -3.5868768 :EIG00006: -3.5857423 -3.4738735 -3.4735924 -2.2207298 -2.2206149 :EIG00011: -2.2200208 -2.2199994 -2.2199789 -2.2199789 -2.2198887 :EIG00016: -2.2198887 -2.2189943 -2.2189561 -1.4116753 -1.4116753 :EIG00021: -1.4104424 -1.4100878 -1.4100878 -1.4087993 -0.5270276 :EIG00026: -0.4353791 -0.0143189 0.0532610 0.0978551 0.0978551 :EIG00031: 0.1388527 0.1766207 0.1766207 0.2459946 0.2479077 :EIG00036: 0.2870204 0.3136112 0.3136112 0.3301055 0.4281337 :EIG00041: 0.4752656 0.5164008 0.5164008 0.6301323 0.6611506 :EIG00046: 0.7265676 0.7983167 0.7983167 0.8242867 0.9734511 :EIG00051: 1.0542281 1.1097665 1.1259891 1.1259891 1.1567127 :EIG00056: 1.1567127 1.2010004 1.2391429 1.2898158 1.4046457 :EIG00061: 1.4046457 1.4630405 1.4630405 1.4714095 1.5008095 :EIG00066: 1.5787845 1.5994058 1.6441787 1.6441787 1.7027676 :EIG00071: 1.7305911 1.8856710 1.9289758 1.9375056 1.9375056 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083879 0.136503 2.00000000 :BAN00031: 31 0.107433 0.179229 2.00000000 :BAN00032: 32 0.126285 0.179229 2.00000000 :BAN00033: 33 0.158899 0.212286 2.00000000 :BAN00034: 34 0.182676 0.247261 2.00000000 :BAN00035: 35 0.188330 0.284155 2.00000000 :BAN00036: 36 0.189550 0.287026 2.00000000 :BAN00037: 37 0.238580 0.315413 1.92236270 :BAN00038: 38 0.238580 0.315850 1.89212917 :BAN00039: 39 0.268338 0.406341 0.10470226 :BAN00040: 40 0.268534 0.429885 0.08080586 :BAN00041: 41 0.351757 0.512971 0.00000000 :BAN00042: 42 0.351757 0.516401 0.00000000 :BAN00043: 43 0.515069 0.681148 0.00000000 :BAN00044: 44 0.538879 0.751367 0.00000000 :BAN00045: 45 0.615260 0.784086 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2580 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.236744 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6127 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741463 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490370 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983355821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463894 Ry :2S 001: 2S -59.416036301 Ry :2PP001: 2P* -51.118313732 Ry :2P 001: 2P -50.200885341 Ry :3S 001: 3S -6.085326696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.348 0.000 0.000 426.348 :1S 002: 1S -860.325522062 Ry :2S 002: 2S -108.457638827 Ry :2PP002: 2P* -96.814230278 Ry :2P 002: 2P -94.126940666 Ry :3S 002: 3S -13.214230025 Ry :3PP002: 3P* -9.303170735 Ry :3P 002: 3P -8.934109986 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.753 0.000 0.000 58.753 :1S 003: 1S -75.266004506 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838485 0.000000 14883.123876 14888.962361 :RTO002: 2 39.082349 0.000000 34991.585875 35030.668224 :RTO003: 3 50.244308 0.000000 823.005009 873.249317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478455 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001001 :DIS : CHARGE DISTANCE ( 0.0006161 for atom 1 spin 1) 0.0003602 :BIG check (qbig,qrms,qtot) 0.205D-03 0.295D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00392 DISTAN 0.0001099 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001397 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.9979 Expected 0.0716 Next 0.0695 All 0.9968 :INFO : Bounds 0.501D-01 0.200D+00 0.144D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.590 RED 0.998 PRED 0.072 NEXT 0.070 :INFO : DMIXM and Projections 0.501D-01 0.695D-01 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.893D-04 ANGLE= 45.3 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.356D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.803 0.000 0.000 -117.803 partial forces :FOR003: 3.ATOM 98.097 0.000 0.000 -98.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.803 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.803000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.097000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.22035 *10**21 V / m**2 V20 TOT/SRF= 0.19083 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11018 0.00000 0.00000 -0.11018 0.00000 0.00000 0.00000 -0.11018 0.00000 0.00000 -0.11018 0.00000 0.00000 0.00000 0.22035 0.00000 0.00000 0.22035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73845 *10**21 V / m**2 V20 TOT/SRF= -1.50554 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86922 0.00000 0.00000 0.86922 0.00000 0.00000 0.00000 0.86922 0.00000 0.00000 0.86922 0.00000 0.00000 0.00000 -1.73845 0.00000 0.00000 -1.73845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51176 *10**21 V / m**2 V20 TOT/SRF= -0.44320 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 0.25588 0.00000 0.00000 0.25588 0.00000 0.00000 0.00000 -0.51176 0.00000 0.00000 -0.51176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.080 0.000 0.000 -544.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.795 0.000 0.000 -156.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274648E-01 :DEN : DENSITY INTEGRALS = -6269.140813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41193 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41193 -0.39353 v5,v5c,v5x -1.31596 -0.56180 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969917 -3.5969917 -3.5917885 -3.5917885 -3.5868788 :EIG00006: -3.5857443 -3.4738707 -3.4735896 -2.2207268 -2.2206119 :EIG00011: -2.2200178 -2.2199964 -2.2199755 -2.2199755 -2.2198853 :EIG00016: -2.2198853 -2.2189907 -2.2189525 -1.4116724 -1.4116724 :EIG00021: -1.4104399 -1.4100849 -1.4100849 -1.4087967 -0.5270291 :EIG00026: -0.4353795 -0.0143195 0.0532569 0.0978519 0.0978519 :EIG00031: 0.1388465 0.1766180 0.1766180 0.2459918 0.2479064 :EIG00036: 0.2870141 0.3136078 0.3136078 0.3300996 0.4281334 :EIG00041: 0.4752660 0.5163997 0.5163997 0.6301294 0.6611495 :EIG00046: 0.7265668 0.7983173 0.7983173 0.8242866 0.9734513 :EIG00051: 1.0542281 1.1097671 1.1259865 1.1259865 1.1567133 :EIG00056: 1.1567133 1.2010003 1.2391418 1.2898196 1.4046466 :EIG00061: 1.4046466 1.4630396 1.4630396 1.4714095 1.5008056 :EIG00066: 1.5787844 1.5994039 1.6441801 1.6441801 1.7027673 :EIG00071: 1.7305917 1.8856693 1.9289758 1.9375060 1.9375060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083875 0.136500 2.00000000 :BAN00031: 31 0.107430 0.179228 2.00000000 :BAN00032: 32 0.126281 0.179228 2.00000000 :BAN00033: 33 0.158893 0.212281 2.00000000 :BAN00034: 34 0.182672 0.247258 2.00000000 :BAN00035: 35 0.188326 0.284153 2.00000000 :BAN00036: 36 0.189546 0.287020 2.00000000 :BAN00037: 37 0.238576 0.315410 1.92236588 :BAN00038: 38 0.238576 0.315846 1.89213577 :BAN00039: 39 0.268334 0.406339 0.10470333 :BAN00040: 40 0.268530 0.429884 0.08080729 :BAN00041: 41 0.351753 0.512970 0.00000000 :BAN00042: 42 0.351753 0.516400 0.00000000 :BAN00043: 43 0.515069 0.681149 0.00000000 :BAN00044: 44 0.538880 0.751366 0.00000000 :BAN00045: 45 0.615260 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2581 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1456 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.237730 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6126 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741422 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490339 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983380828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463547 Ry :2S 001: 2S -59.416036818 Ry :2PP001: 2P* -51.118314082 Ry :2P 001: 2P -50.200885705 Ry :3S 001: 3S -6.085330824 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.297 0.000 0.000 426.297 :1S 002: 1S -860.325515972 Ry :2S 002: 2S -108.457633580 Ry :2PP002: 2P* -96.814224889 Ry :2P 002: 2P -94.126935296 Ry :3S 002: 3S -13.214226526 Ry :3PP002: 3P* -9.303167268 Ry :3P 002: 3P -8.934106558 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.741 0.000 0.000 58.741 :1S 003: 1S -75.266001686 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838525 0.000000 14883.123713 14888.962238 :RTO002: 2 39.082311 0.000000 34991.585986 35030.668298 :RTO003: 3 50.244268 0.000000 823.005017 873.249285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482379 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000961 :DIS : CHARGE DISTANCE ( 0.0005907 for atom 1 spin 1) 0.0003458 :BIG check (qbig,qrms,qtot) 0.197D-03 0.283D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00391 DISTAN 0.0001056 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001335 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.9582 Expected 0.0695 Next 0.0732 All 0.9558 :INFO : Bounds 0.524D-01 0.200D+00 0.137D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 0.958 PRED 0.070 NEXT 0.073 :INFO : DMIXM and Projections 0.524D-01 0.732D-01 :DIRP : |BROYD|= 0.866D-05 |PRATT|= 0.884D-04 ANGLE= 137.7 DEGREES :DIRB : |BROYD|= 0.389D-04 |PRATT|= 0.356D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.783 0.000 0.000 -117.783 partial forces :FOR003: 3.ATOM 98.054 0.000 0.000 -98.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.783 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.054 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.054000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30679E+00 :EFG001: EFG = 0.22056 *10**21 V / m**2 V20 TOT/SRF= 0.19101 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11028 0.00000 0.00000 -0.11028 0.00000 0.00000 0.00000 -0.11028 0.00000 0.00000 -0.11028 0.00000 0.00000 0.00000 0.22056 0.00000 0.00000 0.22056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73835 *10**21 V / m**2 V20 TOT/SRF= -1.50545 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86917 0.00000 0.00000 0.86917 0.00000 0.00000 0.00000 0.86917 0.00000 0.00000 0.86917 0.00000 0.00000 0.00000 -1.73835 0.00000 0.00000 -1.73835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44321 -0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.088 0.000 0.000 -544.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.802 0.000 0.000 -156.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274651E-01 :DEN : DENSITY INTEGRALS = -6269.140785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01839 0.41192 -0.39353 v5,v5c,v5x -1.31596 -0.56179 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63651 -0.60169 v5,v5c,v5x 0.03483 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5969908 -3.5969908 -3.5917875 -3.5917875 -3.5868786 :EIG00006: -3.5857441 -3.4738712 -3.4735901 -2.2207274 -2.2206124 :EIG00011: -2.2200184 -2.2199970 -2.2199761 -2.2199761 -2.2198859 :EIG00016: -2.2198859 -2.2189913 -2.2189532 -1.4116729 -1.4116729 :EIG00021: -1.4104403 -1.4100854 -1.4100854 -1.4087972 -0.5270290 :EIG00026: -0.4353794 -0.0143194 0.0532576 0.0978524 0.0978524 :EIG00031: 0.1388476 0.1766184 0.1766184 0.2459922 0.2479065 :EIG00036: 0.2870153 0.3136083 0.3136083 0.3301007 0.4281334 :EIG00041: 0.4752659 0.5163999 0.5163999 0.6301299 0.6611496 :EIG00046: 0.7265669 0.7983172 0.7983172 0.8242866 0.9734512 :EIG00051: 1.0542281 1.1097670 1.1259869 1.1259869 1.1567132 :EIG00056: 1.1567132 1.2010003 1.2391419 1.2898191 1.4046464 :EIG00061: 1.4046464 1.4630397 1.4630397 1.4714095 1.5008061 :EIG00066: 1.5787844 1.5994041 1.6441798 1.6441798 1.7027673 :EIG00071: 1.7305916 1.8856695 1.9289757 1.9375059 1.9375059 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083876 0.136501 2.00000000 :BAN00031: 31 0.107431 0.179228 2.00000000 :BAN00032: 32 0.126281 0.179228 2.00000000 :BAN00033: 33 0.158894 0.212282 2.00000000 :BAN00034: 34 0.182673 0.247259 2.00000000 :BAN00035: 35 0.188327 0.284154 2.00000000 :BAN00036: 36 0.189547 0.287021 2.00000000 :BAN00037: 37 0.238577 0.315410 1.92236496 :BAN00038: 38 0.238577 0.315847 1.89213401 :BAN00039: 39 0.268334 0.406339 0.10470252 :BAN00040: 40 0.268531 0.429884 0.08080650 :BAN00041: 41 0.351754 0.512971 0.00000000 :BAN00042: 42 0.351754 0.516400 0.00000000 :BAN00043: 43 0.515069 0.681149 0.00000000 :BAN00044: 44 0.538880 0.751366 0.00000000 :BAN00045: 45 0.615260 0.784084 0.00000000 Energy to separate low and high energystates: -0.07258 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79271 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3387 1.2581 1.2032 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1455 0.2258 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.237474 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622310.0162 0.0096 0.5478 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6126 0.1004 0.0545 0.2122 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.741427 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490344 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983378581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492463679 Ry :2S 001: 2S -59.416036758 Ry :2PP001: 2P* -51.118314055 Ry :2P 001: 2P -50.200885675 Ry :3S 001: 3S -6.085330135 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.303 0.000 0.000 426.303 :1S 002: 1S -860.325517109 Ry :2S 002: 2S -108.457634556 Ry :2PP002: 2P* -96.814225893 Ry :2P 002: 2P -94.126936296 Ry :3S 002: 3S -13.214227153 Ry :3PP002: 3P* -9.303167889 Ry :3P 002: 3P -8.934107172 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.742 0.000 0.000 58.742 :1S 003: 1S -75.266002113 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838518 0.000000 14883.123743 14888.962261 :RTO002: 2 39.082318 0.000000 34991.585985 35030.668302 :RTO003: 3 50.244275 0.000000 823.005017 873.249292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1062750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000969 :DIS : CHARGE DISTANCE ( 0.0005952 for atom 1 spin 1) 0.0003483 :BIG check (qbig,qrms,qtot) 0.198D-03 0.285D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00391 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001346 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.0075 Expected 0.0732 Next 0.1635 All 1.0081 :INFO : Bounds 0.520D-01 0.200D+00 0.611D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.712 RED 1.007 PRED 0.073 NEXT 0.164 :INFO : DMIXM and Projections 0.520D-01 0.164D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.927D-04 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.418D-02 |PRATT|= 0.357D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.785 0.000 0.000 -117.785 partial forces :FOR003: 3.ATOM 98.060 0.000 0.000 -98.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.785 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.060000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20882 *10**21 V / m**2 V20 TOT/SRF= 0.18085 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10441 0.00000 0.00000 -0.10441 0.00000 0.00000 0.00000 -0.10441 0.00000 0.00000 -0.10441 0.00000 0.00000 0.00000 0.20882 0.00000 0.00000 0.20882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75012 *10**21 V / m**2 V20 TOT/SRF= -1.51565 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87506 0.00000 0.00000 0.87506 0.00000 0.00000 0.00000 0.87506 0.00000 0.00000 0.87506 0.00000 0.00000 0.00000 -1.75012 0.00000 0.00000 -1.75012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51117 *10**21 V / m**2 V20 TOT/SRF= -0.44269 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 -0.51117 0.00000 0.00000 -0.51117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.799 0.000 0.000 -542.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 155.719 0.000 0.000 -155.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274453E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274453E-01 :DEN : DENSITY INTEGRALS = -6269.142149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41209 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41209 -0.39356 v5,v5c,v5x -1.31614 -0.56198 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971055 -3.5971055 -3.5919022 -3.5919022 -3.5869412 :EIG00006: -3.5858066 -3.4738132 -3.4735321 -2.2206737 -2.2205587 :EIG00011: -2.2199648 -2.2199435 -2.2199164 -2.2199164 -2.2198261 :EIG00016: -2.2198261 -2.2189295 -2.2188913 -1.4116135 -1.4116135 :EIG00021: -1.4103878 -1.4100262 -1.4100262 -1.4087448 -0.5270571 :EIG00026: -0.4353818 -0.0143313 0.0531730 0.0977803 0.0977803 :EIG00031: 0.1387176 0.1765609 0.1765609 0.2459197 0.2478714 :EIG00036: 0.2868846 0.3135300 0.3135300 0.3299782 0.4281303 :EIG00041: 0.4752841 0.5163792 0.5163792 0.6300716 0.6611308 :EIG00046: 0.7265539 0.7983344 0.7983344 0.8242890 0.9734809 :EIG00051: 1.0542352 1.1097851 1.1259303 1.1259303 1.1567350 :EIG00056: 1.1567350 1.2010063 1.2391254 1.2898972 1.4046684 :EIG00061: 1.4046684 1.4630236 1.4630236 1.4714232 1.5007217 :EIG00066: 1.5787867 1.5993656 1.6442175 1.6442175 1.7027772 :EIG00071: 1.7306075 1.8856401 1.9289781 1.9375194 1.9375194 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136457 2.00000000 :BAN00031: 31 0.107361 0.179204 2.00000000 :BAN00032: 32 0.126200 0.179204 2.00000000 :BAN00033: 33 0.158826 0.212168 2.00000000 :BAN00034: 34 0.182568 0.247182 2.00000000 :BAN00035: 35 0.188231 0.284114 2.00000000 :BAN00036: 36 0.189460 0.286891 2.00000000 :BAN00037: 37 0.238497 0.315331 1.92238546 :BAN00038: 38 0.238497 0.315767 1.89219406 :BAN00039: 39 0.268241 0.406302 0.10464696 :BAN00040: 40 0.268437 0.429872 0.08077352 :BAN00041: 41 0.351671 0.512952 0.00000000 :BAN00042: 42 0.351671 0.516379 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538926 0.751357 0.00000000 :BAN00045: 45 0.615264 0.784046 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3387 1.2584 1.2033 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1462 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.251279 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741510 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1145 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489714 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984250196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8180967744 = 26.1202837017 sum_i Sigma_oo(i)*n(i)/2= 81.5830453206 *n/2= 81.5886972508 :EORB -0.701265397 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492464864 Ry :2S 001: 2S -59.416052310 Ry :2PP001: 2P* -51.118326533 Ry :2P 001: 2P -50.200898447 Ry :3S 001: 3S -6.085423589 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.296 0.000 0.000 425.296 :1S 002: 1S -860.325431947 Ry :2S 002: 2S -108.457561340 Ry :2PP002: 2P* -96.814151017 Ry :2P 002: 2P -94.126861647 Ry :3S 002: 3S -13.214166194 Ry :3PP002: 3P* -9.303107271 Ry :3P 002: 3P -8.934046843 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.518 0.000 0.000 58.518 :1S 003: 1S -75.265959734 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839462 0.000000 14883.118892 14888.958354 :RTO002: 2 39.081381 0.000000 34991.587465 35030.668846 :RTO003: 3 50.243498 0.000000 823.004961 873.248459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0000565 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.188D-04 0.252D-04 0.303D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000203 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.2284 Expected 0.1635 Next 0.9191 All 0.1623 :INFO : Bounds 0.104D+00 0.200D+00 0.109D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 0.228 PRED 0.164 NEXT 0.919 :INFO : DMIXM and Projections 0.104D+00 0.919D+00 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.506D-04 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.116D-03 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479674 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.503 0.000 0.000 -117.503 partial forces :FOR003: 3.ATOM 97.201 0.000 0.000 -97.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.503 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.201000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20959 *10**21 V / m**2 V20 TOT/SRF= 0.18151 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10479 0.00000 0.00000 -0.10479 0.00000 0.00000 0.00000 -0.10479 0.00000 0.00000 -0.10479 0.00000 0.00000 0.00000 0.20959 0.00000 0.00000 0.20959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74949 *10**21 V / m**2 V20 TOT/SRF= -1.51511 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87475 0.00000 0.00000 0.87475 0.00000 0.00000 0.00000 0.87475 0.00000 0.00000 0.87475 0.00000 0.00000 0.00000 -1.74949 0.00000 0.00000 -1.74949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51119 *10**21 V / m**2 V20 TOT/SRF= -0.44270 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51119 0.00000 0.00000 -0.51119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.132 0.000 0.000 -543.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 155.822 0.000 0.000 -155.822 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274508E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274508E-01 :DEN : DENSITY INTEGRALS = -6269.142006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41208 -0.39355 v5,v5c,v5x -1.31613 -0.56197 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970955 -3.5970955 -3.5918921 -3.5918921 -3.5869373 :EIG00006: -3.5858027 -3.4738156 -3.4735345 -2.2206797 -2.2205647 :EIG00011: -2.2199708 -2.2199495 -2.2199233 -2.2199233 -2.2198330 :EIG00016: -2.2198330 -2.2189366 -2.2188984 -1.4116158 -1.4116158 :EIG00021: -1.4103899 -1.4100285 -1.4100285 -1.4087469 -0.5270565 :EIG00026: -0.4353817 -0.0143312 0.0531776 0.0977849 0.0977849 :EIG00031: 0.1387263 0.1765643 0.1765643 0.2459250 0.2478746 :EIG00036: 0.2868945 0.3135351 0.3135351 0.3299882 0.4281310 :EIG00041: 0.4752844 0.5163822 0.5163822 0.6300758 0.6611332 :EIG00046: 0.7265564 0.7983334 0.7983334 0.8242882 0.9734824 :EIG00051: 1.0542358 1.1097850 1.1259326 1.1259326 1.1567343 :EIG00056: 1.1567343 1.2010076 1.2391276 1.2898919 1.4046681 :EIG00061: 1.4046681 1.4630252 1.4630252 1.4714255 1.5007255 :EIG00066: 1.5787868 1.5993680 1.6442164 1.6442164 1.7027789 :EIG00071: 1.7306062 1.8856421 1.9289782 1.9375183 1.9375183 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136461 2.00000000 :BAN00031: 31 0.107366 0.179204 2.00000000 :BAN00032: 32 0.126205 0.179204 2.00000000 :BAN00033: 33 0.158830 0.212175 2.00000000 :BAN00034: 34 0.182575 0.247188 2.00000000 :BAN00035: 35 0.188236 0.284118 2.00000000 :BAN00036: 36 0.189466 0.286901 2.00000000 :BAN00037: 37 0.238503 0.315336 1.92238887 :BAN00038: 38 0.238503 0.315772 1.89219478 :BAN00039: 39 0.268247 0.406306 0.10465073 :BAN00040: 40 0.268443 0.429874 0.08077638 :BAN00041: 41 0.351677 0.512955 0.00000000 :BAN00042: 42 0.351677 0.516382 0.00000000 :BAN00043: 43 0.515081 0.681191 0.00000000 :BAN00044: 44 0.538925 0.751357 0.00000000 :BAN00045: 45 0.615265 0.784049 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3389 1.2585 1.2034 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244343 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6122 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.738022 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489525 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985138718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492457012 Ry :2S 001: 2S -59.416044358 Ry :2PP001: 2P* -51.118318601 Ry :2P 001: 2P -50.200890514 Ry :3S 001: 3S -6.085415524 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.496 0.000 0.000 425.496 :1S 002: 1S -860.325445637 Ry :2S 002: 2S -108.457573265 Ry :2PP002: 2P* -96.814163271 Ry :2P 002: 2P -94.126873856 Ry :3S 002: 3S -13.214173295 Ry :3PP002: 3P* -9.303114297 Ry :3P 002: 3P -8.934053765 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.540 0.000 0.000 58.540 :1S 003: 1S -75.265960910 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838882 0.000000 14883.119740 14888.958621 :RTO002: 2 39.080198 0.000000 34991.587084 35030.667282 :RTO003: 3 50.243480 0.000000 823.004959 873.248440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479674 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001877 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0002465 for atom 1 spin 1) 0.0001535 :BIG check (qbig,qrms,qtot) 0.822D-04 0.127D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0000610 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000507 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 2.2663 Expected 0.9191 Next 0.3549 All 2.4151 :INFO : Bounds 0.520D-01 0.200D+00 0.282D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.462 RED 2.266 PRED 0.919 NEXT 0.355 :INFO : DMIXM and Projections 0.520D-01 0.355D+00 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.496D-04 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.139D-03 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.636 0.000 0.000 -117.636 partial forces :FOR003: 3.ATOM 97.282 0.000 0.000 -97.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.636 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.636000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.282000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30666E+00 :EFG001: EFG = 0.20971 *10**21 V / m**2 V20 TOT/SRF= 0.18162 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10486 0.00000 0.00000 -0.10486 0.00000 0.00000 0.00000 -0.10486 0.00000 0.00000 -0.10486 0.00000 0.00000 0.00000 0.20971 0.00000 0.00000 0.20971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74924 *10**21 V / m**2 V20 TOT/SRF= -1.51488 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87462 0.00000 0.00000 0.87462 0.00000 0.00000 0.00000 0.87462 0.00000 0.00000 0.87462 0.00000 0.00000 0.00000 -1.74924 0.00000 0.00000 -1.74924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.038 0.000 0.000 -543.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 155.836 0.000 0.000 -155.836 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901895E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274496E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274496E-01 :DEN : DENSITY INTEGRALS = -6269.141958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01853 0.41208 -0.39355 v5,v5c,v5x -1.31612 -0.56197 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970924 -3.5970924 -3.5918891 -3.5918891 -3.5869342 :EIG00006: -3.5857996 -3.4738178 -3.4735367 -2.2206815 -2.2205665 :EIG00011: -2.2199726 -2.2199513 -2.2199249 -2.2199249 -2.2198347 :EIG00016: -2.2198347 -2.2189383 -2.2189001 -1.4116182 -1.4116182 :EIG00021: -1.4103919 -1.4100308 -1.4100308 -1.4087489 -0.5270553 :EIG00026: -0.4353820 -0.0143305 0.0531808 0.0977875 0.0977875 :EIG00031: 0.1387306 0.1765663 0.1765663 0.2459277 0.2478758 :EIG00036: 0.2868984 0.3135379 0.3135379 0.3299917 0.4281308 :EIG00041: 0.4752831 0.5163822 0.5163822 0.6300774 0.6611334 :EIG00046: 0.7265559 0.7983328 0.7983328 0.8242884 0.9734803 :EIG00051: 1.0542352 1.1097839 1.1259349 1.1259349 1.1567333 :EIG00056: 1.1567333 1.2010065 1.2391274 1.2898894 1.4046668 :EIG00061: 1.4046668 1.4630253 1.4630253 1.4714238 1.5007288 :EIG00066: 1.5787867 1.5993691 1.6442148 1.6442148 1.7027776 :EIG00071: 1.7306059 1.8856430 1.9289779 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136462 2.00000000 :BAN00031: 31 0.107368 0.179206 2.00000000 :BAN00032: 32 0.126208 0.179206 2.00000000 :BAN00033: 33 0.158832 0.212179 2.00000000 :BAN00034: 34 0.182579 0.247191 2.00000000 :BAN00035: 35 0.188240 0.284119 2.00000000 :BAN00036: 36 0.189469 0.286904 2.00000000 :BAN00037: 37 0.238506 0.315339 1.92238411 :BAN00038: 38 0.238506 0.315775 1.89218851 :BAN00039: 39 0.268251 0.406306 0.10465079 :BAN00040: 40 0.268447 0.429874 0.08077658 :BAN00041: 41 0.351680 0.512955 0.00000000 :BAN00042: 42 0.351680 0.516382 0.00000000 :BAN00043: 43 0.515080 0.681189 0.00000000 :BAN00044: 44 0.538923 0.751358 0.00000000 :BAN00045: 45 0.615264 0.784050 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3389 1.2585 1.2034 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244443 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6122 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.737898 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489546 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985110898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492458811 Ry :2S 001: 2S -59.416045461 Ry :2PP001: 2P* -51.118319852 Ry :2P 001: 2P -50.200891750 Ry :3S 001: 3S -6.085412666 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.450 0.000 0.000 425.450 :1S 002: 1S -860.325446786 Ry :2S 002: 2S -108.457574272 Ry :2PP002: 2P* -96.814164274 Ry :2P 002: 2P -94.126874860 Ry :3S 002: 3S -13.214175023 Ry :3PP002: 3P* -9.303116029 Ry :3P 002: 3P -8.934055512 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.543 0.000 0.000 58.543 :1S 003: 1S -75.265962475 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838838 0.000000 14883.119773 14888.958611 :RTO002: 2 39.080239 0.000000 34991.587161 35030.667400 :RTO003: 3 50.243510 0.000000 823.004967 873.248477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0002211 for atom 1 spin 1) 0.0001385 :BIG check (qbig,qrms,qtot) 0.737D-04 0.115D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000583 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000476 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9477 Expected 0.3549 Next 0.1831 All 0.9414 :INFO : Bounds 0.552D-01 0.200D+00 0.546D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.374 RED 0.948 PRED 0.355 NEXT 0.183 :INFO : DMIXM and Projections 0.552D-01 0.183D+00 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.491D-04 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.748D-03 |PRATT|= 0.139D-03 ANGLE= 114.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479897 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.588 0.000 0.000 -117.588 partial forces :FOR003: 3.ATOM 97.293 0.000 0.000 -97.293 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.588 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.293 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.293000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30663E+00 :EFG001: EFG = 0.21222 *10**21 V / m**2 V20 TOT/SRF= 0.18379 -0.01918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 0.00000 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 0.00000 0.00000 0.00000 0.21222 0.00000 0.00000 0.21222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74835 *10**21 V / m**2 V20 TOT/SRF= -1.51412 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87418 0.00000 0.00000 0.87418 0.00000 0.00000 0.00000 0.87418 0.00000 0.00000 0.87418 0.00000 0.00000 0.00000 -1.74835 0.00000 0.00000 -1.74835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.529 0.000 0.000 -544.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.059 0.000 0.000 -156.059 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274710E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274710E-01 :DEN : DENSITY INTEGRALS = -6269.142533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41207 -0.39352 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970916 -3.5970916 -3.5918881 -3.5918881 -3.5869512 :EIG00006: -3.5858167 -3.4738130 -3.4735319 -2.2206701 -2.2205551 :EIG00011: -2.2199614 -2.2199400 -2.2199169 -2.2199169 -2.2198267 :EIG00016: -2.2198267 -2.2189310 -2.2188929 -1.4116130 -1.4116130 :EIG00021: -1.4103878 -1.4100257 -1.4100257 -1.4087448 -0.5270568 :EIG00026: -0.4353754 -0.0143344 0.0531719 0.0977824 0.0977824 :EIG00031: 0.1387220 0.1765633 0.1765633 0.2459195 0.2478717 :EIG00036: 0.2868952 0.3135309 0.3135309 0.3299905 0.4281352 :EIG00041: 0.4752931 0.5163905 0.5163905 0.6300778 0.6611374 :EIG00046: 0.7265675 0.7983346 0.7983346 0.8242862 0.9734957 :EIG00051: 1.0542398 1.1097918 1.1259277 1.1259277 1.1567391 :EIG00056: 1.1567391 1.2010183 1.2391375 1.2898924 1.4046746 :EIG00061: 1.4046746 1.4630298 1.4630298 1.4714396 1.5007179 :EIG00066: 1.5787870 1.5993697 1.6442206 1.6442206 1.7027900 :EIG00071: 1.7306046 1.8856422 1.9289809 1.9375182 1.9375182 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136467 2.00000000 :BAN00031: 31 0.107365 0.179199 2.00000000 :BAN00032: 32 0.126203 0.179199 2.00000000 :BAN00033: 33 0.158831 0.212171 2.00000000 :BAN00034: 34 0.182568 0.247181 2.00000000 :BAN00035: 35 0.188226 0.284118 2.00000000 :BAN00036: 36 0.189460 0.286901 2.00000000 :BAN00037: 37 0.238495 0.315331 1.92240332 :BAN00038: 38 0.238495 0.315768 1.89220140 :BAN00039: 39 0.268240 0.406308 0.10463357 :BAN00040: 40 0.268436 0.429877 0.08076171 :BAN00041: 41 0.351676 0.512963 0.00000000 :BAN00042: 42 0.351676 0.516390 0.00000000 :BAN00043: 43 0.515088 0.681205 0.00000000 :BAN00044: 44 0.538934 0.751357 0.00000000 :BAN00045: 45 0.615268 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238638 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739332 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985019630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492440217 Ry :2S 001: 2S -59.416029769 Ry :2PP001: 2P* -51.118303520 Ry :2P 001: 2P -50.200875483 Ry :3S 001: 3S -6.085416455 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.299 0.000 0.000 426.299 :1S 002: 1S -860.325447204 Ry :2S 002: 2S -108.457574002 Ry :2PP002: 2P* -96.814164307 Ry :2P 002: 2P -94.126874852 Ry :3S 002: 3S -13.214166301 Ry :3PP002: 3P* -9.303107186 Ry :3P 002: 3P -8.934046482 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.584 0.000 0.000 58.584 :1S 003: 1S -75.265962772 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839036 0.000000 14883.120858 14888.959894 :RTO002: 2 39.079963 0.000000 34991.585600 35030.665562 :RTO003: 3 50.243455 0.000000 823.004891 873.248345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479897 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002550 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0003413 for atom 1 spin 1) 0.0002105 :BIG check (qbig,qrms,qtot) 0.114D-03 0.175D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00429 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000667 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 1.3291 Expected 0.1831 Next 0.1375 All 1.3851 :INFO : Bounds 0.399D-01 0.200D+00 0.727D+00 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.314 RED 1.329 PRED 0.183 NEXT 0.138 :INFO : DMIXM and Projections 0.399D-01 0.138D+00 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.436D-04 ANGLE= 119.8 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.138D-03 ANGLE= 123.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.230 0.000 0.000 -118.230 partial forces :FOR003: 3.ATOM 97.475 0.000 0.000 -97.475 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.230 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.475 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.475000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30663E+00 :EFG001: EFG = 0.21289 *10**21 V / m**2 V20 TOT/SRF= 0.18437 -0.01919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10644 0.00000 0.00000 -0.10644 0.00000 0.00000 0.00000 -0.10644 0.00000 0.00000 -0.10644 0.00000 0.00000 0.00000 0.21289 0.00000 0.00000 0.21289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74794 *10**21 V / m**2 V20 TOT/SRF= -1.51376 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87397 0.00000 0.00000 0.87397 0.00000 0.00000 0.00000 0.87397 0.00000 0.00000 0.87397 0.00000 0.00000 0.00000 -1.74794 0.00000 0.00000 -1.74794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51123 *10**21 V / m**2 V20 TOT/SRF= -0.44274 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 0.25561 0.00000 0.00000 0.25561 0.00000 0.00000 0.00000 -0.51123 0.00000 0.00000 -0.51123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.704 0.000 0.000 -544.704 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.098 0.000 0.000 -156.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274722E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274722E-01 :DEN : DENSITY INTEGRALS = -6269.142833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56202 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41206 -0.39352 v5,v5c,v5x -1.31617 -0.56202 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970922 -3.5970922 -3.5918887 -3.5918887 -3.5869538 :EIG00006: -3.5858192 -3.4738133 -3.4735322 -2.2206646 -2.2205496 :EIG00011: -2.2199559 -2.2199345 -2.2199119 -2.2199119 -2.2198217 :EIG00016: -2.2198217 -2.2189262 -2.2188880 -1.4116133 -1.4116133 :EIG00021: -1.4103881 -1.4100259 -1.4100259 -1.4087451 -0.5270558 :EIG00026: -0.4353735 -0.0143347 0.0531712 0.0977822 0.0977822 :EIG00031: 0.1387208 0.1765636 0.1765636 0.2459184 0.2478709 :EIG00036: 0.2868945 0.3135303 0.3135303 0.3299898 0.4281361 :EIG00041: 0.4752942 0.5163918 0.5163918 0.6300782 0.6611376 :EIG00046: 0.7265694 0.7983347 0.7983347 0.8242863 0.9734960 :EIG00051: 1.0542400 1.1097928 1.1259275 1.1259275 1.1567398 :EIG00056: 1.1567398 1.2010198 1.2391394 1.2898930 1.4046756 :EIG00061: 1.4046756 1.4630307 1.4630307 1.4714407 1.5007172 :EIG00066: 1.5787869 1.5993705 1.6442206 1.6442206 1.7027908 :EIG00071: 1.7306043 1.8856420 1.9289815 1.9375183 1.9375183 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083811 0.136468 2.00000000 :BAN00031: 31 0.107365 0.179199 2.00000000 :BAN00032: 32 0.126202 0.179199 2.00000000 :BAN00033: 33 0.158832 0.212170 2.00000000 :BAN00034: 34 0.182566 0.247180 2.00000000 :BAN00035: 35 0.188224 0.284118 2.00000000 :BAN00036: 36 0.189459 0.286901 2.00000000 :BAN00037: 37 0.238494 0.315331 1.92240562 :BAN00038: 38 0.238494 0.315767 1.89220296 :BAN00039: 39 0.268239 0.406309 0.10463174 :BAN00040: 40 0.268435 0.429877 0.08075968 :BAN00041: 41 0.351675 0.512964 0.00000000 :BAN00042: 42 0.351675 0.516392 0.00000000 :BAN00043: 43 0.515089 0.681207 0.00000000 :BAN00044: 44 0.538935 0.751358 0.00000000 :BAN00045: 45 0.615268 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.237994 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5974 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739489 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254820 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984938206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492441049 Ry :2S 001: 2S -59.416030535 Ry :2PP001: 2P* -51.118304296 Ry :2P 001: 2P -50.200876259 Ry :3S 001: 3S -6.085417622 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.410 0.000 0.000 426.410 :1S 002: 1S -860.325438852 Ry :2S 002: 2S -108.457566489 Ry :2PP002: 2P* -96.814156640 Ry :2P 002: 2P -94.126867204 Ry :3S 002: 3S -13.214160934 Ry :3PP002: 3P* -9.303101841 Ry :3P 002: 3P -8.934041179 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.588 0.000 0.000 58.588 :1S 003: 1S -75.265963979 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839056 0.000000 14883.120542 14888.959598 :RTO002: 2 39.079894 0.000000 34991.585464 35030.665357 :RTO003: 3 50.243460 0.000000 823.004872 873.248332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073859 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0003515 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.117D-03 0.181D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00433 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000698 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 1.0419 Expected 0.1375 Next 0.1143 All 1.0445 :INFO : Bounds 0.382D-01 0.200D+00 0.875D+00 0.382D-01 :DIRM : MEMORY 8/8 RESCALE 3.258 RED 1.042 PRED 0.138 NEXT 0.114 :INFO : DMIXM and Projections 0.382D-01 0.114D+00 :DIRP : |BROYD|= 0.680D-04 |PRATT|= 0.426D-04 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.138D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479887 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.294 0.000 0.000 -118.294 partial forces :FOR003: 3.ATOM 97.510 0.000 0.000 -97.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.294 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.510000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30663E+00 :EFG001: EFG = 0.21200 *10**21 V / m**2 V20 TOT/SRF= 0.18360 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10600 0.00000 0.00000 -0.10600 0.00000 0.00000 0.00000 -0.10600 0.00000 0.00000 -0.10600 0.00000 0.00000 0.00000 0.21200 0.00000 0.00000 0.21200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74851 *10**21 V / m**2 V20 TOT/SRF= -1.51425 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87425 0.00000 0.00000 0.87425 0.00000 0.00000 0.00000 0.87425 0.00000 0.00000 0.87425 0.00000 0.00000 0.00000 -1.74851 0.00000 0.00000 -1.74851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51121 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51121 0.00000 0.00000 -0.51121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.477 0.000 0.000 -544.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.055 0.000 0.000 -156.055 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274718E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274718E-01 :DEN : DENSITY INTEGRALS = -6269.142431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41207 -0.39352 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970912 -3.5970912 -3.5918878 -3.5918878 -3.5869509 :EIG00006: -3.5858163 -3.4738136 -3.4735325 -2.2206715 -2.2205566 :EIG00011: -2.2199628 -2.2199415 -2.2199182 -2.2199182 -2.2198280 :EIG00016: -2.2198280 -2.2189323 -2.2188941 -1.4116136 -1.4116136 :EIG00021: -1.4103884 -1.4100263 -1.4100263 -1.4087454 -0.5270567 :EIG00026: -0.4353756 -0.0143342 0.0531725 0.0977826 0.0977826 :EIG00031: 0.1387227 0.1765635 0.1765635 0.2459198 0.2478718 :EIG00036: 0.2868957 0.3135312 0.3135312 0.3299911 0.4281350 :EIG00041: 0.4752930 0.5163902 0.5163902 0.6300779 0.6611374 :EIG00046: 0.7265670 0.7983344 0.7983344 0.8242863 0.9734961 :EIG00051: 1.0542399 1.1097916 1.1259280 1.1259280 1.1567389 :EIG00056: 1.1567389 1.2010179 1.2391373 1.2898915 1.4046742 :EIG00061: 1.4046742 1.4630295 1.4630295 1.4714396 1.5007185 :EIG00066: 1.5787870 1.5993697 1.6442204 1.6442204 1.7027900 :EIG00071: 1.7306045 1.8856425 1.9289807 1.9375181 1.9375181 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136467 2.00000000 :BAN00031: 31 0.107365 0.179200 2.00000000 :BAN00032: 32 0.126203 0.179200 2.00000000 :BAN00033: 33 0.158832 0.212172 2.00000000 :BAN00034: 34 0.182568 0.247182 2.00000000 :BAN00035: 35 0.188227 0.284118 2.00000000 :BAN00036: 36 0.189461 0.286902 2.00000000 :BAN00037: 37 0.238496 0.315332 1.92240283 :BAN00038: 38 0.238496 0.315768 1.89220075 :BAN00039: 39 0.268241 0.406308 0.10463431 :BAN00040: 40 0.268437 0.429876 0.08076211 :BAN00041: 41 0.351676 0.512963 0.00000000 :BAN00042: 42 0.351676 0.516390 0.00000000 :BAN00043: 43 0.515088 0.681205 0.00000000 :BAN00044: 44 0.538934 0.751357 0.00000000 :BAN00045: 45 0.615267 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238655 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739305 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985044345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492440581 Ry :2S 001: 2S -59.416030015 Ry :2PP001: 2P* -51.118303787 Ry :2P 001: 2P -50.200875748 Ry :3S 001: 3S -6.085416116 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.264 0.000 0.000 426.264 :1S 002: 1S -860.325449715 Ry :2S 002: 2S -108.457576263 Ry :2PP002: 2P* -96.814166618 Ry :2P 002: 2P -94.126877155 Ry :3S 002: 3S -13.214167727 Ry :3PP002: 3P* -9.303108602 Ry :3P 002: 3P -8.934047881 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.585 0.000 0.000 58.585 :1S 003: 1S -75.265963383 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839027 0.000000 14883.121138 14888.960166 :RTO002: 2 39.079976 0.000000 34991.585567 35030.665544 :RTO003: 3 50.243462 0.000000 823.004899 873.248361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479887 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0003379 for atom 1 spin 1) 0.0002085 :BIG check (qbig,qrms,qtot) 0.113D-03 0.173D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00429 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000659 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9477 Expected 0.1143 Next 0.1206 All 0.9453 :INFO : Bounds 0.404D-01 0.200D+00 0.829D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.204 RED 0.948 PRED 0.114 NEXT 0.121 :INFO : DMIXM and Projections 0.404D-01 0.121D+00 :DIRP : |BROYD|= 0.757D-05 |PRATT|= 0.421D-04 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.154D-04 |PRATT|= 0.138D-03 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.213 0.000 0.000 -118.213 partial forces :FOR003: 3.ATOM 97.470 0.000 0.000 -97.470 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.213 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.470 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.470000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21193 *10**21 V / m**2 V20 TOT/SRF= 0.18354 -0.01917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10596 0.00000 0.00000 -0.10596 0.00000 0.00000 0.00000 -0.10596 0.00000 0.00000 -0.10596 0.00000 0.00000 0.00000 0.21193 0.00000 0.00000 0.21193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74854 *10**21 V / m**2 V20 TOT/SRF= -1.51428 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87427 0.00000 0.00000 0.87427 0.00000 0.00000 0.00000 0.87427 0.00000 0.00000 0.87427 0.00000 0.00000 0.00000 -1.74854 0.00000 0.00000 -1.74854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51120 *10**21 V / m**2 V20 TOT/SRF= -0.44272 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 0.25560 0.00000 0.00000 0.25560 0.00000 0.00000 0.00000 -0.51120 0.00000 0.00000 -0.51120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.452 0.000 0.000 -544.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.057 0.000 0.000 -156.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274721E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274721E-01 :DEN : DENSITY INTEGRALS = -6269.142412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41206 -0.39352 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970909 -3.5970909 -3.5918875 -3.5918875 -3.5869506 :EIG00006: -3.5858161 -3.4738141 -3.4735329 -2.2206718 -2.2205568 :EIG00011: -2.2199630 -2.2199417 -2.2199184 -2.2199184 -2.2198282 :EIG00016: -2.2198282 -2.2189325 -2.2188943 -1.4116141 -1.4116141 :EIG00021: -1.4103888 -1.4100267 -1.4100267 -1.4087458 -0.5270565 :EIG00026: -0.4353756 -0.0143341 0.0531729 0.0977829 0.0977829 :EIG00031: 0.1387233 0.1765638 0.1765638 0.2459201 0.2478719 :EIG00036: 0.2868962 0.3135316 0.3135316 0.3299915 0.4281350 :EIG00041: 0.4752929 0.5163902 0.5163902 0.6300781 0.6611375 :EIG00046: 0.7265669 0.7983344 0.7983344 0.8242864 0.9734961 :EIG00051: 1.0542398 1.1097914 1.1259284 1.1259284 1.1567388 :EIG00056: 1.1567388 1.2010177 1.2391373 1.2898910 1.4046740 :EIG00061: 1.4046740 1.4630295 1.4630295 1.4714396 1.5007190 :EIG00066: 1.5787870 1.5993698 1.6442203 1.6442203 1.7027900 :EIG00071: 1.7306045 1.8856427 1.9289806 1.9375181 1.9375181 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083812 0.136467 2.00000000 :BAN00031: 31 0.107365 0.179200 2.00000000 :BAN00032: 32 0.126203 0.179200 2.00000000 :BAN00033: 33 0.158832 0.212172 2.00000000 :BAN00034: 34 0.182569 0.247182 2.00000000 :BAN00035: 35 0.188227 0.284118 2.00000000 :BAN00036: 36 0.189461 0.286902 2.00000000 :BAN00037: 37 0.238496 0.315332 1.92240254 :BAN00038: 38 0.238496 0.315768 1.89220035 :BAN00039: 39 0.268241 0.406308 0.10463477 :BAN00040: 40 0.268437 0.429876 0.08076234 :BAN00041: 41 0.351676 0.512963 0.00000000 :BAN00042: 42 0.351676 0.516390 0.00000000 :BAN00043: 43 0.515088 0.681205 0.00000000 :BAN00044: 44 0.538934 0.751357 0.00000000 :BAN00045: 45 0.615267 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238654 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739306 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489511 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985044934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492441037 Ry :2S 001: 2S -59.416030346 Ry :2PP001: 2P* -51.118304143 Ry :2P 001: 2P -50.200876101 Ry :3S 001: 3S -6.085415866 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.249 0.000 0.000 426.249 :1S 002: 1S -860.325449981 Ry :2S 002: 2S -108.457576513 Ry :2PP002: 2P* -96.814166870 Ry :2P 002: 2P -94.126877407 Ry :3S 002: 3S -13.214167947 Ry :3PP002: 3P* -9.303108821 Ry :3P 002: 3P -8.934048099 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.586 0.000 0.000 58.586 :1S 003: 1S -75.265963892 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839022 0.000000 14883.121234 14888.960256 :RTO002: 2 39.079980 0.000000 34991.585548 35030.665528 :RTO003: 3 50.243469 0.000000 823.004902 873.248371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0003351 for atom 1 spin 1) 0.0002069 :BIG check (qbig,qrms,qtot) 0.112D-03 0.172D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00428 DISTAN 0.0000716 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000655 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9934 Expected 0.1206 Next 0.0899 All 0.9932 :INFO : Bounds 0.407D-01 0.200D+00 0.111D+01 0.407D-01 :DIRM : MEMORY 8/8 RESCALE 3.154 RED 0.993 PRED 0.121 NEXT 0.090 :INFO : DMIXM and Projections 0.407D-01 0.899D-01 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.415D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.138D-03 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.203 0.000 0.000 -118.203 partial forces :FOR003: 3.ATOM 97.471 0.000 0.000 -97.471 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.203 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.471 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.471000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21122 *10**21 V / m**2 V20 TOT/SRF= 0.18293 -0.01918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10561 0.00000 0.00000 -0.10561 0.00000 0.00000 0.00000 -0.10561 0.00000 0.00000 -0.10561 0.00000 0.00000 0.00000 0.21122 0.00000 0.00000 0.21122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74870 *10**21 V / m**2 V20 TOT/SRF= -1.51442 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87435 0.00000 0.00000 0.87435 0.00000 0.00000 0.00000 0.87435 0.00000 0.00000 0.87435 0.00000 0.00000 0.00000 -1.74870 0.00000 0.00000 -1.74870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51118 *10**21 V / m**2 V20 TOT/SRF= -0.44269 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 0.25559 0.00000 0.00000 0.25559 0.00000 0.00000 0.00000 -0.51118 0.00000 0.00000 -0.51118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.498 0.000 0.000 -544.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.126 0.000 0.000 -156.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274764E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274764E-01 :DEN : DENSITY INTEGRALS = -6269.142972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41206 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41206 -0.39352 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970902 -3.5970902 -3.5918867 -3.5918867 -3.5869506 :EIG00006: -3.5858161 -3.4738166 -3.4735355 -2.2206631 -2.2205482 :EIG00011: -2.2199544 -2.2199330 -2.2199102 -2.2199102 -2.2198200 :EIG00016: -2.2198200 -2.2189244 -2.2188862 -1.4116166 -1.4116166 :EIG00021: -1.4103914 -1.4100292 -1.4100292 -1.4087484 -0.5270534 :EIG00026: -0.4353720 -0.0143336 0.0531739 0.0977851 0.0977851 :EIG00031: 0.1387243 0.1765663 0.1765663 0.2459214 0.2478725 :EIG00036: 0.2868969 0.3135330 0.3135330 0.3299925 0.4281362 :EIG00041: 0.4752947 0.5163927 0.5163927 0.6300797 0.6611394 :EIG00046: 0.7265697 0.7983342 0.7983342 0.8242875 0.9734983 :EIG00051: 1.0542402 1.1097926 1.1259300 1.1259300 1.1567395 :EIG00056: 1.1567395 1.2010195 1.2391403 1.2898890 1.4046746 :EIG00061: 1.4046746 1.4630309 1.4630309 1.4714420 1.5007211 :EIG00066: 1.5787868 1.5993721 1.6442198 1.6442198 1.7027920 :EIG00071: 1.7306043 1.8856438 1.9289813 1.9375182 1.9375182 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083814 0.136470 2.00000000 :BAN00031: 31 0.107367 0.179201 2.00000000 :BAN00032: 32 0.126205 0.179201 2.00000000 :BAN00033: 33 0.158834 0.212173 2.00000000 :BAN00034: 34 0.182570 0.247183 2.00000000 :BAN00035: 35 0.188228 0.284119 2.00000000 :BAN00036: 36 0.189462 0.286903 2.00000000 :BAN00037: 37 0.238497 0.315334 1.92240307 :BAN00038: 38 0.238497 0.315770 1.89220019 :BAN00039: 39 0.268242 0.406310 0.10463446 :BAN00040: 40 0.268438 0.429877 0.08076228 :BAN00041: 41 0.351677 0.512965 0.00000000 :BAN00042: 42 0.351677 0.516393 0.00000000 :BAN00043: 43 0.515090 0.681207 0.00000000 :BAN00044: 44 0.538934 0.751359 0.00000000 :BAN00045: 45 0.615268 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238452 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739452 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489520 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984862964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492443035 Ry :2S 001: 2S -59.416031514 Ry :2PP001: 2P* -51.118305454 Ry :2P 001: 2P -50.200877400 Ry :3S 001: 3S -6.085415423 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.276 0.000 0.000 426.276 :1S 002: 1S -860.325434622 Ry :2S 002: 2S -108.457563096 Ry :2PP002: 2P* -96.814153091 Ry :2P 002: 2P -94.126863676 Ry :3S 002: 3S -13.214159267 Ry :3PP002: 3P* -9.303100176 Ry :3P 002: 3P -8.934039539 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.597 0.000 0.000 58.597 :1S 003: 1S -75.265967726 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839024 0.000000 14883.121299 14888.960324 :RTO002: 2 39.079880 0.000000 34991.584964 35030.664844 :RTO003: 3 50.243506 0.000000 823.004888 873.248394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0003394 for atom 1 spin 1) 0.0002118 :BIG check (qbig,qrms,qtot) 0.113D-03 0.176D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00435 DISTAN 0.0000739 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000673 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0308 Expected 0.0899 Next 0.0720 All 1.0293 :INFO : Bounds 0.395D-01 0.200D+00 0.139D+01 0.395D-01 :DIRM : MEMORY 8/8 RESCALE 3.106 RED 1.031 PRED 0.090 NEXT 0.072 :INFO : DMIXM and Projections 0.395D-01 0.720D-01 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.410D-04 ANGLE= 102.7 DEGREES :DIRB : |BROYD|= 0.764D-04 |PRATT|= 0.137D-03 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.222 0.000 0.000 -118.222 partial forces :FOR003: 3.ATOM 97.529 0.000 0.000 -97.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.222 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.222000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.529000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21054 *10**21 V / m**2 V20 TOT/SRF= 0.18233 -0.01919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10527 0.00000 0.00000 -0.10527 0.00000 0.00000 0.00000 -0.10527 0.00000 0.00000 -0.10527 0.00000 0.00000 0.00000 0.21054 0.00000 0.00000 0.21054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74862 *10**21 V / m**2 V20 TOT/SRF= -1.51435 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87431 0.00000 0.00000 0.87431 0.00000 0.00000 0.00000 0.87431 0.00000 0.00000 0.87431 0.00000 0.00000 0.00000 -1.74862 0.00000 0.00000 -1.74862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51116 *10**21 V / m**2 V20 TOT/SRF= -0.44268 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 -0.51116 0.00000 0.00000 -0.51116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.599 0.000 0.000 -544.599 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.187 0.000 0.000 -156.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901201E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274782E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274782E-01 :DEN : DENSITY INTEGRALS = -6269.143223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41205 -0.39351 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63650 -0.60168 v5,v5c,v5x 0.03482 0.63650 -0.60168 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970873 -3.5970873 -3.5918838 -3.5918838 -3.5869478 :EIG00006: -3.5858132 -3.4738170 -3.4735359 -2.2206615 -2.2205465 :EIG00011: -2.2199527 -2.2199314 -2.2199090 -2.2199090 -2.2198187 :EIG00016: -2.2198187 -2.2189232 -2.2188850 -1.4116170 -1.4116170 :EIG00021: -1.4103917 -1.4100296 -1.4100296 -1.4087487 -0.5270522 :EIG00026: -0.4353709 -0.0143333 0.0531753 0.0977876 0.0977876 :EIG00031: 0.1387269 0.1765685 0.1765685 0.2459244 0.2478745 :EIG00036: 0.2868995 0.3135355 0.3135355 0.3299954 0.4281367 :EIG00041: 0.4752954 0.5163946 0.5163946 0.6300815 0.6611411 :EIG00046: 0.7265718 0.7983339 0.7983339 0.8242880 0.9734993 :EIG00051: 1.0542405 1.1097929 1.1259315 1.1259315 1.1567397 :EIG00056: 1.1567397 1.2010205 1.2391420 1.2898869 1.4046748 :EIG00061: 1.4046748 1.4630322 1.4630322 1.4714435 1.5007232 :EIG00066: 1.5787869 1.5993740 1.6442194 1.6442194 1.7027932 :EIG00071: 1.7306039 1.8856449 1.9289817 1.9375181 1.9375181 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083815 0.136472 2.00000000 :BAN00031: 31 0.107370 0.179201 2.00000000 :BAN00032: 32 0.126208 0.179201 2.00000000 :BAN00033: 33 0.158836 0.212176 2.00000000 :BAN00034: 34 0.182573 0.247186 2.00000000 :BAN00035: 35 0.188231 0.284122 2.00000000 :BAN00036: 36 0.189465 0.286905 2.00000000 :BAN00037: 37 0.238499 0.315336 1.92240237 :BAN00038: 38 0.238499 0.315772 1.89219911 :BAN00039: 39 0.268245 0.406311 0.10463468 :BAN00040: 40 0.268441 0.429878 0.08076384 :BAN00041: 41 0.351680 0.512967 0.00000000 :BAN00042: 42 0.351680 0.516395 0.00000000 :BAN00043: 43 0.515091 0.681207 0.00000000 :BAN00044: 44 0.538934 0.751359 0.00000000 :BAN00045: 45 0.615268 0.784055 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238476 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739581 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489532 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984750613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492441771 Ry :2S 001: 2S -59.416029732 Ry :2PP001: 2P* -51.118303767 Ry :2P 001: 2P -50.200875705 Ry :3S 001: 3S -6.085412558 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.340 0.000 0.000 426.340 :1S 002: 1S -860.325430546 Ry :2S 002: 2S -108.457559653 Ry :2PP002: 2P* -96.814149515 Ry :2P 002: 2P -94.126860117 Ry :3S 002: 3S -13.214157841 Ry :3PP002: 3P* -9.303098751 Ry :3P 002: 3P -8.934038145 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.607 0.000 0.000 58.607 :1S 003: 1S -75.265967117 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839012 0.000000 14883.121164 14888.960176 :RTO002: 2 39.079879 0.000000 34991.584545 35030.664424 :RTO003: 3 50.243510 0.000000 823.004871 873.248381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000302 :DIS : CHARGE DISTANCE ( 0.0003333 for atom 1 spin 1) 0.0002072 :BIG check (qbig,qrms,qtot) 0.111D-03 0.173D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00439 DISTAN 0.0000740 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000667 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9959 Expected 0.0720 Next 0.0679 All 0.9911 :INFO : Bounds 0.399D-01 0.200D+00 0.147D+01 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.058 RED 0.996 PRED 0.072 NEXT 0.068 :INFO : DMIXM and Projections 0.399D-01 0.679D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.408D-04 ANGLE= 96.3 DEGREES :DIRB : |BROYD|= 0.611D-04 |PRATT|= 0.137D-03 ANGLE= 74.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479859 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.259 0.000 0.000 -118.259 partial forces :FOR003: 3.ATOM 97.580 0.000 0.000 -97.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.259 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.580000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.20971 *10**21 V / m**2 V20 TOT/SRF= 0.18162 -0.01920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10486 0.00000 0.00000 -0.10486 0.00000 0.00000 0.00000 -0.10486 0.00000 0.00000 -0.10486 0.00000 0.00000 0.00000 0.20971 0.00000 0.00000 0.20971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74846 *10**21 V / m**2 V20 TOT/SRF= -1.51421 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87423 0.00000 0.00000 0.87423 0.00000 0.00000 0.00000 0.87423 0.00000 0.00000 0.87423 0.00000 0.00000 0.00000 -1.74846 0.00000 0.00000 -1.74846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51116 *10**21 V / m**2 V20 TOT/SRF= -0.44268 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 -0.51116 0.00000 0.00000 -0.51116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.728 0.000 0.000 -544.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.217 0.000 0.000 -156.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274776E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274776E-01 :DEN : DENSITY INTEGRALS = -6269.143027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41205 -0.56201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01854 0.41205 -0.39351 v5,v5c,v5x -1.31616 -0.56201 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970878 -3.5970878 -3.5918843 -3.5918843 -3.5869472 :EIG00006: -3.5858126 -3.4738139 -3.4735328 -2.2206651 -2.2205502 :EIG00011: -2.2199564 -2.2199350 -2.2199128 -2.2199128 -2.2198226 :EIG00016: -2.2198226 -2.2189272 -2.2188890 -1.4116138 -1.4116138 :EIG00021: -1.4103886 -1.4100265 -1.4100265 -1.4087456 -0.5270534 :EIG00026: -0.4353721 -0.0143337 0.0531744 0.0977874 0.0977874 :EIG00031: 0.1387262 0.1765680 0.1765680 0.2459250 0.2478750 :EIG00036: 0.2868987 0.3135354 0.3135354 0.3299947 0.4281362 :EIG00041: 0.4752956 0.5163945 0.5163945 0.6300814 0.6611416 :EIG00046: 0.7265727 0.7983340 0.7983340 0.8242877 0.9735002 :EIG00051: 1.0542409 1.1097929 1.1259313 1.1259313 1.1567397 :EIG00056: 1.1567397 1.2010209 1.2391422 1.2898868 1.4046750 :EIG00061: 1.4046750 1.4630328 1.4630328 1.4714446 1.5007233 :EIG00066: 1.5787869 1.5993747 1.6442203 1.6442203 1.7027938 :EIG00071: 1.7306039 1.8856454 1.9289819 1.9375179 1.9375179 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083814 0.136471 2.00000000 :BAN00031: 31 0.107369 0.179200 2.00000000 :BAN00032: 32 0.126207 0.179200 2.00000000 :BAN00033: 33 0.158836 0.212176 2.00000000 :BAN00034: 34 0.182572 0.247187 2.00000000 :BAN00035: 35 0.188231 0.284122 2.00000000 :BAN00036: 36 0.189465 0.286905 2.00000000 :BAN00037: 37 0.238499 0.315336 1.92240201 :BAN00038: 38 0.238499 0.315772 1.89219934 :BAN00039: 39 0.268245 0.406311 0.10463402 :BAN00040: 40 0.268441 0.429877 0.08076463 :BAN00041: 41 0.351679 0.512967 0.00000000 :BAN00042: 42 0.351679 0.516394 0.00000000 :BAN00043: 43 0.515091 0.681208 0.00000000 :BAN00044: 44 0.538935 0.751359 0.00000000 :BAN00045: 45 0.615269 0.784055 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3390 1.2585 1.2034 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.238785 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6121 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.739652 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489531 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984790418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492443130 Ry :2S 001: 2S -59.416030728 Ry :2PP001: 2P* -51.118304833 Ry :2P 001: 2P -50.200876767 Ry :3S 001: 3S -6.085412681 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.421 0.000 0.000 426.421 :1S 002: 1S -860.325435421 Ry :2S 002: 2S -108.457564121 Ry :2PP002: 2P* -96.814154040 Ry :2P 002: 2P -94.126864635 Ry :3S 002: 3S -13.214161848 Ry :3PP002: 3P* -9.303102730 Ry :3P 002: 3P -8.934042109 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.610 0.000 0.000 58.610 :1S 003: 1S -75.265961639 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839010 0.000000 14883.120757 14888.959767 :RTO002: 2 39.079938 0.000000 34991.584291 35030.664229 :RTO003: 3 50.243463 0.000000 823.004848 873.248311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1073540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479859 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0003320 for atom 1 spin 1) 0.0002044 :BIG check (qbig,qrms,qtot) 0.111D-03 0.170D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00441 DISTAN 0.0000739 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000660 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9944 Expected 0.0679 Next 0.3305 All 0.9906 :INFO : Bounds 0.402D-01 0.200D+00 0.303D+00 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.114 RED 0.994 PRED 0.068 NEXT 0.330 :INFO : DMIXM and Projections 0.402D-01 0.330D+00 :DIRP : |BROYD|= 0.611D-03 |PRATT|= 0.419D-04 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.137D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.307 0.000 0.000 -118.307 partial forces :FOR003: 3.ATOM 97.607 0.000 0.000 -97.607 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.307 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.607 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.307000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.607000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20076 *10**21 V / m**2 V20 TOT/SRF= 0.17386 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10038 0.00000 0.00000 -0.10038 0.00000 0.00000 0.00000 -0.10038 0.00000 0.00000 -0.10038 0.00000 0.00000 0.00000 0.20076 0.00000 0.00000 0.20076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.75138 *10**21 V / m**2 V20 TOT/SRF= -1.51674 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87569 0.00000 0.00000 0.87569 0.00000 0.00000 0.00000 0.87569 0.00000 0.00000 0.87569 0.00000 0.00000 0.00000 -1.75138 0.00000 0.00000 -1.75138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.819 0.000 0.000 -541.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.060 0.000 0.000 -156.060 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898547E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898547E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274716E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274716E-01 :DEN : DENSITY INTEGRALS = -6269.139099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41201 -0.39352 v5,v5c,v5x -1.31604 -0.56185 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970702 -3.5970702 -3.5918670 -3.5918670 -3.5869130 :EIG00006: -3.5857785 -3.4738392 -3.4735581 -2.2207249 -2.2206100 :EIG00011: -2.2200156 -2.2199943 -2.2199663 -2.2199663 -2.2198761 :EIG00016: -2.2198761 -2.2189790 -2.2189408 -1.4116400 -1.4116400 :EIG00021: -1.4104116 -1.4100526 -1.4100526 -1.4087685 -0.5270457 :EIG00026: -0.4353871 -0.0143232 0.0532096 0.0978085 0.0978085 :EIG00031: 0.1387706 0.1765831 0.1765831 0.2459489 0.2478850 :EIG00036: 0.2869286 0.3135610 0.3135610 0.3300219 0.4281249 :EIG00041: 0.4752769 0.5163779 0.5163779 0.6300909 0.6611415 :EIG00046: 0.7265497 0.7983262 0.7983262 0.8242920 0.9734872 :EIG00051: 1.0542352 1.1097739 1.1259581 1.1259581 1.1567243 :EIG00056: 1.1567243 1.2009952 1.2391257 1.2898496 1.4046508 :EIG00061: 1.4046508 1.4630246 1.4630246 1.4714235 1.5007674 :EIG00066: 1.5787840 1.5993810 1.6442052 1.6442052 1.7027780 :EIG00071: 1.7306029 1.8856605 1.9289741 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083840 0.136468 2.00000000 :BAN00031: 31 0.107388 0.179218 2.00000000 :BAN00032: 32 0.126233 0.179218 2.00000000 :BAN00033: 33 0.158848 0.212213 2.00000000 :BAN00034: 34 0.182613 0.247213 2.00000000 :BAN00035: 35 0.188276 0.284126 2.00000000 :BAN00036: 36 0.189496 0.286935 2.00000000 :BAN00037: 37 0.238531 0.315362 1.92236033 :BAN00038: 38 0.238531 0.315799 1.89215627 :BAN00039: 39 0.268277 0.406311 0.10468117 :BAN00040: 40 0.268473 0.429871 0.08079608 :BAN00041: 41 0.351703 0.512950 0.00000000 :BAN00042: 42 0.351703 0.516378 0.00000000 :BAN00043: 43 0.515075 0.681174 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3389 1.2585 1.2034 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3868 0.0991 6.1463 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245121 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6123 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.737165 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489802 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985523292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8255486958 = 26.1210717926 sum_i Sigma_oo(i)*n(i)/2= 81.5880459248 *n/2= 81.5645235561 :EORB -0.696616516772 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492494532 Ry :2S 001: 2S -59.416071297 Ry :2PP001: 2P* -51.118347627 Ry :2P 001: 2P -50.200919336 Ry :3S 001: 3S -6.085393510 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 424.686 0.000 0.000 424.686 :1S 002: 1S -860.325507312 Ry :2S 002: 2S -108.457629632 Ry :2PP002: 2P* -96.814220461 Ry :2P 002: 2P -94.126930933 Ry :3S 002: 3S -13.214219105 Ry :3PP002: 3P* -9.303159839 Ry :3P 002: 3P -8.934099040 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.624 0.000 0.000 58.624 :1S 003: 1S -75.265976285 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838389 0.000000 14883.126230 14888.964619 :RTO002: 2 39.080807 0.000000 34991.584655 35030.665462 :RTO003: 3 50.243778 0.000000 823.005108 873.248886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070085 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000271 for atom 2 spin 1) 0.0000170 :BIG check (qbig,qrms,qtot) 0.902D-05 0.139D-04 0.170D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000423 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000180 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.4479 Expected 0.3305 Next 0.9933 All 0.3097 :INFO : Bounds 0.805D-01 0.200D+00 0.101D+00 0.805D-01 :DIRM : MEMORY 8/8 RESCALE 2.955 RED 0.448 PRED 0.330 NEXT 0.993 :INFO : DMIXM and Projections 0.805D-01 0.993D+00 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.454D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.847D-04 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478948 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.133 0.000 0.000 -117.133 partial forces :FOR003: 3.ATOM 97.436 0.000 0.000 -97.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.436000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20135 *10**21 V / m**2 V20 TOT/SRF= 0.17437 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10067 0.00000 0.00000 -0.10067 0.00000 0.00000 0.00000 -0.10067 0.00000 0.00000 -0.10067 0.00000 0.00000 0.00000 0.20135 0.00000 0.00000 0.20135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75064 *10**21 V / m**2 V20 TOT/SRF= -1.51610 -0.00951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87532 0.00000 0.00000 0.87532 0.00000 0.00000 0.00000 0.87532 0.00000 0.00000 0.87532 0.00000 0.00000 0.00000 -1.75064 0.00000 0.00000 -1.75064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.103 0.000 0.000 -542.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.135 0.000 0.000 -156.135 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274742E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274742E-01 :DEN : DENSITY INTEGRALS = -6269.139039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39352 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970685 -3.5970685 -3.5918654 -3.5918654 -3.5869158 :EIG00006: -3.5857813 -3.4738403 -3.4735592 -2.2207251 -2.2206101 :EIG00011: -2.2200157 -2.2199944 -2.2199671 -2.2199671 -2.2198768 :EIG00016: -2.2198768 -2.2189799 -2.2189417 -1.4116412 -1.4116412 :EIG00021: -1.4104127 -1.4100537 -1.4100537 -1.4087696 -0.5270451 :EIG00026: -0.4353867 -0.0143230 0.0532112 0.0978089 0.0978089 :EIG00031: 0.1387733 0.1765837 0.1765837 0.2459481 0.2478839 :EIG00036: 0.2869309 0.3135615 0.3135615 0.3300244 0.4281252 :EIG00041: 0.4752774 0.5163781 0.5163781 0.6300922 0.6611419 :EIG00046: 0.7265505 0.7983262 0.7983262 0.8242915 0.9734876 :EIG00051: 1.0542355 1.1097741 1.1259594 1.1259594 1.1567244 :EIG00056: 1.1567244 1.2009959 1.2391271 1.2898474 1.4046506 :EIG00061: 1.4046506 1.4630255 1.4630255 1.4714238 1.5007694 :EIG00066: 1.5787839 1.5993821 1.6442047 1.6442047 1.7027786 :EIG00071: 1.7306023 1.8856618 1.9289742 1.9375137 1.9375137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136469 2.00000000 :BAN00031: 31 0.107388 0.179218 2.00000000 :BAN00032: 32 0.126234 0.179218 2.00000000 :BAN00033: 33 0.158849 0.212215 2.00000000 :BAN00034: 34 0.182614 0.247212 2.00000000 :BAN00035: 35 0.188277 0.284125 2.00000000 :BAN00036: 36 0.189497 0.286937 2.00000000 :BAN00037: 37 0.238530 0.315363 1.92236135 :BAN00038: 38 0.238530 0.315799 1.89215441 :BAN00039: 39 0.268277 0.406311 0.10468140 :BAN00040: 40 0.268473 0.429871 0.08079377 :BAN00041: 41 0.351704 0.512950 0.00000000 :BAN00042: 42 0.351704 0.516378 0.00000000 :BAN00043: 43 0.515075 0.681174 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784062 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.225904 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731600 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489944 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985312403 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492496101 Ry :2S 001: 2S -59.416073089 Ry :2PP001: 2P* -51.118349430 Ry :2P 001: 2P -50.200921138 Ry :3S 001: 3S -6.085393459 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 424.864 0.000 0.000 424.864 :1S 002: 1S -860.325507485 Ry :2S 002: 2S -108.457629876 Ry :2PP002: 2P* -96.814220683 Ry :2P 002: 2P -94.126931157 Ry :3S 002: 3S -13.214219698 Ry :3PP002: 3P* -9.303160421 Ry :3P 002: 3P -8.934099623 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265977835 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839037 0.000000 14883.126408 14888.965446 :RTO002: 2 39.080532 0.000000 34991.584407 35030.664939 :RTO003: 3 50.243772 0.000000 823.005088 873.248860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479079 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0001369 for atom 1 spin 1) 0.0000597 :BIG check (qbig,qrms,qtot) 0.456D-04 0.573D-04 0.597D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00399 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000518 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 2.2346 Expected 0.9933 Next 0.3927 All 2.5230 :INFO : Bounds 0.402D-01 0.200D+00 0.255D+00 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 2.975 RED 2.235 PRED 0.993 NEXT 0.393 :INFO : DMIXM and Projections 0.402D-01 0.393D+00 :DIRP : |BROYD|= 0.319D-04 |PRATT|= 0.300D-04 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.740D-04 |PRATT|= 0.107D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.239 0.000 0.000 -117.239 partial forces :FOR003: 3.ATOM 97.496 0.000 0.000 -97.496 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.239 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.496 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.239000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.496000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20084 *10**21 V / m**2 V20 TOT/SRF= 0.17393 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10042 0.00000 0.00000 -0.10042 0.00000 0.00000 0.00000 -0.10042 0.00000 0.00000 -0.10042 0.00000 0.00000 0.00000 0.20084 0.00000 0.00000 0.20084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75106 *10**21 V / m**2 V20 TOT/SRF= -1.51646 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87553 0.00000 0.00000 0.87553 0.00000 0.00000 0.00000 0.87553 0.00000 0.00000 0.87553 0.00000 0.00000 0.00000 -1.75106 0.00000 0.00000 -1.75106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.912 0.000 0.000 -541.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.100 0.000 0.000 -156.100 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898663E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898663E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274719E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274719E-01 :DEN : DENSITY INTEGRALS = -6269.139200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39352 v5,v5c,v5x -1.31603 -0.56185 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970684 -3.5970684 -3.5918652 -3.5918652 -3.5869125 :EIG00006: -3.5857780 -3.4738399 -3.4735588 -2.2207242 -2.2206092 :EIG00011: -2.2200148 -2.2199935 -2.2199658 -2.2199658 -2.2198756 :EIG00016: -2.2198756 -2.2189786 -2.2189404 -1.4116407 -1.4116407 :EIG00021: -1.4104123 -1.4100533 -1.4100533 -1.4087692 -0.5270449 :EIG00026: -0.4353867 -0.0143228 0.0532111 0.0978097 0.0978097 :EIG00031: 0.1387729 0.1765842 0.1765842 0.2459499 0.2478854 :EIG00036: 0.2869307 0.3135623 0.3135623 0.3300240 0.4281252 :EIG00041: 0.4752769 0.5163784 0.5163784 0.6300920 0.6611420 :EIG00046: 0.7265502 0.7983261 0.7983261 0.8242921 0.9734868 :EIG00051: 1.0542352 1.1097739 1.1259593 1.1259593 1.1567243 :EIG00056: 1.1567243 1.2009954 1.2391264 1.2898484 1.4046507 :EIG00061: 1.4046507 1.4630252 1.4630252 1.4714233 1.5007692 :EIG00066: 1.5787841 1.5993819 1.6442047 1.6442047 1.7027780 :EIG00071: 1.7306027 1.8856612 1.9289742 1.9375138 1.9375138 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136469 2.00000000 :BAN00031: 31 0.107389 0.179218 2.00000000 :BAN00032: 32 0.126234 0.179218 2.00000000 :BAN00033: 33 0.158849 0.212215 2.00000000 :BAN00034: 34 0.182615 0.247214 2.00000000 :BAN00035: 35 0.188277 0.284126 2.00000000 :BAN00036: 36 0.189498 0.286937 2.00000000 :BAN00037: 37 0.238532 0.315364 1.92236166 :BAN00038: 38 0.238532 0.315800 1.89215710 :BAN00039: 39 0.268278 0.406311 0.10468387 :BAN00040: 40 0.268475 0.429871 0.08079737 :BAN00041: 41 0.351705 0.512950 0.00000000 :BAN00042: 42 0.351705 0.516378 0.00000000 :BAN00043: 43 0.515075 0.681174 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784062 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2584 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.226851 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731487 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489943 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985258057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492494773 Ry :2S 001: 2S -59.416071439 Ry :2PP001: 2P* -51.118347812 Ry :2P 001: 2P -50.200919518 Ry :3S 001: 3S -6.085392225 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 424.750 0.000 0.000 424.750 :1S 002: 1S -860.325504819 Ry :2S 002: 2S -108.457627521 Ry :2PP002: 2P* -96.814218263 Ry :2P 002: 2P -94.126928747 Ry :3S 002: 3S -13.214218476 Ry :3PP002: 3P* -9.303159217 Ry :3P 002: 3P -8.934098444 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.631 0.000 0.000 58.631 :1S 003: 1S -75.265976777 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839037 0.000000 14883.126084 14888.965122 :RTO002: 2 39.080532 0.000000 34991.584521 35030.665053 :RTO003: 3 50.243766 0.000000 823.005095 873.248861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000264 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0001452 for atom 1 spin 1) 0.0000627 :BIG check (qbig,qrms,qtot) 0.484D-04 0.606D-04 0.627D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00397 DISTAN 0.0000560 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000532 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.0179 Expected 0.3927 Next 0.3181 All 1.0251 :INFO : Bounds 0.393D-01 0.200D+00 0.314D+00 0.393D-01 :DIRM : MEMORY 8/8 RESCALE 2.981 RED 1.018 PRED 0.393 NEXT 0.318 :INFO : DMIXM and Projections 0.393D-01 0.318D+00 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.296D-04 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.322D-03 |PRATT|= 0.107D-03 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.162 0.000 0.000 -117.162 partial forces :FOR003: 3.ATOM 97.469 0.000 0.000 -97.469 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.162 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.469 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.469000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20146 *10**21 V / m**2 V20 TOT/SRF= 0.17447 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10073 0.00000 0.00000 -0.10073 0.00000 0.00000 0.00000 -0.10073 0.00000 0.00000 -0.10073 0.00000 0.00000 0.00000 0.20146 0.00000 0.00000 0.20146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74933 *10**21 V / m**2 V20 TOT/SRF= -1.51496 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87466 0.00000 0.00000 0.87466 0.00000 0.00000 0.00000 0.87466 0.00000 0.00000 0.87466 0.00000 0.00000 0.00000 -1.74933 0.00000 0.00000 -1.74933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.795 0.000 0.000 -542.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.306 0.000 0.000 -156.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177963E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177963E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274823E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274823E-01 :DEN : DENSITY INTEGRALS = -6269.138631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60170 v5,v5c,v5x 0.03481 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970652 -3.5970652 -3.5918620 -3.5918620 -3.5869207 :EIG00006: -3.5857862 -3.4738402 -3.4735591 -2.2207303 -2.2206153 :EIG00011: -2.2200208 -2.2199994 -2.2199736 -2.2199736 -2.2198834 :EIG00016: -2.2198834 -2.2189869 -2.2189487 -1.4116411 -1.4116411 :EIG00021: -1.4104125 -1.4100536 -1.4100536 -1.4087694 -0.5270453 :EIG00026: -0.4353870 -0.0143232 0.0532131 0.0978095 0.0978095 :EIG00031: 0.1387776 0.1765843 0.1765843 0.2459472 0.2478824 :EIG00036: 0.2869349 0.3135622 0.3135622 0.3300290 0.4281252 :EIG00041: 0.4752791 0.5163790 0.5163790 0.6300945 0.6611438 :EIG00046: 0.7265531 0.7983260 0.7983260 0.8242902 0.9734916 :EIG00051: 1.0542370 1.1097748 1.1259612 1.1259612 1.1567247 :EIG00056: 1.1567247 1.2009979 1.2391303 1.2898421 1.4046504 :EIG00061: 1.4046504 1.4630276 1.4630276 1.4714274 1.5007728 :EIG00066: 1.5787835 1.5993845 1.6442048 1.6442048 1.7027817 :EIG00071: 1.7306010 1.8856649 1.9289747 1.9375131 1.9375131 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136472 2.00000000 :BAN00031: 31 0.107389 0.179218 2.00000000 :BAN00032: 32 0.126235 0.179218 2.00000000 :BAN00033: 33 0.158850 0.212217 2.00000000 :BAN00034: 34 0.182616 0.247211 2.00000000 :BAN00035: 35 0.188278 0.284125 2.00000000 :BAN00036: 36 0.189497 0.286941 2.00000000 :BAN00037: 37 0.238530 0.315364 1.92236436 :BAN00038: 38 0.238530 0.315800 1.89215254 :BAN00039: 39 0.268276 0.406311 0.10468113 :BAN00040: 40 0.268472 0.429871 0.08079032 :BAN00041: 41 0.351706 0.512951 0.00000000 :BAN00042: 42 0.351706 0.516379 0.00000000 :BAN00043: 43 0.515077 0.681176 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615256 0.784064 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.223469 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732020 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489969 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985399903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492497352 Ry :2S 001: 2S -59.416074850 Ry :2PP001: 2P* -51.118351186 Ry :2P 001: 2P -50.200922895 Ry :3S 001: 3S -6.085393011 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.281 0.000 0.000 425.281 :1S 002: 1S -860.325517483 Ry :2S 002: 2S -108.457639002 Ry :2PP002: 2P* -96.814229966 Ry :2P 002: 2P -94.126940419 Ry :3S 002: 3S -13.214226255 Ry :3PP002: 3P* -9.303166904 Ry :3P 002: 3P -8.934106038 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265977206 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839013 0.000000 14883.127207 14888.966221 :RTO002: 2 39.080591 0.000000 34991.583543 35030.664134 :RTO003: 3 50.243769 0.000000 823.005047 873.248815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0001336 for atom 1 spin 1) 0.0000611 :BIG check (qbig,qrms,qtot) 0.445D-04 0.568D-04 0.611D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000546 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000506 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.9636 Expected 0.3181 Next 0.3183 All 0.9537 :INFO : Bounds 0.412D-01 0.200D+00 0.314D+00 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 2.982 RED 0.964 PRED 0.318 NEXT 0.318 :INFO : DMIXM and Projections 0.412D-01 0.318D+00 :DIRP : |BROYD|= 0.618D-04 |PRATT|= 0.303D-04 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.107D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.514 0.000 0.000 -117.514 partial forces :FOR003: 3.ATOM 97.630 0.000 0.000 -97.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.514 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.514000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.630000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20108 *10**21 V / m**2 V20 TOT/SRF= 0.17414 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10054 0.00000 0.00000 -0.10054 0.00000 0.00000 0.00000 -0.10054 0.00000 0.00000 -0.10054 0.00000 0.00000 0.00000 0.20108 0.00000 0.00000 0.20108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74882 *10**21 V / m**2 V20 TOT/SRF= -1.51452 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87441 0.00000 0.00000 0.87441 0.00000 0.00000 0.00000 0.87441 0.00000 0.00000 0.87441 0.00000 0.00000 0.00000 -1.74882 0.00000 0.00000 -1.74882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.139 0.000 0.000 -543.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.386 0.000 0.000 -156.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274861E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274861E-01 :DEN : DENSITY INTEGRALS = -6269.138690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60171 v5,v5c,v5x 0.03482 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970616 -3.5970616 -3.5918585 -3.5918585 -3.5869196 :EIG00006: -3.5857851 -3.4738395 -3.4735583 -2.2207318 -2.2206169 :EIG00011: -2.2200223 -2.2200010 -2.2199759 -2.2199759 -2.2198857 :EIG00016: -2.2198857 -2.2189894 -2.2189512 -1.4116403 -1.4116403 :EIG00021: -1.4104117 -1.4100528 -1.4100528 -1.4087686 -0.5270455 :EIG00026: -0.4353870 -0.0143232 0.0532140 0.0978108 0.0978108 :EIG00031: 0.1387802 0.1765852 0.1765852 0.2459490 0.2478838 :EIG00036: 0.2869379 0.3135638 0.3135638 0.3300325 0.4281256 :EIG00041: 0.4752803 0.5163807 0.5163807 0.6300961 0.6611455 :EIG00046: 0.7265551 0.7983261 0.7983261 0.8242897 0.9734942 :EIG00051: 1.0542379 1.1097756 1.1259616 1.1259616 1.1567251 :EIG00056: 1.1567251 1.2009995 1.2391320 1.2898402 1.4046509 :EIG00061: 1.4046509 1.4630288 1.4630288 1.4714299 1.5007738 :EIG00066: 1.5787838 1.5993858 1.6442053 1.6442053 1.7027839 :EIG00071: 1.7306005 1.8856662 1.9289750 1.9375129 1.9375129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136473 2.00000000 :BAN00031: 31 0.107391 0.179218 2.00000000 :BAN00032: 32 0.126237 0.179218 2.00000000 :BAN00033: 33 0.158852 0.212220 2.00000000 :BAN00034: 34 0.182618 0.247213 2.00000000 :BAN00035: 35 0.188279 0.284126 2.00000000 :BAN00036: 36 0.189499 0.286944 2.00000000 :BAN00037: 37 0.238531 0.315365 1.92236816 :BAN00038: 38 0.238531 0.315802 1.89215588 :BAN00039: 39 0.268278 0.406313 0.10468358 :BAN00040: 40 0.268474 0.429871 0.08079238 :BAN00041: 41 0.351708 0.512952 0.00000000 :BAN00042: 42 0.351708 0.516381 0.00000000 :BAN00043: 43 0.515078 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222732 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732248 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489980 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985359961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492491993 Ry :2S 001: 2S -59.416070193 Ry :2PP001: 2P* -51.118346426 Ry :2P 001: 2P -50.200918145 Ry :3S 001: 3S -6.085390155 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.486 0.000 0.000 425.486 :1S 002: 1S -860.325520598 Ry :2S 002: 2S -108.457641914 Ry :2PP002: 2P* -96.814232915 Ry :2P 002: 2P -94.126943362 Ry :3S 002: 3S -13.214228458 Ry :3PP002: 3P* -9.303169075 Ry :3P 002: 3P -8.934108185 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.692 0.000 0.000 58.692 :1S 003: 1S -75.265975709 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839012 0.000000 14883.127438 14888.966449 :RTO002: 2 39.080616 0.000000 34991.583054 35030.663670 :RTO003: 3 50.243758 0.000000 823.005021 873.248780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0001451 for atom 1 spin 1) 0.0000669 :BIG check (qbig,qrms,qtot) 0.484D-04 0.619D-04 0.669D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000544 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000521 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 1.0123 Expected 0.3183 Next 0.3095 All 1.0254 :INFO : Bounds 0.401D-01 0.200D+00 0.323D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 2.988 RED 1.012 PRED 0.318 NEXT 0.309 :INFO : DMIXM and Projections 0.401D-01 0.309D+00 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.295D-04 ANGLE= 136.8 DEGREES :DIRB : |BROYD|= 0.413D-04 |PRATT|= 0.107D-03 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804969 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.653 0.000 0.000 -117.653 partial forces :FOR003: 3.ATOM 97.694 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.653 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.653000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.694000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20112 *10**21 V / m**2 V20 TOT/SRF= 0.17418 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10056 0.00000 0.00000 -0.10056 0.00000 0.00000 0.00000 -0.10056 0.00000 0.00000 -0.10056 0.00000 0.00000 0.00000 0.20112 0.00000 0.00000 0.20112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74889 *10**21 V / m**2 V20 TOT/SRF= -1.51459 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87445 0.00000 0.00000 0.87445 0.00000 0.00000 0.00000 0.87445 0.00000 0.00000 0.87445 0.00000 0.00000 0.00000 -1.74889 0.00000 0.00000 -1.74889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.098 0.000 0.000 -543.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.375 0.000 0.000 -156.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274868E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274868E-01 :DEN : DENSITY INTEGRALS = -6269.138752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970613 -3.5970613 -3.5918581 -3.5918581 -3.5869195 :EIG00006: -3.5857850 -3.4738404 -3.4735593 -2.2207309 -2.2206160 :EIG00011: -2.2200214 -2.2200001 -2.2199749 -2.2199749 -2.2198847 :EIG00016: -2.2198847 -2.2189884 -2.2189502 -1.4116412 -1.4116412 :EIG00021: -1.4104127 -1.4100538 -1.4100538 -1.4087696 -0.5270452 :EIG00026: -0.4353867 -0.0143229 0.0532144 0.0978109 0.0978109 :EIG00031: 0.1387805 0.1765854 0.1765854 0.2459490 0.2478838 :EIG00036: 0.2869382 0.3135639 0.3135639 0.3300329 0.4281258 :EIG00041: 0.4752804 0.5163808 0.5163808 0.6300961 0.6611455 :EIG00046: 0.7265547 0.7983261 0.7983261 0.8242899 0.9734944 :EIG00051: 1.0542379 1.1097756 1.1259616 1.1259616 1.1567252 :EIG00056: 1.1567252 1.2009993 1.2391319 1.2898401 1.4046509 :EIG00061: 1.4046509 1.4630285 1.4630285 1.4714298 1.5007738 :EIG00066: 1.5787838 1.5993855 1.6442052 1.6442052 1.7027839 :EIG00071: 1.7306006 1.8856662 1.9289749 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136473 2.00000000 :BAN00031: 31 0.107391 0.179218 2.00000000 :BAN00032: 32 0.126237 0.179218 2.00000000 :BAN00033: 33 0.158852 0.212220 2.00000000 :BAN00034: 34 0.182618 0.247213 2.00000000 :BAN00035: 35 0.188279 0.284126 2.00000000 :BAN00036: 36 0.189499 0.286944 2.00000000 :BAN00037: 37 0.238531 0.315365 1.92236810 :BAN00038: 38 0.238531 0.315802 1.89215570 :BAN00039: 39 0.268278 0.406313 0.10468389 :BAN00040: 40 0.268474 0.429871 0.08079232 :BAN00041: 41 0.351708 0.512953 0.00000000 :BAN00042: 42 0.351708 0.516381 0.00000000 :BAN00043: 43 0.515078 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222701 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732232 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254882 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489982 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985348260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492490780 Ry :2S 001: 2S -59.416069248 Ry :2PP001: 2P* -51.118345433 Ry :2P 001: 2P -50.200917156 Ry :3S 001: 3S -6.085389879 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.457 0.000 0.000 425.457 :1S 002: 1S -860.325519517 Ry :2S 002: 2S -108.457640931 Ry :2PP002: 2P* -96.814231921 Ry :2P 002: 2P -94.126942369 Ry :3S 002: 3S -13.214227463 Ry :3PP002: 3P* -9.303168088 Ry :3P 002: 3P -8.934107200 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.692 0.000 0.000 58.692 :1S 003: 1S -75.265977491 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839013 0.000000 14883.127695 14888.966709 :RTO002: 2 39.080601 0.000000 34991.583092 35030.663693 :RTO003: 3 50.243773 0.000000 823.005029 873.248802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804969 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0001458 for atom 1 spin 1) 0.0000668 :BIG check (qbig,qrms,qtot) 0.486D-04 0.620D-04 0.668D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000554 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000519 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.0073 Expected 0.3095 Next 0.3101 All 0.9981 :INFO : Bounds 0.402D-01 0.200D+00 0.322D+00 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 2.992 RED 1.007 PRED 0.309 NEXT 0.310 :INFO : DMIXM and Projections 0.402D-01 0.310D+00 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.301D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.244D-04 |PRATT|= 0.107D-03 ANGLE= 93.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.641 0.000 0.000 -117.641 partial forces :FOR003: 3.ATOM 97.683 0.000 0.000 -97.683 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.641 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.641000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.683000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20126 *10**21 V / m**2 V20 TOT/SRF= 0.17430 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10063 0.00000 0.00000 -0.10063 0.00000 0.00000 0.00000 -0.10063 0.00000 0.00000 -0.10063 0.00000 0.00000 0.00000 0.20126 0.00000 0.00000 0.20126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74883 *10**21 V / m**2 V20 TOT/SRF= -1.51453 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87442 0.00000 0.00000 0.87442 0.00000 0.00000 0.00000 0.87442 0.00000 0.00000 0.87442 0.00000 0.00000 0.00000 -1.74883 0.00000 0.00000 -1.74883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.120 0.000 0.000 -543.120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.373 0.000 0.000 -156.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898494E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898494E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274862E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274862E-01 :DEN : DENSITY INTEGRALS = -6269.138692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970614 -3.5970614 -3.5918582 -3.5918582 -3.5869196 :EIG00006: -3.5857851 -3.4738399 -3.4735588 -2.2207319 -2.2206169 :EIG00011: -2.2200224 -2.2200010 -2.2199759 -2.2199759 -2.2198856 :EIG00016: -2.2198856 -2.2189893 -2.2189512 -1.4116407 -1.4116407 :EIG00021: -1.4104122 -1.4100532 -1.4100532 -1.4087691 -0.5270456 :EIG00026: -0.4353871 -0.0143231 0.0532141 0.0978107 0.0978107 :EIG00031: 0.1387803 0.1765850 0.1765850 0.2459488 0.2478837 :EIG00036: 0.2869381 0.3135637 0.3135637 0.3300327 0.4281257 :EIG00041: 0.4752802 0.5163806 0.5163806 0.6300960 0.6611453 :EIG00046: 0.7265546 0.7983261 0.7983261 0.8242897 0.9734941 :EIG00051: 1.0542379 1.1097756 1.1259614 1.1259614 1.1567251 :EIG00056: 1.1567251 1.2009993 1.2391317 1.2898404 1.4046509 :EIG00061: 1.4046509 1.4630285 1.4630285 1.4714297 1.5007735 :EIG00066: 1.5787838 1.5993854 1.6442053 1.6442053 1.7027837 :EIG00071: 1.7306006 1.8856660 1.9289749 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136473 2.00000000 :BAN00031: 31 0.107391 0.179218 2.00000000 :BAN00032: 32 0.126236 0.179218 2.00000000 :BAN00033: 33 0.158852 0.212220 2.00000000 :BAN00034: 34 0.182618 0.247213 2.00000000 :BAN00035: 35 0.188279 0.284126 2.00000000 :BAN00036: 36 0.189499 0.286944 2.00000000 :BAN00037: 37 0.238531 0.315365 1.92236825 :BAN00038: 38 0.238531 0.315802 1.89215589 :BAN00039: 39 0.268278 0.406313 0.10468367 :BAN00040: 40 0.268474 0.429871 0.08079219 :BAN00041: 41 0.351708 0.512952 0.00000000 :BAN00042: 42 0.351708 0.516381 0.00000000 :BAN00043: 43 0.515077 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222665 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732226 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489980 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985366964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492490616 Ry :2S 001: 2S -59.416069150 Ry :2PP001: 2P* -51.118345323 Ry :2P 001: 2P -50.200917048 Ry :3S 001: 3S -6.085389993 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.472 0.000 0.000 425.472 :1S 002: 1S -860.325521216 Ry :2S 002: 2S -108.457642412 Ry :2PP002: 2P* -96.814233442 Ry :2P 002: 2P -94.126943885 Ry :3S 002: 3S -13.214228451 Ry :3PP002: 3P* -9.303169070 Ry :3P 002: 3P -8.934108173 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.691 0.000 0.000 58.691 :1S 003: 1S -75.265976652 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839014 0.000000 14883.127595 14888.966610 :RTO002: 2 39.080612 0.000000 34991.583143 35030.663755 :RTO003: 3 50.243765 0.000000 823.005028 873.248793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0001461 for atom 1 spin 1) 0.0000672 :BIG check (qbig,qrms,qtot) 0.487D-04 0.623D-04 0.672D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00412 DISTAN 0.0000549 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000520 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.9965 Expected 0.3101 Next 0.3103 All 1.0019 :INFO : Bounds 0.401D-01 0.200D+00 0.322D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 2.998 RED 0.997 PRED 0.310 NEXT 0.310 :INFO : DMIXM and Projections 0.401D-01 0.310D+00 :DIRP : |BROYD|= 0.526D-05 |PRATT|= 0.298D-04 ANGLE= 66.6 DEGREES :DIRB : |BROYD|= 0.114D-04 |PRATT|= 0.107D-03 ANGLE= 80.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.648 0.000 0.000 -117.648 partial forces :FOR003: 3.ATOM 97.682 0.000 0.000 -97.682 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.648 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.682000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20136 *10**21 V / m**2 V20 TOT/SRF= 0.17438 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10068 0.00000 0.00000 -0.10068 0.00000 0.00000 0.00000 -0.10068 0.00000 0.00000 -0.10068 0.00000 0.00000 0.00000 0.20136 0.00000 0.00000 0.20136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74883 *10**21 V / m**2 V20 TOT/SRF= -1.51453 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87441 0.00000 0.00000 0.87441 0.00000 0.00000 0.00000 0.87441 0.00000 0.00000 0.87441 0.00000 0.00000 0.00000 -1.74883 0.00000 0.00000 -1.74883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.117 0.000 0.000 -543.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.366 0.000 0.000 -156.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274859E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274859E-01 :DEN : DENSITY INTEGRALS = -6269.138653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60171 v5,v5c,v5x 0.03481 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970616 -3.5970616 -3.5918584 -3.5918584 -3.5869198 :EIG00006: -3.5857853 -3.4738397 -3.4735586 -2.2207324 -2.2206174 :EIG00011: -2.2200229 -2.2200015 -2.2199763 -2.2199763 -2.2198861 :EIG00016: -2.2198861 -2.2189898 -2.2189516 -1.4116405 -1.4116405 :EIG00021: -1.4104120 -1.4100530 -1.4100530 -1.4087689 -0.5270459 :EIG00026: -0.4353873 -0.0143231 0.0532139 0.0978104 0.0978104 :EIG00031: 0.1387800 0.1765848 0.1765848 0.2459485 0.2478836 :EIG00036: 0.2869379 0.3135635 0.3135635 0.3300325 0.4281256 :EIG00041: 0.4752801 0.5163804 0.5163804 0.6300958 0.6611451 :EIG00046: 0.7265544 0.7983262 0.7983262 0.8242896 0.9734939 :EIG00051: 1.0542379 1.1097755 1.1259612 1.1259612 1.1567251 :EIG00056: 1.1567251 1.2009992 1.2391315 1.2898407 1.4046509 :EIG00061: 1.4046509 1.4630283 1.4630283 1.4714295 1.5007732 :EIG00066: 1.5787838 1.5993851 1.6442054 1.6442054 1.7027836 :EIG00071: 1.7306006 1.8856659 1.9289748 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136473 2.00000000 :BAN00031: 31 0.107391 0.179218 2.00000000 :BAN00032: 32 0.126236 0.179218 2.00000000 :BAN00033: 33 0.158851 0.212220 2.00000000 :BAN00034: 34 0.182618 0.247213 2.00000000 :BAN00035: 35 0.188279 0.284126 2.00000000 :BAN00036: 36 0.189499 0.286944 2.00000000 :BAN00037: 37 0.238531 0.315365 1.92236396 :BAN00038: 38 0.238531 0.315801 1.89215015 :BAN00039: 39 0.268278 0.406312 0.10467868 :BAN00040: 40 0.268474 0.429871 0.08078890 :BAN00041: 41 0.351708 0.512952 0.00000000 :BAN00042: 42 0.351708 0.516380 0.00000000 :BAN00043: 43 0.515077 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615257 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.222676 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732220 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489978 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985381683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492490435 Ry :2S 001: 2S -59.416069060 Ry :2PP001: 2P* -51.118345217 Ry :2P 001: 2P -50.200916942 Ry :3S 001: 3S -6.085390165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.470 0.000 0.000 425.470 :1S 002: 1S -860.325522219 Ry :2S 002: 2S -108.457643281 Ry :2PP002: 2P* -96.814234338 Ry :2P 002: 2P -94.126944777 Ry :3S 002: 3S -13.214228947 Ry :3PP002: 3P* -9.303169564 Ry :3P 002: 3P -8.934108660 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265976448 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839016 0.000000 14883.127579 14888.966595 :RTO002: 2 39.080617 0.000000 34991.583199 35030.663816 :RTO003: 3 50.243762 0.000000 823.005029 873.248791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0001460 for atom 1 spin 1) 0.0000673 :BIG check (qbig,qrms,qtot) 0.487D-04 0.623D-04 0.673D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000520 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9988 Expected 0.3103 Next 0.2899 All 0.9995 :INFO : Bounds 0.402D-01 0.200D+00 0.345D+00 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.005 RED 0.999 PRED 0.310 NEXT 0.290 :INFO : DMIXM and Projections 0.402D-01 0.290D+00 :DIRP : |BROYD|= 0.491D-04 |PRATT|= 0.299D-04 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.107D-03 ANGLE= 108.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.647 0.000 0.000 -117.647 partial forces :FOR003: 3.ATOM 97.676 0.000 0.000 -97.676 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.647 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.676 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.676000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20166 *10**21 V / m**2 V20 TOT/SRF= 0.17465 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10083 0.00000 0.00000 -0.10083 0.00000 0.00000 0.00000 -0.10083 0.00000 0.00000 -0.10083 0.00000 0.00000 0.00000 0.20166 0.00000 0.00000 0.20166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74830 *10**21 V / m**2 V20 TOT/SRF= -1.51407 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87415 0.00000 0.00000 0.87415 0.00000 0.00000 0.00000 0.87415 0.00000 0.00000 0.87415 0.00000 0.00000 0.00000 -1.74830 0.00000 0.00000 -1.74830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44263 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.219 0.000 0.000 -543.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.449 0.000 0.000 -156.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274898E-01 :DEN : DENSITY INTEGRALS = -6269.139550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31602 -0.56183 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60171 v5,v5c,v5x 0.03482 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970547 -3.5970547 -3.5918515 -3.5918515 -3.5869165 :EIG00006: -3.5857820 -3.4738450 -3.4735639 -2.2207217 -2.2206067 :EIG00011: -2.2200121 -2.2199908 -2.2199662 -2.2199662 -2.2198760 :EIG00016: -2.2198760 -2.2189799 -2.2189417 -1.4116459 -1.4116459 :EIG00021: -1.4104172 -1.4100584 -1.4100584 -1.4087741 -0.5270412 :EIG00026: -0.4353829 -0.0143214 0.0532191 0.0978156 0.0978156 :EIG00031: 0.1387872 0.1765899 0.1765899 0.2459527 0.2478859 :EIG00036: 0.2869453 0.3135684 0.3135684 0.3300397 0.4281279 :EIG00041: 0.4752813 0.5163845 0.5163845 0.6300999 0.6611473 :EIG00046: 0.7265568 0.7983259 0.7983259 0.8242907 0.9734940 :EIG00051: 1.0542379 1.1097765 1.1259646 1.1259646 1.1567255 :EIG00056: 1.1567255 1.2010007 1.2391346 1.2898374 1.4046512 :EIG00061: 1.4046512 1.4630297 1.4630297 1.4714304 1.5007777 :EIG00066: 1.5787842 1.5993879 1.6442033 1.6442033 1.7027845 :EIG00071: 1.7306002 1.8856675 1.9289754 1.9375131 1.9375131 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136477 2.00000000 :BAN00031: 31 0.107396 0.179220 2.00000000 :BAN00032: 32 0.126242 0.179220 2.00000000 :BAN00033: 33 0.158857 0.212226 2.00000000 :BAN00034: 34 0.182623 0.247217 2.00000000 :BAN00035: 35 0.188284 0.284129 2.00000000 :BAN00036: 36 0.189504 0.286951 2.00000000 :BAN00037: 37 0.238535 0.315370 1.92236842 :BAN00038: 38 0.238535 0.315806 1.89215356 :BAN00039: 39 0.268283 0.406316 0.10468538 :BAN00040: 40 0.268479 0.429874 0.08079264 :BAN00041: 41 0.351713 0.512956 0.00000000 :BAN00042: 42 0.351713 0.516384 0.00000000 :BAN00043: 43 0.515079 0.681178 0.00000000 :BAN00044: 44 0.538909 0.751363 0.00000000 :BAN00045: 45 0.615258 0.784068 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.221679 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732294 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490012 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985057472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492487465 Ry :2S 001: 2S -59.416065455 Ry :2PP001: 2P* -51.118341725 Ry :2P 001: 2P -50.200913440 Ry :3S 001: 3S -6.085384499 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.537 0.000 0.000 425.537 :1S 002: 1S -860.325503785 Ry :2S 002: 2S -108.457626750 Ry :2PP002: 2P* -96.814217429 Ry :2P 002: 2P -94.126927919 Ry :3S 002: 3S -13.214218181 Ry :3PP002: 3P* -9.303158859 Ry :3P 002: 3P -8.934098069 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.706 0.000 0.000 58.706 :1S 003: 1S -75.265983152 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838991 0.000000 14883.128092 14888.967083 :RTO002: 2 39.080507 0.000000 34991.582668 35030.663174 :RTO003: 3 50.243841 0.000000 823.005043 873.248883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0001639 for atom 1 spin 1) 0.0000727 :BIG check (qbig,qrms,qtot) 0.546D-04 0.689D-04 0.727D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000550 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000553 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 1.0350 Expected 0.2899 Next 0.2818 All 1.0597 :INFO : Bounds 0.379D-01 0.200D+00 0.355D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 3.023 RED 1.035 PRED 0.290 NEXT 0.282 :INFO : DMIXM and Projections 0.379D-01 0.282D+00 :DIRP : |BROYD|= 0.121D-04 |PRATT|= 0.285D-04 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.107D-03 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.682 0.000 0.000 -117.682 partial forces :FOR003: 3.ATOM 97.743 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.743 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.743000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20157 *10**21 V / m**2 V20 TOT/SRF= 0.17456 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10078 0.00000 0.00000 -0.10078 0.00000 0.00000 0.00000 -0.10078 0.00000 0.00000 -0.10078 0.00000 0.00000 0.00000 0.20157 0.00000 0.00000 0.20157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74827 *10**21 V / m**2 V20 TOT/SRF= -1.51404 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87413 0.00000 0.00000 0.87413 0.00000 0.00000 0.00000 0.87413 0.00000 0.00000 0.87413 0.00000 0.00000 0.00000 -1.74827 0.00000 0.00000 -1.74827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51111 *10**21 V / m**2 V20 TOT/SRF= -0.44263 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51111 0.00000 0.00000 -0.51111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.259 0.000 0.000 -543.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.445 0.000 0.000 -156.445 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274900E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274900E-01 :DEN : DENSITY INTEGRALS = -6269.139330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39349 v5,v5c,v5x -1.31602 -0.56183 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60171 v5,v5c,v5x 0.03482 0.63652 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970563 -3.5970563 -3.5918531 -3.5918531 -3.5869184 :EIG00006: -3.5857839 -3.4738440 -3.4735628 -2.2207238 -2.2206088 :EIG00011: -2.2200142 -2.2199929 -2.2199683 -2.2199683 -2.2198781 :EIG00016: -2.2198781 -2.2189819 -2.2189438 -1.4116448 -1.4116448 :EIG00021: -1.4104161 -1.4100573 -1.4100573 -1.4087730 -0.5270420 :EIG00026: -0.4353837 -0.0143217 0.0532181 0.0978143 0.0978143 :EIG00031: 0.1387858 0.1765888 0.1765888 0.2459512 0.2478849 :EIG00036: 0.2869437 0.3135671 0.3135671 0.3300382 0.4281275 :EIG00041: 0.4752814 0.5163836 0.5163836 0.6300991 0.6611469 :EIG00046: 0.7265564 0.7983260 0.7983260 0.8242904 0.9734946 :EIG00051: 1.0542381 1.1097764 1.1259640 1.1259640 1.1567255 :EIG00056: 1.1567255 1.2010006 1.2391343 1.2898376 1.4046511 :EIG00061: 1.4046511 1.4630295 1.4630295 1.4714306 1.5007770 :EIG00066: 1.5787841 1.5993875 1.6442038 1.6442038 1.7027846 :EIG00071: 1.7306002 1.8856675 1.9289753 1.9375131 1.9375131 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136477 2.00000000 :BAN00031: 31 0.107395 0.179220 2.00000000 :BAN00032: 32 0.126241 0.179220 2.00000000 :BAN00033: 33 0.158856 0.212225 2.00000000 :BAN00034: 34 0.182622 0.247216 2.00000000 :BAN00035: 35 0.188282 0.284128 2.00000000 :BAN00036: 36 0.189502 0.286950 2.00000000 :BAN00037: 37 0.238534 0.315369 1.92236899 :BAN00038: 38 0.238534 0.315805 1.89215413 :BAN00039: 39 0.268281 0.406315 0.10468506 :BAN00040: 40 0.268477 0.429873 0.08079182 :BAN00041: 41 0.351712 0.512955 0.00000000 :BAN00042: 42 0.351712 0.516384 0.00000000 :BAN00043: 43 0.515079 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751362 0.00000000 :BAN00045: 45 0.615257 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3396 1.2583 1.2030 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.221577 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.732327 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985133045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492489294 Ry :2S 001: 2S -59.416067341 Ry :2PP001: 2P* -51.118343606 Ry :2P 001: 2P -50.200915321 Ry :3S 001: 3S -6.085386236 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.558 0.000 0.000 425.558 :1S 002: 1S -860.325507689 Ry :2S 002: 2S -108.457630227 Ry :2PP002: 2P* -96.814220990 Ry :2P 002: 2P -94.126931468 Ry :3S 002: 3S -13.214220382 Ry :3PP002: 3P* -9.303161045 Ry :3P 002: 3P -8.934100229 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.706 0.000 0.000 58.706 :1S 003: 1S -75.265981772 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838996 0.000000 14883.128193 14888.967188 :RTO002: 2 39.080525 0.000000 34991.582656 35030.663181 :RTO003: 3 50.243825 0.000000 823.005040 873.248865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0001564 for atom 1 spin 1) 0.0000699 :BIG check (qbig,qrms,qtot) 0.521D-04 0.659D-04 0.699D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000556 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000542 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9950 Expected 0.2818 Next 0.7459 All 0.9825 :INFO : Bounds 0.386D-01 0.200D+00 0.134D+00 0.386D-01 :DIRM : MEMORY 8/8 RESCALE 3.224 RED 0.995 PRED 0.282 NEXT 0.746 :INFO : DMIXM and Projections 0.386D-01 0.746D+00 :DIRP : |BROYD|= 0.548D-03 |PRATT|= 0.312D-04 ANGLE= 64.3 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.108D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893451 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.701 0.000 0.000 -117.701 partial forces :FOR003: 3.ATOM 97.739 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.739000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20953 *10**21 V / m**2 V20 TOT/SRF= 0.18146 -0.01891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10477 0.00000 0.00000 -0.10477 0.00000 0.00000 0.00000 -0.10477 0.00000 0.00000 -0.10477 0.00000 0.00000 0.00000 0.20953 0.00000 0.00000 0.20953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.75088 *10**21 V / m**2 V20 TOT/SRF= -1.51631 -0.00954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87544 0.00000 0.00000 0.87544 0.00000 0.00000 0.00000 0.87544 0.00000 0.00000 0.87544 0.00000 0.00000 0.00000 -1.75088 0.00000 0.00000 -1.75088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.829 0.000 0.000 -541.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 155.910 0.000 0.000 -155.910 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898593E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274631E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274631E-01 :DEN : DENSITY INTEGRALS = -6269.135817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31604 -0.56185 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60169 v5,v5c,v5x 0.03481 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970961 -3.5970961 -3.5918930 -3.5918930 -3.5869449 :EIG00006: -3.5858104 -3.4738432 -3.4735621 -2.2207489 -2.2206339 :EIG00011: -2.2200396 -2.2200183 -2.2199897 -2.2199897 -2.2198995 :EIG00016: -2.2198995 -2.2190022 -2.2189640 -1.4116442 -1.4116442 :EIG00021: -1.4104165 -1.4100568 -1.4100568 -1.4087735 -0.5270555 :EIG00026: -0.4353971 -0.0143300 0.0531970 0.0977884 0.0977884 :EIG00031: 0.1387511 0.1765663 0.1765663 0.2459241 0.2478654 :EIG00036: 0.2869059 0.3135408 0.3135408 0.3299993 0.4281170 :EIG00041: 0.4752699 0.5163617 0.5163617 0.6300789 0.6611295 :EIG00046: 0.7265416 0.7983245 0.7983245 0.8242861 0.9734748 :EIG00051: 1.0542302 1.1097679 1.1259511 1.1259511 1.1567202 :EIG00056: 1.1567202 1.2009897 1.2391188 1.2898543 1.4046462 :EIG00061: 1.4046462 1.4630209 1.4630209 1.4714109 1.5007564 :EIG00066: 1.5787795 1.5993726 1.6442031 1.6442031 1.7027704 :EIG00071: 1.7305999 1.8856545 1.9289710 1.9375122 1.9375122 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083829 0.136455 2.00000000 :BAN00031: 31 0.107369 0.179213 2.00000000 :BAN00032: 32 0.126214 0.179213 2.00000000 :BAN00033: 33 0.158832 0.212191 2.00000000 :BAN00034: 34 0.182593 0.247188 2.00000000 :BAN00035: 35 0.188258 0.284106 2.00000000 :BAN00036: 36 0.189474 0.286912 2.00000000 :BAN00037: 37 0.238507 0.315342 1.92236988 :BAN00038: 38 0.238507 0.315779 1.89216440 :BAN00039: 39 0.268250 0.406295 0.10468263 :BAN00040: 40 0.268446 0.429862 0.08078310 :BAN00041: 41 0.351681 0.512934 0.00000000 :BAN00042: 42 0.351681 0.516362 0.00000000 :BAN00043: 43 0.515068 0.681167 0.00000000 :BAN00044: 44 0.538904 0.751355 0.00000000 :BAN00045: 45 0.615250 0.784051 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3396 1.2584 1.2030 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0620 0.3868 0.0992 6.1462 0.2256 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.224985 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.731256 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489815 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986644644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8228266827 = 26.1207180505 sum_i Sigma_oo(i)*n(i)/2= 81.5857893594 *n/2= 81.5941884971 :EORB -0.701377311634 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492516439 Ry :2S 001: 2S -59.416099079 Ry :2PP001: 2P* -51.118374680 Ry :2P 001: 2P -50.200946448 Ry :3S 001: 3S -6.085422160 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 424.750 0.000 0.000 424.750 :1S 002: 1S -860.325553893 Ry :2S 002: 2S -108.457671836 Ry :2PP002: 2P* -96.814263639 Ry :2P 002: 2P -94.126973980 Ry :3S 002: 3S -13.214243621 Ry :3PP002: 3P* -9.303184219 Ry :3P 002: 3P -8.934123080 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.591 0.000 0.000 58.591 :1S 003: 1S -75.265994498 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839085 0.000000 14883.124780 14888.963865 :RTO002: 2 39.080684 0.000000 34991.588444 35030.669128 :RTO003: 3 50.243828 0.000000 823.005055 873.248883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5775688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000226 :DIS : CHARGE DISTANCE ( 0.0000596 for atom 2 spin 1) 0.0000395 :BIG check (qbig,qrms,qtot) 0.199D-04 0.299D-04 0.395D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00369 DISTAN 0.0000561 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000361 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.8555 Expected 0.7459 Next 0.9593 All 0.6993 :INFO : Bounds 0.552D-01 0.200D+00 0.104D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.145 RED 0.855 PRED 0.746 NEXT 0.959 :INFO : DMIXM and Projections 0.552D-01 0.959D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.440D-04 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.108D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.079 0.000 0.000 -117.079 partial forces :FOR003: 3.ATOM 97.319 0.000 0.000 -97.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.079 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.079000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.319000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.21265 *10**21 V / m**2 V20 TOT/SRF= 0.18416 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10633 0.00000 0.00000 -0.10633 0.00000 0.00000 0.00000 -0.10633 0.00000 0.00000 -0.10633 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.21265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74963 *10**21 V / m**2 V20 TOT/SRF= -1.51522 -0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87481 0.00000 0.00000 0.87481 0.00000 0.00000 0.00000 0.87481 0.00000 0.00000 0.87481 0.00000 0.00000 0.00000 -1.74963 0.00000 0.00000 -1.74963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51090 *10**21 V / m**2 V20 TOT/SRF= -0.44246 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 -0.51090 0.00000 0.00000 -0.51090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.097 0.000 0.000 -542.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 155.929 0.000 0.000 -155.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274607E-01 :DEN : DENSITY INTEGRALS = -6269.136443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39354 v5,v5c,v5x -1.31605 -0.56186 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970998 -3.5970998 -3.5918968 -3.5918968 -3.5869464 :EIG00006: -3.5858119 -3.4738481 -3.4735669 -2.2207374 -2.2206224 :EIG00011: -2.2200282 -2.2200069 -2.2199792 -2.2199792 -2.2198890 :EIG00016: -2.2198890 -2.2189920 -2.2189538 -1.4116489 -1.4116489 :EIG00021: -1.4104216 -1.4100616 -1.4100616 -1.4087786 -0.5270551 :EIG00026: -0.4353950 -0.0143319 0.0531936 0.0977873 0.0977873 :EIG00031: 0.1387460 0.1765657 0.1765657 0.2459235 0.2478644 :EIG00036: 0.2869015 0.3135391 0.3135391 0.3299947 0.4281170 :EIG00041: 0.4752690 0.5163631 0.5163631 0.6300779 0.6611284 :EIG00046: 0.7265447 0.7983233 0.7983233 0.8242850 0.9734683 :EIG00051: 1.0542276 1.1097677 1.1259497 1.1259497 1.1567195 :EIG00056: 1.1567195 1.2009913 1.2391209 1.2898564 1.4046472 :EIG00061: 1.4046472 1.4630222 1.4630222 1.4714081 1.5007532 :EIG00066: 1.5787778 1.5993729 1.6442004 1.6442004 1.7027686 :EIG00071: 1.7305981 1.8856515 1.9289710 1.9375113 1.9375113 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136456 2.00000000 :BAN00031: 31 0.107368 0.179211 2.00000000 :BAN00032: 32 0.126212 0.179211 2.00000000 :BAN00033: 33 0.158831 0.212187 2.00000000 :BAN00034: 34 0.182589 0.247187 2.00000000 :BAN00035: 35 0.188255 0.284106 2.00000000 :BAN00036: 36 0.189472 0.286907 2.00000000 :BAN00037: 37 0.238505 0.315340 1.92237118 :BAN00038: 38 0.238505 0.315777 1.89216750 :BAN00039: 39 0.268247 0.406295 0.10467946 :BAN00040: 40 0.268443 0.429861 0.08078186 :BAN00041: 41 0.351678 0.512935 0.00000000 :BAN00042: 42 0.351678 0.516363 0.00000000 :BAN00043: 43 0.515067 0.681166 0.00000000 :BAN00044: 44 0.538902 0.751354 0.00000000 :BAN00045: 45 0.615249 0.784050 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3383 1.2591 1.2026 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.247184 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728338 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489454 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986615611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509734 Ry :2S 001: 2S -59.416096014 Ry :2PP001: 2P* -51.118371084 Ry :2P 001: 2P -50.200942899 Ry :3S 001: 3S -6.085425017 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 424.952 0.000 0.000 424.952 :1S 002: 1S -860.325534888 Ry :2S 002: 2S -108.457655145 Ry :2PP002: 2P* -96.814246536 Ry :2P 002: 2P -94.126956933 Ry :3S 002: 3S -13.214232153 Ry :3PP002: 3P* -9.303172842 Ry :3P 002: 3P -8.934111816 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.586 0.000 0.000 58.586 :1S 003: 1S -75.266005329 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839043 0.000000 14883.123868 14888.962911 :RTO002: 2 39.079385 0.000000 34991.589517 35030.668903 :RTO003: 3 50.243850 0.000000 823.005042 873.248892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5772874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479151 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0001311 for atom 1 spin 1) 0.0000780 :BIG check (qbig,qrms,qtot) 0.437D-04 0.616D-04 0.780D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00365 DISTAN 0.0000750 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000839 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 1.8965 Expected 0.9593 Next 0.3627 All 2.1892 :INFO : Bounds 0.276D-01 0.200D+00 0.276D+00 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 3.171 RED 1.897 PRED 0.959 NEXT 0.363 :INFO : DMIXM and Projections 0.276D-01 0.363D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.297D-04 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.935D-03 |PRATT|= 0.118D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.145 0.000 0.000 -117.145 partial forces :FOR003: 3.ATOM 97.343 0.000 0.000 -97.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.145 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.343 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.343000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20849 *10**21 V / m**2 V20 TOT/SRF= 0.18056 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10424 0.00000 0.00000 -0.10424 0.00000 0.00000 0.00000 -0.10424 0.00000 0.00000 -0.10424 0.00000 0.00000 0.00000 0.20849 0.00000 0.00000 0.20849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74864 *10**21 V / m**2 V20 TOT/SRF= -1.51436 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87432 0.00000 0.00000 0.87432 0.00000 0.00000 0.00000 0.87432 0.00000 0.00000 0.87432 0.00000 0.00000 0.00000 -1.74864 0.00000 0.00000 -1.74864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51105 *10**21 V / m**2 V20 TOT/SRF= -0.44258 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51105 0.00000 0.00000 -0.51105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.402 0.000 0.000 -542.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.161 0.000 0.000 -156.161 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179077E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :DEN : DENSITY INTEGRALS = -6269.138517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41200 -0.39352 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60170 v5,v5c,v5x 0.03482 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970802 -3.5970802 -3.5918771 -3.5918771 -3.5869351 :EIG00006: -3.5858006 -3.4738514 -3.4735703 -2.2207170 -2.2206021 :EIG00011: -2.2200077 -2.2199864 -2.2199600 -2.2199600 -2.2198698 :EIG00016: -2.2198698 -2.2189732 -2.2189350 -1.4116524 -1.4116524 :EIG00021: -1.4104241 -1.4100650 -1.4100650 -1.4087810 -0.5270441 :EIG00026: -0.4353853 -0.0143259 0.0532077 0.0978018 0.0978018 :EIG00031: 0.1387660 0.1765793 0.1765793 0.2459356 0.2478725 :EIG00036: 0.2869221 0.3135532 0.3135532 0.3300147 0.4281234 :EIG00041: 0.4752745 0.5163736 0.5163736 0.6300892 0.6611362 :EIG00046: 0.7265502 0.7983243 0.7983243 0.8242889 0.9734766 :EIG00051: 1.0542313 1.1097718 1.1259590 1.1259590 1.1567221 :EIG00056: 1.1567221 1.2009953 1.2391285 1.2898474 1.4046487 :EIG00061: 1.4046487 1.4630256 1.4630256 1.4714160 1.5007671 :EIG00066: 1.5787803 1.5993810 1.6441993 1.6441993 1.7027739 :EIG00071: 1.7305992 1.8856589 1.9289734 1.9375125 1.9375125 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136468 2.00000000 :BAN00031: 31 0.107382 0.179218 2.00000000 :BAN00032: 32 0.126228 0.179218 2.00000000 :BAN00033: 33 0.158845 0.212205 2.00000000 :BAN00034: 34 0.182606 0.247200 2.00000000 :BAN00035: 35 0.188269 0.284116 2.00000000 :BAN00036: 36 0.189486 0.286928 2.00000000 :BAN00037: 37 0.238518 0.315355 1.92237025 :BAN00038: 38 0.238518 0.315791 1.89216057 :BAN00039: 39 0.268263 0.406305 0.10468400 :BAN00040: 40 0.268459 0.429868 0.08078517 :BAN00041: 41 0.351693 0.512945 0.00000000 :BAN00042: 42 0.351693 0.516374 0.00000000 :BAN00043: 43 0.515073 0.681170 0.00000000 :BAN00044: 44 0.538903 0.751360 0.00000000 :BAN00045: 45 0.615252 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245078 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489569 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985703458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492510382 Ry :2S 001: 2S -59.416090817 Ry :2PP001: 2P* -51.118366784 Ry :2P 001: 2P -50.200938521 Ry :3S 001: 3S -6.085408384 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.104 0.000 0.000 425.104 :1S 002: 1S -860.325497513 Ry :2S 002: 2S -108.457621100 Ry :2PP002: 2P* -96.814211739 Ry :2P 002: 2P -94.126922235 Ry :3S 002: 3S -13.214211858 Ry :3PP002: 3P* -9.303152646 Ry :3P 002: 3P -8.934091883 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.266001073 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838967 0.000000 14883.126037 14888.965004 :RTO002: 2 39.079212 0.000000 34991.586345 35030.665556 :RTO003: 3 50.243884 0.000000 823.005089 873.248973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0000896 for atom 1 spin 1) 0.0000534 :BIG check (qbig,qrms,qtot) 0.299D-04 0.426D-04 0.534D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00388 DISTAN 0.0000664 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000647 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.8301 Expected 0.3627 Next 0.4668 All 0.7794 :INFO : Bounds 0.354D-01 0.200D+00 0.214D+00 0.354D-01 :DIRM : MEMORY 8/8 RESCALE 3.179 RED 0.830 PRED 0.363 NEXT 0.467 :INFO : DMIXM and Projections 0.354D-01 0.467D+00 :DIRP : |BROYD|= 0.750D-04 |PRATT|= 0.338D-04 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.118D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.298 0.000 0.000 -117.298 partial forces :FOR003: 3.ATOM 97.522 0.000 0.000 -97.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.298 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.298000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.522000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20830 *10**21 V / m**2 V20 TOT/SRF= 0.18039 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10415 0.00000 0.00000 -0.10415 0.00000 0.00000 0.00000 -0.10415 0.00000 0.00000 -0.10415 0.00000 0.00000 0.00000 0.20830 0.00000 0.00000 0.20830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74806 *10**21 V / m**2 V20 TOT/SRF= -1.51386 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87403 0.00000 0.00000 0.87403 0.00000 0.00000 0.00000 0.87403 0.00000 0.00000 0.87403 0.00000 0.00000 0.00000 -1.74806 0.00000 0.00000 -1.74806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51110 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51110 0.00000 0.00000 -0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.538 0.000 0.000 -542.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.213 0.000 0.000 -156.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899582E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899582E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274757E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274757E-01 :DEN : DENSITY INTEGRALS = -6269.138790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41199 -0.39352 v5,v5c,v5x -1.31602 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970776 -3.5970776 -3.5918746 -3.5918746 -3.5869369 :EIG00006: -3.5858024 -3.4738526 -3.4735715 -2.2207126 -2.2205977 :EIG00011: -2.2200032 -2.2199819 -2.2199559 -2.2199559 -2.2198657 :EIG00016: -2.2198657 -2.2189692 -2.2189310 -1.4116536 -1.4116536 :EIG00021: -1.4104251 -1.4100662 -1.4100662 -1.4087820 -0.5270417 :EIG00026: -0.4353831 -0.0143247 0.0532106 0.0978034 0.0978034 :EIG00031: 0.1387695 0.1765813 0.1765813 0.2459353 0.2478719 :EIG00036: 0.2869256 0.3135546 0.3135546 0.3300179 0.4281247 :EIG00041: 0.4752756 0.5163749 0.5163749 0.6300912 0.6611370 :EIG00046: 0.7265507 0.7983247 0.7983247 0.8242893 0.9734780 :EIG00051: 1.0542320 1.1097726 1.1259608 1.1259608 1.1567227 :EIG00056: 1.1567227 1.2009960 1.2391301 1.2898456 1.4046488 :EIG00061: 1.4046488 1.4630260 1.4630260 1.4714172 1.5007699 :EIG00066: 1.5787805 1.5993823 1.6441989 1.6441989 1.7027746 :EIG00071: 1.7305993 1.8856606 1.9289739 1.9375128 1.9375128 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136470 2.00000000 :BAN00031: 31 0.107384 0.179220 2.00000000 :BAN00032: 32 0.126230 0.179220 2.00000000 :BAN00033: 33 0.158848 0.212208 2.00000000 :BAN00034: 34 0.182608 0.247200 2.00000000 :BAN00035: 35 0.188271 0.284115 2.00000000 :BAN00036: 36 0.189487 0.286932 2.00000000 :BAN00037: 37 0.238519 0.315356 1.92237183 :BAN00038: 38 0.238519 0.315793 1.89215963 :BAN00039: 39 0.268264 0.406306 0.10468512 :BAN00040: 40 0.268460 0.429870 0.08078343 :BAN00041: 41 0.351695 0.512947 0.00000000 :BAN00042: 42 0.351695 0.516375 0.00000000 :BAN00043: 43 0.515075 0.681170 0.00000000 :BAN00044: 44 0.538903 0.751362 0.00000000 :BAN00045: 45 0.615252 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.243849 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728651 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489590 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985572840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492514378 Ry :2S 001: 2S -59.416093582 Ry :2PP001: 2P* -51.118369755 Ry :2P 001: 2P -50.200941472 Ry :3S 001: 3S -6.085407402 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.179 0.000 0.000 425.179 :1S 002: 1S -860.325490554 Ry :2S 002: 2S -108.457614576 Ry :2PP002: 2P* -96.814205108 Ry :2P 002: 2P -94.126915618 Ry :3S 002: 3S -13.214207528 Ry :3PP002: 3P* -9.303148335 Ry :3P 002: 3P -8.934087615 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.266001399 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838951 0.000000 14883.126771 14888.965722 :RTO002: 2 39.079160 0.000000 34991.585713 35030.664873 :RTO003: 3 50.243899 0.000000 823.005106 873.249004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0000979 for atom 1 spin 1) 0.0000542 :BIG check (qbig,qrms,qtot) 0.326D-04 0.447D-04 0.542D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00392 DISTAN 0.0000643 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000603 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.9504 Expected 0.4668 Next 0.4886 All 0.9349 :INFO : Bounds 0.379D-01 0.200D+00 0.205D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 3.176 RED 0.950 PRED 0.467 NEXT 0.489 :INFO : DMIXM and Projections 0.379D-01 0.489D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.349D-04 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.118D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479032 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.359 0.000 0.000 -117.359 partial forces :FOR003: 3.ATOM 97.560 0.000 0.000 -97.560 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.359 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.560 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.560000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20808 *10**21 V / m**2 V20 TOT/SRF= 0.18020 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10404 0.00000 0.00000 -0.10404 0.00000 0.00000 0.00000 -0.10404 0.00000 0.00000 -0.10404 0.00000 0.00000 0.00000 0.20808 0.00000 0.00000 0.20808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74659 *10**21 V / m**2 V20 TOT/SRF= -1.51259 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87330 0.00000 0.00000 0.87330 0.00000 0.00000 0.00000 0.87330 0.00000 0.00000 0.87330 0.00000 0.00000 0.00000 -1.74659 0.00000 0.00000 -1.74659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51113 *10**21 V / m**2 V20 TOT/SRF= -0.44265 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51113 0.00000 0.00000 -0.51113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.162 0.000 0.000 -543.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.325 0.000 0.000 -156.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274816E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274816E-01 :DEN : DENSITY INTEGRALS = -6269.138733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41198 -0.39351 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970748 -3.5970748 -3.5918717 -3.5918717 -3.5869406 :EIG00006: -3.5858061 -3.4738504 -3.4735693 -2.2207141 -2.2205991 :EIG00011: -2.2200046 -2.2199833 -2.2199585 -2.2199585 -2.2198683 :EIG00016: -2.2198683 -2.2189722 -2.2189341 -1.4116514 -1.4116514 :EIG00021: -1.4104228 -1.4100639 -1.4100639 -1.4087797 -0.5270422 :EIG00026: -0.4353829 -0.0143246 0.0532114 0.0978034 0.0978034 :EIG00031: 0.1387717 0.1765813 0.1765813 0.2459339 0.2478709 :EIG00036: 0.2869285 0.3135547 0.3135547 0.3300209 0.4281255 :EIG00041: 0.4752777 0.5163763 0.5163763 0.6300928 0.6611383 :EIG00046: 0.7265525 0.7983253 0.7983253 0.8242882 0.9734819 :EIG00051: 1.0542338 1.1097741 1.1259609 1.1259609 1.1567237 :EIG00056: 1.1567237 1.2009982 1.2391324 1.2898437 1.4046497 :EIG00061: 1.4046497 1.4630273 1.4630273 1.4714207 1.5007709 :EIG00066: 1.5787807 1.5993835 1.6442000 1.6442000 1.7027771 :EIG00071: 1.7305989 1.8856625 1.9289746 1.9375128 1.9375128 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136472 2.00000000 :BAN00031: 31 0.107385 0.179220 2.00000000 :BAN00032: 32 0.126231 0.179220 2.00000000 :BAN00033: 33 0.158848 0.212209 2.00000000 :BAN00034: 34 0.182608 0.247198 2.00000000 :BAN00035: 35 0.188270 0.284115 2.00000000 :BAN00036: 36 0.189487 0.286935 2.00000000 :BAN00037: 37 0.238518 0.315356 1.92237577 :BAN00038: 38 0.238518 0.315793 1.89216039 :BAN00039: 39 0.268263 0.406307 0.10468369 :BAN00040: 40 0.268459 0.429870 0.08078015 :BAN00041: 41 0.351695 0.512948 0.00000000 :BAN00042: 42 0.351695 0.516376 0.00000000 :BAN00043: 43 0.515076 0.681173 0.00000000 :BAN00044: 44 0.538905 0.751361 0.00000000 :BAN00045: 45 0.615253 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2590 1.2025 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.241914 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728988 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489607 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985562770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492511969 Ry :2S 001: 2S -59.416091963 Ry :2PP001: 2P* -51.118368029 Ry :2P 001: 2P -50.200939757 Ry :3S 001: 3S -6.085406683 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.545 0.000 0.000 425.545 :1S 002: 1S -860.325495296 Ry :2S 002: 2S -108.457618569 Ry :2PP002: 2P* -96.814209226 Ry :2P 002: 2P -94.126919719 Ry :3S 002: 3S -13.214210022 Ry :3PP002: 3P* -9.303150787 Ry :3P 002: 3P -8.934090030 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.679 0.000 0.000 58.679 :1S 003: 1S -75.265997569 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838956 0.000000 14883.127604 14888.966559 :RTO002: 2 39.079171 0.000000 34991.584859 35030.664030 :RTO003: 3 50.243865 0.000000 823.005088 873.248953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773940 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479032 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000177 :DIS : CHARGE DISTANCE ( 0.0000937 for atom 1 spin 1) 0.0000521 :BIG check (qbig,qrms,qtot) 0.312D-04 0.430D-04 0.521D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00400 DISTAN 0.0000624 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000571 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.9582 Expected 0.4886 Next 0.4960 All 0.9477 :INFO : Bounds 0.399D-01 0.200D+00 0.202D+00 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.172 RED 0.958 PRED 0.489 NEXT 0.496 :INFO : DMIXM and Projections 0.399D-01 0.496D+00 :DIRP : |BROYD|= 0.712D-04 |PRATT|= 0.357D-04 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.118D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804869 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.617 0.000 0.000 -117.617 partial forces :FOR003: 3.ATOM 97.646 0.000 0.000 -97.646 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.617 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.646 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.646000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30673E+00 :EFG001: EFG = 0.20682 *10**21 V / m**2 V20 TOT/SRF= 0.17911 -0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10341 0.00000 0.00000 -0.10341 0.00000 0.00000 0.00000 -0.10341 0.00000 0.00000 -0.10341 0.00000 0.00000 0.00000 0.20682 0.00000 0.00000 0.20682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74554 *10**21 V / m**2 V20 TOT/SRF= -1.51168 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87277 0.00000 0.00000 0.87277 0.00000 0.00000 0.00000 0.87277 0.00000 0.00000 0.87277 0.00000 0.00000 0.00000 -1.74554 0.00000 0.00000 -1.74554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51112 *10**21 V / m**2 V20 TOT/SRF= -0.44265 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51112 0.00000 0.00000 -0.51112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.545 0.000 0.000 -543.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.389 0.000 0.000 -156.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274836E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274836E-01 :DEN : DENSITY INTEGRALS = -6269.138588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31603 -0.56184 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970746 -3.5970746 -3.5918715 -3.5918715 -3.5869407 :EIG00006: -3.5858063 -3.4738459 -3.4735648 -2.2207178 -2.2206028 :EIG00011: -2.2200083 -2.2199869 -2.2199631 -2.2199631 -2.2198728 :EIG00016: -2.2198728 -2.2189770 -2.2189389 -1.4116468 -1.4116468 :EIG00021: -1.4104183 -1.4100594 -1.4100594 -1.4087752 -0.5270438 :EIG00026: -0.4353839 -0.0143252 0.0532099 0.0978030 0.0978030 :EIG00031: 0.1387707 0.1765807 0.1765807 0.2459341 0.2478714 :EIG00036: 0.2869282 0.3135545 0.3135545 0.3300205 0.4281255 :EIG00041: 0.4752791 0.5163771 0.5163771 0.6300930 0.6611394 :EIG00046: 0.7265543 0.7983257 0.7983257 0.8242876 0.9734848 :EIG00051: 1.0542351 1.1097750 1.1259600 1.1259600 1.1567245 :EIG00056: 1.1567245 1.2009997 1.2391336 1.2898437 1.4046507 :EIG00061: 1.4046507 1.4630284 1.4630284 1.4714236 1.5007707 :EIG00066: 1.5787809 1.5993845 1.6442016 1.6442016 1.7027790 :EIG00071: 1.7305989 1.8856635 1.9289752 1.9375127 1.9375127 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136472 2.00000000 :BAN00031: 31 0.107384 0.179218 2.00000000 :BAN00032: 32 0.126230 0.179218 2.00000000 :BAN00033: 33 0.158848 0.212209 2.00000000 :BAN00034: 34 0.182607 0.247198 2.00000000 :BAN00035: 35 0.188270 0.284116 2.00000000 :BAN00036: 36 0.189487 0.286934 2.00000000 :BAN00037: 37 0.238518 0.315356 1.92237704 :BAN00038: 38 0.238518 0.315793 1.89216183 :BAN00039: 39 0.268263 0.406307 0.10468135 :BAN00040: 40 0.268459 0.429870 0.08077979 :BAN00041: 41 0.351695 0.512949 0.00000000 :BAN00042: 42 0.351695 0.516377 0.00000000 :BAN00043: 43 0.515077 0.681175 0.00000000 :BAN00044: 44 0.538906 0.751361 0.00000000 :BAN00045: 45 0.615254 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2590 1.2025 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.241760 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729266 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489608 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985589226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509198 Ry :2S 001: 2S -59.416089891 Ry :2PP001: 2P* -51.118365856 Ry :2P 001: 2P -50.200937595 Ry :3S 001: 3S -6.085406412 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.774 0.000 0.000 425.774 :1S 002: 1S -860.325501976 Ry :2S 002: 2S -108.457624470 Ry :2PP002: 2P* -96.814215250 Ry :2P 002: 2P -94.126925726 Ry :3S 002: 3S -13.214214576 Ry :3PP002: 3P* -9.303155294 Ry :3P 002: 3P -8.934094500 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.691 0.000 0.000 58.691 :1S 003: 1S -75.265990526 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838970 0.000000 14883.127458 14888.966428 :RTO002: 2 39.079221 0.000000 34991.584275 35030.663496 :RTO003: 3 50.243799 0.000000 823.005053 873.248852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804869 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0000859 for atom 1 spin 1) 0.0000496 :BIG check (qbig,qrms,qtot) 0.286D-04 0.403D-04 0.496D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00406 DISTAN 0.0000597 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000538 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9500 Expected 0.4960 Next 0.3449 All 0.9441 :INFO : Bounds 0.423D-01 0.200D+00 0.290D+00 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 3.163 RED 0.950 PRED 0.496 NEXT 0.345 :INFO : DMIXM and Projections 0.423D-01 0.345D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.361D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.118D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.771 0.000 0.000 -117.771 partial forces :FOR003: 3.ATOM 97.698 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.698000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20053 *10**21 V / m**2 V20 TOT/SRF= 0.17366 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10026 0.00000 0.00000 -0.10026 0.00000 0.00000 0.00000 -0.10026 0.00000 0.00000 -0.10026 0.00000 0.00000 0.00000 0.20053 0.00000 0.00000 0.20053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74022 *10**21 V / m**2 V20 TOT/SRF= -1.50708 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87011 0.00000 0.00000 0.87011 0.00000 0.00000 0.00000 0.87011 0.00000 0.00000 0.87011 0.00000 0.00000 0.00000 -1.74022 0.00000 0.00000 -1.74022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51097 *10**21 V / m**2 V20 TOT/SRF= -0.44251 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51097 0.00000 0.00000 -0.51097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.547 0.000 0.000 -544.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.615 0.000 0.000 -156.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180125E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180125E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274824E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274824E-01 :DEN : DENSITY INTEGRALS = -6269.138834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31607 -0.56189 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970766 -3.5970766 -3.5918734 -3.5918734 -3.5869292 :EIG00006: -3.5857947 -3.4738307 -3.4735495 -2.2207230 -2.2206081 :EIG00011: -2.2200138 -2.2199924 -2.2199721 -2.2199721 -2.2198819 :EIG00016: -2.2198819 -2.2189873 -2.2189492 -1.4116312 -1.4116312 :EIG00021: -1.4104034 -1.4100438 -1.4100438 -1.4087603 -0.5270477 :EIG00026: -0.4353848 -0.0143284 0.0532015 0.0978055 0.0978055 :EIG00031: 0.1387615 0.1765814 0.1765814 0.2459426 0.2478787 :EIG00036: 0.2869222 0.3135569 0.3135569 0.3300135 0.4281249 :EIG00041: 0.4752829 0.5163834 0.5163834 0.6300942 0.6611450 :EIG00046: 0.7265659 0.7983258 0.7983258 0.8242880 0.9734896 :EIG00051: 1.0542375 1.1097769 1.1259574 1.1259574 1.1567269 :EIG00056: 1.1567269 1.2010063 1.2391400 1.2898462 1.4046558 :EIG00061: 1.4046558 1.4630357 1.4630357 1.4714327 1.5007705 :EIG00066: 1.5787813 1.5993924 1.6442060 1.6442060 1.7027842 :EIG00071: 1.7305991 1.8856650 1.9289782 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136474 2.00000000 :BAN00031: 31 0.107386 0.179212 2.00000000 :BAN00032: 32 0.126228 0.179212 2.00000000 :BAN00033: 33 0.158847 0.212205 2.00000000 :BAN00034: 34 0.182606 0.247206 2.00000000 :BAN00035: 35 0.188269 0.284123 2.00000000 :BAN00036: 36 0.189489 0.286928 2.00000000 :BAN00037: 37 0.238521 0.315358 1.92237529 :BAN00038: 38 0.238521 0.315795 1.89216880 :BAN00039: 39 0.268268 0.406310 0.10466954 :BAN00040: 40 0.268464 0.429869 0.08078637 :BAN00041: 41 0.351694 0.512955 0.00000000 :BAN00042: 42 0.351694 0.516383 0.00000000 :BAN00043: 43 0.515080 0.681182 0.00000000 :BAN00044: 44 0.538911 0.751361 0.00000000 :BAN00045: 45 0.615260 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245723 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.730261 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489580 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985488354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492491314 Ry :2S 001: 2S -59.416076461 Ry :2PP001: 2P* -51.118351832 Ry :2P 001: 2P -50.200923639 Ry :3S 001: 3S -6.085403176 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.440 0.000 0.000 426.440 :1S 002: 1S -860.325507881 Ry :2S 002: 2S -108.457629982 Ry :2PP002: 2P* -96.814220692 Ry :2P 002: 2P -94.126931177 Ry :3S 002: 3S -13.214223176 Ry :3PP002: 3P* -9.303163777 Ry :3P 002: 3P -8.934102996 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.712 0.000 0.000 58.712 :1S 003: 1S -75.265969464 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839042 0.000000 14883.123108 14888.962151 :RTO002: 2 39.079361 0.000000 34991.582871 35030.662233 :RTO003: 3 50.243588 0.000000 823.004827 873.248416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0000501 for atom 1 spin 1) 0.0000381 :BIG check (qbig,qrms,qtot) 0.167D-04 0.281D-04 0.381D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000346 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.6251 Expected 0.3449 Next 0.3968 All 0.6402 :INFO : Bounds 0.661D-01 0.200D+00 0.252D+00 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 3.164 RED 0.625 PRED 0.345 NEXT 0.397 :INFO : DMIXM and Projections 0.661D-01 0.397D+00 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.342D-04 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.545D-03 |PRATT|= 0.118D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478818 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.107 0.000 0.000 -118.107 partial forces :FOR003: 3.ATOM 97.903 0.000 0.000 -97.903 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.107 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.903 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.903000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20128 *10**21 V / m**2 V20 TOT/SRF= 0.17432 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10064 0.00000 0.00000 -0.10064 0.00000 0.00000 0.00000 -0.10064 0.00000 0.00000 -0.10064 0.00000 0.00000 0.00000 0.20128 0.00000 0.00000 0.20128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73680 *10**21 V / m**2 V20 TOT/SRF= -1.50411 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86840 0.00000 0.00000 0.86840 0.00000 0.00000 0.00000 0.86840 0.00000 0.00000 0.86840 0.00000 0.00000 0.00000 -1.73680 0.00000 0.00000 -1.73680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51084 *10**21 V / m**2 V20 TOT/SRF= -0.44240 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25542 0.00000 0.00000 0.25542 0.00000 0.00000 0.00000 0.25542 0.00000 0.00000 0.25542 0.00000 0.00000 0.00000 -0.51084 0.00000 0.00000 -0.51084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.891 0.000 0.000 -544.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.726 0.000 0.000 -156.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274826E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274826E-01 :DEN : DENSITY INTEGRALS = -6269.139645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41198 -0.39350 v5,v5c,v5x -1.31608 -0.56191 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970732 -3.5970732 -3.5918700 -3.5918700 -3.5869240 :EIG00006: -3.5857895 -3.4738345 -3.4735534 -2.2207142 -2.2205992 :EIG00011: -2.2200051 -2.2199837 -2.2199653 -2.2199653 -2.2198751 :EIG00016: -2.2198751 -2.2189813 -2.2189431 -1.4116350 -1.4116350 :EIG00021: -1.4104075 -1.4100475 -1.4100475 -1.4087645 -0.5270450 :EIG00026: -0.4353810 -0.0143291 0.0532018 0.0978095 0.0978095 :EIG00031: 0.1387622 0.1765852 0.1765852 0.2459477 0.2478819 :EIG00036: 0.2869248 0.3135604 0.3135604 0.3300151 0.4281261 :EIG00041: 0.4752836 0.5163885 0.5163885 0.6300976 0.6611470 :EIG00046: 0.7265719 0.7983250 0.7983250 0.8242889 0.9734862 :EIG00051: 1.0542366 1.1097773 1.1259585 1.1259585 1.1567274 :EIG00056: 1.1567274 1.2010098 1.2391447 1.2898460 1.4046576 :EIG00061: 1.4046576 1.4630395 1.4630395 1.4714327 1.5007726 :EIG00066: 1.5787814 1.5993970 1.6442040 1.6442040 1.7027849 :EIG00071: 1.7305981 1.8856649 1.9289794 1.9375121 1.9375121 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136478 2.00000000 :BAN00031: 31 0.107389 0.179211 2.00000000 :BAN00032: 32 0.126231 0.179211 2.00000000 :BAN00033: 33 0.158851 0.212207 2.00000000 :BAN00034: 34 0.182609 0.247211 2.00000000 :BAN00035: 35 0.188271 0.284128 2.00000000 :BAN00036: 36 0.189492 0.286931 2.00000000 :BAN00037: 37 0.238524 0.315362 1.92237374 :BAN00038: 38 0.238524 0.315798 1.89216788 :BAN00039: 39 0.268272 0.406313 0.10466411 :BAN00040: 40 0.268468 0.429870 0.08078633 :BAN00041: 41 0.351697 0.512960 0.00000000 :BAN00042: 42 0.351697 0.516388 0.00000000 :BAN00043: 43 0.515081 0.681183 0.00000000 :BAN00044: 44 0.538910 0.751362 0.00000000 :BAN00045: 45 0.615262 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.246187 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.730657 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489570 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985275729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492476106 Ry :2S 001: 2S -59.416065447 Ry :2PP001: 2P* -51.118340253 Ry :2P 001: 2P -50.200912115 Ry :3S 001: 3S -6.085398903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.713 0.000 0.000 426.713 :1S 002: 1S -860.325494027 Ry :2S 002: 2S -108.457617614 Ry :2PP002: 2P* -96.814208006 Ry :2P 002: 2P -94.126918533 Ry :3S 002: 3S -13.214215578 Ry :3PP002: 3P* -9.303156198 Ry :3P 002: 3P -8.934095500 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.719 0.000 0.000 58.719 :1S 003: 1S -75.265978851 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839066 0.000000 14883.120790 14888.959856 :RTO002: 2 39.079276 0.000000 34991.583168 35030.662444 :RTO003: 3 50.243659 0.000000 823.004723 873.248382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478818 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0000326 for atom 1 spin 1) 0.0000262 :BIG check (qbig,qrms,qtot) 0.109D-04 0.194D-04 0.262D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00432 DISTAN 0.0000243 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000246 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.6919 Expected 0.3968 Next 0.3807 All 0.7076 :INFO : Bounds 0.934D-01 0.200D+00 0.263D+00 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 3.165 RED 0.692 PRED 0.397 NEXT 0.381 :INFO : DMIXM and Projections 0.934D-01 0.381D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.325D-04 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.118D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.178 0.000 0.000 -118.178 partial forces :FOR003: 3.ATOM 98.007 0.000 0.000 -98.007 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.178 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.007 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.178000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.007000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20463 *10**21 V / m**2 V20 TOT/SRF= 0.17722 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10232 0.00000 0.00000 -0.10232 0.00000 0.00000 0.00000 -0.10232 0.00000 0.00000 -0.10232 0.00000 0.00000 0.00000 0.20463 0.00000 0.00000 0.20463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73485 *10**21 V / m**2 V20 TOT/SRF= -1.50242 -0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86742 0.00000 0.00000 0.86742 0.00000 0.00000 0.00000 0.86742 0.00000 0.00000 0.86742 0.00000 0.00000 0.00000 -1.73485 0.00000 0.00000 -1.73485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51077 *10**21 V / m**2 V20 TOT/SRF= -0.44234 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 -0.51077 0.00000 0.00000 -0.51077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.821 0.000 0.000 -544.821 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.718 0.000 0.000 -156.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904387E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274820E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274820E-01 :DEN : DENSITY INTEGRALS = -6269.140233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41197 -0.39350 v5,v5c,v5x -1.31608 -0.56191 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970696 -3.5970696 -3.5918664 -3.5918664 -3.5869250 :EIG00006: -3.5857905 -3.4738419 -3.4735608 -2.2207049 -2.2205900 :EIG00011: -2.2199959 -2.2199746 -2.2199566 -2.2199566 -2.2198664 :EIG00016: -2.2198664 -2.2189728 -2.2189346 -1.4116424 -1.4116424 :EIG00021: -1.4104151 -1.4100549 -1.4100549 -1.4087720 -0.5270414 :EIG00026: -0.4353773 -0.0143285 0.0532050 0.0978113 0.0978113 :EIG00031: 0.1387658 0.1765876 0.1765876 0.2459477 0.2478811 :EIG00036: 0.2869293 0.3135619 0.3135619 0.3300185 0.4281277 :EIG00041: 0.4752828 0.5163903 0.5163903 0.6301001 0.6611459 :EIG00046: 0.7265722 0.7983247 0.7983247 0.8242898 0.9734807 :EIG00051: 1.0542350 1.1097770 1.1259600 1.1259600 1.1567272 :EIG00056: 1.1567272 1.2010103 1.2391459 1.2898464 1.4046576 :EIG00061: 1.4046576 1.4630400 1.4630400 1.4714286 1.5007741 :EIG00066: 1.5787817 1.5993978 1.6442010 1.6442010 1.7027830 :EIG00071: 1.7305976 1.8856640 1.9289794 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083840 0.136481 2.00000000 :BAN00031: 31 0.107391 0.179213 2.00000000 :BAN00032: 32 0.126234 0.179213 2.00000000 :BAN00033: 33 0.158854 0.212209 2.00000000 :BAN00034: 34 0.182610 0.247211 2.00000000 :BAN00035: 35 0.188272 0.284127 2.00000000 :BAN00036: 36 0.189493 0.286935 2.00000000 :BAN00037: 37 0.238525 0.315363 1.92237392 :BAN00038: 38 0.238525 0.315800 1.89216515 :BAN00039: 39 0.268273 0.406315 0.10466282 :BAN00040: 40 0.268469 0.429872 0.08078231 :BAN00041: 41 0.351698 0.512962 0.00000000 :BAN00042: 42 0.351698 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681181 0.00000000 :BAN00044: 44 0.538907 0.751363 0.00000000 :BAN00045: 45 0.615262 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.244829 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.730573 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489565 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985130803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468799 Ry :2S 001: 2S -59.416060487 Ry :2PP001: 2P* -51.118334968 Ry :2P 001: 2P -50.200906859 Ry :3S 001: 3S -6.085396882 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.716 0.000 0.000 426.716 :1S 002: 1S -860.325481983 Ry :2S 002: 2S -108.457606396 Ry :2PP002: 2P* -96.814196639 Ry :2P 002: 2P -94.126907186 Ry :3S 002: 3S -13.214206342 Ry :3PP002: 3P* -9.303147016 Ry :3P 002: 3P -8.934086370 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.713 0.000 0.000 58.713 :1S 003: 1S -75.265992039 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839069 0.000000 14883.120006 14888.959074 :RTO002: 2 39.079147 0.000000 34991.584110 35030.663257 :RTO003: 3 50.243774 0.000000 823.004695 873.248469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0000325 for atom 1 spin 1) 0.0000218 :BIG check (qbig,qrms,qtot) 0.108D-04 0.163D-04 0.218D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00429 DISTAN 0.0000173 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000184 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.7301 Expected 0.3807 Next 0.2172 All 0.7450 :INFO : Bounds 0.125D+00 0.200D+00 0.460D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.178 RED 0.730 PRED 0.381 NEXT 0.217 :INFO : DMIXM and Projections 0.125D+00 0.217D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.312D-04 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.118D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478963 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.105 0.000 0.000 -118.105 partial forces :FOR003: 3.ATOM 98.005 0.000 0.000 -98.005 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.105 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.005 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.005000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20563 *10**21 V / m**2 V20 TOT/SRF= 0.17808 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10282 0.00000 0.00000 -0.10282 0.00000 0.00000 0.00000 -0.10282 0.00000 0.00000 -0.10282 0.00000 0.00000 0.00000 0.20563 0.00000 0.00000 0.20563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73476 *10**21 V / m**2 V20 TOT/SRF= -1.50235 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86738 0.00000 0.00000 0.86738 0.00000 0.00000 0.00000 0.86738 0.00000 0.00000 0.86738 0.00000 0.00000 0.00000 -1.73476 0.00000 0.00000 -1.73476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51078 *10**21 V / m**2 V20 TOT/SRF= -0.44235 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25539 0.00000 0.00000 0.25539 0.00000 0.00000 0.00000 0.25539 0.00000 0.00000 0.25539 0.00000 0.00000 0.00000 -0.51078 0.00000 0.00000 -0.51078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.305 0.000 0.000 -544.305 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.545 0.000 0.000 -156.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274774E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274774E-01 :DEN : DENSITY INTEGRALS = -6269.140329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31607 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970677 -3.5970677 -3.5918645 -3.5918645 -3.5869266 :EIG00006: -3.5857921 -3.4738379 -3.4735568 -2.2207047 -2.2205898 :EIG00011: -2.2199957 -2.2199744 -2.2199550 -2.2199550 -2.2198647 :EIG00016: -2.2198647 -2.2189708 -2.2189326 -1.4116383 -1.4116383 :EIG00021: -1.4104109 -1.4100509 -1.4100509 -1.4087679 -0.5270408 :EIG00026: -0.4353773 -0.0143266 0.0532077 0.0978101 0.0978101 :EIG00031: 0.1387679 0.1765869 0.1765869 0.2459448 0.2478799 :EIG00036: 0.2869324 0.3135609 0.3135609 0.3300203 0.4281291 :EIG00041: 0.4752819 0.5163883 0.5163883 0.6300998 0.6611430 :EIG00046: 0.7265664 0.7983266 0.7983266 0.8242912 0.9734790 :EIG00051: 1.0542355 1.1097771 1.1259591 1.1259591 1.1567281 :EIG00056: 1.1567281 1.2010079 1.2391418 1.2898515 1.4046574 :EIG00061: 1.4046574 1.4630369 1.4630369 1.4714248 1.5007729 :EIG00066: 1.5787836 1.5993946 1.6442021 1.6442021 1.7027804 :EIG00071: 1.7305999 1.8856630 1.9289792 1.9375139 1.9375139 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179216 2.00000000 :BAN00032: 32 0.126234 0.179216 2.00000000 :BAN00033: 33 0.158854 0.212210 2.00000000 :BAN00034: 34 0.182610 0.247208 2.00000000 :BAN00035: 35 0.188272 0.284125 2.00000000 :BAN00036: 36 0.189492 0.286938 2.00000000 :BAN00037: 37 0.238524 0.315362 1.92238050 :BAN00038: 38 0.238524 0.315799 1.89217235 :BAN00039: 39 0.268272 0.406314 0.10467054 :BAN00040: 40 0.268469 0.429874 0.08078337 :BAN00041: 41 0.351698 0.512960 0.00000000 :BAN00042: 42 0.351698 0.516388 0.00000000 :BAN00043: 43 0.515080 0.681179 0.00000000 :BAN00044: 44 0.538908 0.751364 0.00000000 :BAN00045: 45 0.615262 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.243815 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.730098 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489562 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985032254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472110 Ry :2S 001: 2S -59.416061211 Ry :2PP001: 2P* -51.118335996 Ry :2P 001: 2P -50.200907858 Ry :3S 001: 3S -6.085396075 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.400 0.000 0.000 426.400 :1S 002: 1S -860.325485005 Ry :2S 002: 2S -108.457607884 Ry :2PP002: 2P* -96.814198404 Ry :2P 002: 2P -94.126908914 Ry :3S 002: 3S -13.214205135 Ry :3PP002: 3P* -9.303145834 Ry :3P 002: 3P -8.934085162 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.686 0.000 0.000 58.686 :1S 003: 1S -75.265981034 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839074 0.000000 14883.120401 14888.959475 :RTO002: 2 39.079116 0.000000 34991.584581 35030.663697 :RTO003: 3 50.243701 0.000000 823.004716 873.248417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479105 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478963 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 1 spin 1) 0.0000136 :BIG check (qbig,qrms,qtot) 0.767D-05 0.109D-04 0.136D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000074 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000095 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.4731 Expected 0.2172 Next 0.3944 All 0.5094 :INFO : Bounds 0.246D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.313 RED 0.473 PRED 0.217 NEXT 0.394 :INFO : DMIXM and Projections 0.200D+00 0.394D+00 :DIRP : |BROYD|= 0.878D-04 |PRATT|= 0.221D-04 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.379D-03 |PRATT|= 0.961D-04 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.905 0.000 0.000 -117.905 partial forces :FOR003: 3.ATOM 97.859 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.905 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.905000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.859000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20572 *10**21 V / m**2 V20 TOT/SRF= 0.17816 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10286 0.00000 0.00000 -0.10286 0.00000 0.00000 0.00000 -0.10286 0.00000 0.00000 -0.10286 0.00000 0.00000 0.00000 0.20572 0.00000 0.00000 0.20572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73448 *10**21 V / m**2 V20 TOT/SRF= -1.50210 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86724 0.00000 0.00000 0.86724 0.00000 0.00000 0.00000 0.86724 0.00000 0.00000 0.86724 0.00000 0.00000 0.00000 -1.73448 0.00000 0.00000 -1.73448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51080 *10**21 V / m**2 V20 TOT/SRF= -0.44237 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 -0.51080 0.00000 0.00000 -0.51080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.201 0.000 0.000 -544.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.492 0.000 0.000 -156.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905061E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :DEN : DENSITY INTEGRALS = -6269.140698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31607 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970648 -3.5970648 -3.5918615 -3.5918615 -3.5869266 :EIG00006: -3.5857920 -3.4738357 -3.4735546 -2.2207010 -2.2205860 :EIG00011: -2.2199920 -2.2199706 -2.2199508 -2.2199508 -2.2198606 :EIG00016: -2.2198606 -2.2189667 -2.2189285 -1.4116361 -1.4116361 :EIG00021: -1.4104087 -1.4100487 -1.4100487 -1.4087656 -0.5270396 :EIG00026: -0.4353760 -0.0143252 0.0532098 0.0978107 0.0978107 :EIG00031: 0.1387702 0.1765877 0.1765877 0.2459442 0.2478801 :EIG00036: 0.2869357 0.3135616 0.3135616 0.3300229 0.4281308 :EIG00041: 0.4752824 0.5163890 0.5163890 0.6301007 0.6611424 :EIG00046: 0.7265647 0.7983278 0.7983278 0.8242919 0.9734792 :EIG00051: 1.0542362 1.1097781 1.1259590 1.1259590 1.1567291 :EIG00056: 1.1567291 1.2010077 1.2391410 1.2898540 1.4046582 :EIG00061: 1.4046582 1.4630359 1.4630359 1.4714242 1.5007727 :EIG00066: 1.5787849 1.5993937 1.6442028 1.6442028 1.7027799 :EIG00071: 1.7306011 1.8856628 1.9289795 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136480 2.00000000 :BAN00031: 31 0.107391 0.179217 2.00000000 :BAN00032: 32 0.126235 0.179217 2.00000000 :BAN00033: 33 0.158855 0.212212 2.00000000 :BAN00034: 34 0.182611 0.247208 2.00000000 :BAN00035: 35 0.188272 0.284125 2.00000000 :BAN00036: 36 0.189493 0.286942 2.00000000 :BAN00037: 37 0.238525 0.315363 1.92238207 :BAN00038: 38 0.238525 0.315799 1.89217282 :BAN00039: 39 0.268274 0.406316 0.10467078 :BAN00040: 40 0.268470 0.429876 0.08078184 :BAN00041: 41 0.351700 0.512961 0.00000000 :BAN00042: 42 0.351700 0.516389 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3384 1.2591 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0992 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.242981 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6124 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.729931 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.489569 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984862376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8291584382 = 26.1215623761 sum_i Sigma_oo(i)*n(i)/2= 81.5910530782 *n/2= 81.6105416248 :EORB -0.702850426316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492473043 Ry :2S 001: 2S -59.416060066 Ry :2PP001: 2P* -51.118335098 Ry :2P 001: 2P -50.200906938 Ry :3S 001: 3S -6.085393999 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.329 0.000 0.000 426.329 :1S 002: 1S -860.325480742 Ry :2S 002: 2S -108.457603365 Ry :2PP002: 2P* -96.814193918 Ry :2P 002: 2P -94.126904424 Ry :3S 002: 3S -13.214201005 Ry :3PP002: 3P* -9.303141730 Ry :3P 002: 3P -8.934081078 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.679 0.000 0.000 58.679 :1S 003: 1S -75.265974818 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839084 0.000000 14883.120915 14888.959999 :RTO002: 2 39.079061 0.000000 34991.584402 35030.663462 :RTO003: 3 50.243662 0.000000 823.004737 873.248399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479080 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000100 for atom 1 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.332D-05 0.515D-05 0.667D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000050 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000029 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.5257 Expected 0.3944 Next 0.6484 All 0.3360 :INFO : Bounds 0.400D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 3.172 RED 0.526 PRED 0.394 NEXT 0.648 :INFO : DMIXM and Projections 0.154D+00 0.648D+00 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.111D-04 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.699D-04 |PRATT|= 0.248D-04 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.872 0.000 0.000 -117.872 partial forces :FOR003: 3.ATOM 97.813 0.000 0.000 -97.813 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.872 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.813 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.813000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20610 *10**21 V / m**2 V20 TOT/SRF= 0.17848 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10305 0.00000 0.00000 -0.10305 0.00000 0.00000 0.00000 -0.10305 0.00000 0.00000 -0.10305 0.00000 0.00000 0.00000 0.20610 0.00000 0.00000 0.20610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73513 *10**21 V / m**2 V20 TOT/SRF= -1.50266 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86756 0.00000 0.00000 0.86756 0.00000 0.00000 0.00000 0.86756 0.00000 0.00000 0.86756 0.00000 0.00000 0.00000 -1.73513 0.00000 0.00000 -1.73513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51081 *10**21 V / m**2 V20 TOT/SRF= -0.44238 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 -0.51081 0.00000 0.00000 -0.51081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.152 0.000 0.000 -544.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.471 0.000 0.000 -156.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274766E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274766E-01 :DEN : DENSITY INTEGRALS = -6269.140864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56190 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970633 -3.5970633 -3.5918600 -3.5918600 -3.5869255 :EIG00006: -3.5857909 -3.4738366 -3.4735555 -2.2206991 -2.2205841 :EIG00011: -2.2199901 -2.2199687 -2.2199487 -2.2199487 -2.2198585 :EIG00016: -2.2198585 -2.2189644 -2.2189262 -1.4116370 -1.4116370 :EIG00021: -1.4104095 -1.4100496 -1.4100496 -1.4087664 -0.5270394 :EIG00026: -0.4353755 -0.0143249 0.0532103 0.0978112 0.0978112 :EIG00031: 0.1387711 0.1765881 0.1765881 0.2459448 0.2478807 :EIG00036: 0.2869369 0.3135621 0.3135621 0.3300243 0.4281314 :EIG00041: 0.4752823 0.5163896 0.5163896 0.6301007 0.6611423 :EIG00046: 0.7265642 0.7983279 0.7983279 0.8242918 0.9734786 :EIG00051: 1.0542359 1.1097784 1.1259586 1.1259586 1.1567292 :EIG00056: 1.1567292 1.2010077 1.2391406 1.2898548 1.4046584 :EIG00061: 1.4046584 1.4630354 1.4630354 1.4714237 1.5007717 :EIG00066: 1.5787851 1.5993928 1.6442026 1.6442026 1.7027795 :EIG00071: 1.7306010 1.8856620 1.9289793 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136480 2.00000000 :BAN00031: 31 0.107392 0.179218 2.00000000 :BAN00032: 32 0.126236 0.179218 2.00000000 :BAN00033: 33 0.158855 0.212213 2.00000000 :BAN00034: 34 0.182611 0.247209 2.00000000 :BAN00035: 35 0.188272 0.284126 2.00000000 :BAN00036: 36 0.189493 0.286943 2.00000000 :BAN00037: 37 0.238526 0.315363 1.92238167 :BAN00038: 38 0.238526 0.315800 1.89217203 :BAN00039: 39 0.268275 0.406316 0.10467025 :BAN00040: 40 0.268471 0.429876 0.08078166 :BAN00041: 41 0.351701 0.512961 0.00000000 :BAN00042: 42 0.351701 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2607 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.280599 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730467 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490959 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986064008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472363 Ry :2S 001: 2S -59.416058282 Ry :2PP001: 2P* -51.118333427 Ry :2P 001: 2P -50.200905255 Ry :3S 001: 3S -6.085392519 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.289 0.000 0.000 426.289 :1S 002: 1S -860.325478428 Ry :2S 002: 2S -108.457601241 Ry :2PP002: 2P* -96.814191778 Ry :2P 002: 2P -94.126902286 Ry :3S 002: 3S -13.214198821 Ry :3PP002: 3P* -9.303139561 Ry :3P 002: 3P -8.934078912 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265975895 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838892 0.000000 14883.121411 14888.960302 :RTO002: 2 39.078726 0.000000 34991.584481 35030.663207 :RTO003: 3 50.243612 0.000000 823.004772 873.248384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0003989 for atom 1 spin 1) 0.0002271 :BIG check (qbig,qrms,qtot) 0.133D-03 0.189D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000728 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001214 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 31.0987 Expected 0.6484 Next 0.0250 All 37.5782 :INFO : Bounds 0.771D-01 0.200D+00 0.401D+01 0.771D-01 :DIRM : MEMORY 8/8 RESCALE 3.244 RED 31.099 PRED 0.648 NEXT 0.025 :INFO : DMIXM and Projections 0.771D-01 0.250D-01 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.823D-04 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.957D-04 |PRATT|= 0.469D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479022 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.863 0.000 0.000 -117.863 partial forces :FOR003: 3.ATOM 97.795 0.000 0.000 -97.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.863 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.795000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20619 *10**21 V / m**2 V20 TOT/SRF= 0.17857 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10310 0.00000 0.00000 -0.10310 0.00000 0.00000 0.00000 -0.10310 0.00000 0.00000 -0.10310 0.00000 0.00000 0.00000 0.20619 0.00000 0.00000 0.20619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73434 *10**21 V / m**2 V20 TOT/SRF= -1.50198 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 -1.73434 0.00000 0.00000 -1.73434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51080 *10**21 V / m**2 V20 TOT/SRF= -0.44236 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 -0.51080 0.00000 0.00000 -0.51080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.164 0.000 0.000 -544.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.483 0.000 0.000 -156.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274765E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274765E-01 :DEN : DENSITY INTEGRALS = -6269.140780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56190 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970629 -3.5970629 -3.5918597 -3.5918597 -3.5869255 :EIG00006: -3.5857910 -3.4738365 -3.4735554 -2.2207007 -2.2205857 :EIG00011: -2.2199917 -2.2199703 -2.2199505 -2.2199505 -2.2198603 :EIG00016: -2.2198603 -2.2189664 -2.2189282 -1.4116369 -1.4116369 :EIG00021: -1.4104094 -1.4100494 -1.4100494 -1.4087663 -0.5270392 :EIG00026: -0.4353757 -0.0143249 0.0532108 0.0978114 0.0978114 :EIG00031: 0.1387717 0.1765883 0.1765883 0.2459450 0.2478806 :EIG00036: 0.2869375 0.3135624 0.3135624 0.3300246 0.4281311 :EIG00041: 0.4752822 0.5163894 0.5163894 0.6301013 0.6611424 :EIG00046: 0.7265644 0.7983278 0.7983278 0.8242921 0.9734785 :EIG00051: 1.0542361 1.1097781 1.1259592 1.1259592 1.1567291 :EIG00056: 1.1567291 1.2010076 1.2391408 1.2898541 1.4046582 :EIG00061: 1.4046582 1.4630358 1.4630358 1.4714235 1.5007729 :EIG00066: 1.5787852 1.5993935 1.6442025 1.6442025 1.7027796 :EIG00071: 1.7306011 1.8856627 1.9289794 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136480 2.00000000 :BAN00031: 31 0.107392 0.179218 2.00000000 :BAN00032: 32 0.126236 0.179218 2.00000000 :BAN00033: 33 0.158855 0.212213 2.00000000 :BAN00034: 34 0.182612 0.247209 2.00000000 :BAN00035: 35 0.188273 0.284126 2.00000000 :BAN00036: 36 0.189493 0.286943 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92238072 :BAN00038: 38 0.238526 0.315800 1.89217058 :BAN00039: 39 0.268275 0.406316 0.10466966 :BAN00040: 40 0.268471 0.429876 0.08078095 :BAN00041: 41 0.351701 0.512961 0.00000000 :BAN00042: 42 0.351701 0.516389 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2607 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.280482 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730492 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986089015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470657 Ry :2S 001: 2S -59.416057775 Ry :2PP001: 2P* -51.118332782 Ry :2P 001: 2P -50.200904623 Ry :3S 001: 3S -6.085392401 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.310 0.000 0.000 426.310 :1S 002: 1S -860.325480975 Ry :2S 002: 2S -108.457603465 Ry :2PP002: 2P* -96.814194046 Ry :2P 002: 2P -94.126904548 Ry :3S 002: 3S -13.214200710 Ry :3PP002: 3P* -9.303141437 Ry :3P 002: 3P -8.934080779 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265975752 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838884 0.000000 14883.120907 14888.959791 :RTO002: 2 39.078750 0.000000 34991.584550 35030.663300 :RTO003: 3 50.243611 0.000000 823.004739 873.248350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479022 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0003951 for atom 1 spin 1) 0.0002242 :BIG check (qbig,qrms,qtot) 0.132D-03 0.187D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000713 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001197 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9822 Expected 0.0250 Next 0.0172 All 0.9856 :INFO : Bounds 0.782D-01 0.200D+00 0.581D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 3.329 RED 0.982 PRED 0.025 NEXT 0.017 :INFO : DMIXM and Projections 0.782D-01 0.172D-01 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.839D-04 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.469D-03 ANGLE= 143.3 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.854 0.000 0.000 -117.854 partial forces :FOR003: 3.ATOM 97.806 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.854 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.854000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.806000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20577 *10**21 V / m**2 V20 TOT/SRF= 0.17820 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10288 0.00000 0.00000 -0.10288 0.00000 0.00000 0.00000 -0.10288 0.00000 0.00000 -0.10288 0.00000 0.00000 0.00000 0.20577 0.00000 0.00000 0.20577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73559 *10**21 V / m**2 V20 TOT/SRF= -1.50307 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 -1.73559 0.00000 0.00000 -1.73559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51080 *10**21 V / m**2 V20 TOT/SRF= -0.44237 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 -0.51080 0.00000 0.00000 -0.51080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.227 0.000 0.000 -544.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.483 0.000 0.000 -156.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274765E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274765E-01 :DEN : DENSITY INTEGRALS = -6269.140920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970648 -3.5970648 -3.5918616 -3.5918616 -3.5869253 :EIG00006: -3.5857907 -3.4738365 -3.4735554 -2.2206976 -2.2205826 :EIG00011: -2.2199886 -2.2199672 -2.2199473 -2.2199473 -2.2198571 :EIG00016: -2.2198571 -2.2189631 -2.2189249 -1.4116368 -1.4116368 :EIG00021: -1.4104095 -1.4100494 -1.4100494 -1.4087664 -0.5270399 :EIG00026: -0.4353754 -0.0143255 0.0532084 0.0978106 0.0978106 :EIG00031: 0.1387688 0.1765875 0.1765875 0.2459447 0.2478808 :EIG00036: 0.2869347 0.3135614 0.3135614 0.3300224 0.4281313 :EIG00041: 0.4752826 0.5163901 0.5163901 0.6300998 0.6611424 :EIG00046: 0.7265652 0.7983277 0.7983277 0.8242914 0.9734786 :EIG00051: 1.0542356 1.1097787 1.1259577 1.1259577 1.1567292 :EIG00056: 1.1567292 1.2010082 1.2391410 1.2898555 1.4046590 :EIG00061: 1.4046590 1.4630356 1.4630356 1.4714243 1.5007700 :EIG00066: 1.5787847 1.5993925 1.6442027 1.6442027 1.7027798 :EIG00071: 1.7306007 1.8856612 1.9289794 1.9375147 1.9375147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136480 2.00000000 :BAN00031: 31 0.107391 0.179217 2.00000000 :BAN00032: 32 0.126235 0.179217 2.00000000 :BAN00033: 33 0.158854 0.212211 2.00000000 :BAN00034: 34 0.182610 0.247209 2.00000000 :BAN00035: 35 0.188271 0.284126 2.00000000 :BAN00036: 36 0.189492 0.286941 2.00000000 :BAN00037: 37 0.238525 0.315363 1.92238287 :BAN00038: 38 0.238525 0.315799 1.89217468 :BAN00039: 39 0.268274 0.406316 0.10467017 :BAN00040: 40 0.268470 0.429876 0.08078300 :BAN00041: 41 0.351700 0.512962 0.00000000 :BAN00042: 42 0.351700 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2608 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.281100 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730560 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490951 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986066786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492472932 Ry :2S 001: 2S -59.416058426 Ry :2PP001: 2P* -51.118333608 Ry :2P 001: 2P -50.200905433 Ry :3S 001: 3S -6.085393409 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.327 0.000 0.000 426.327 :1S 002: 1S -860.325475896 Ry :2S 002: 2S -108.457599173 Ry :2PP002: 2P* -96.814189638 Ry :2P 002: 2P -94.126900156 Ry :3S 002: 3S -13.214197332 Ry :3PP002: 3P* -9.303138076 Ry :3P 002: 3P -8.934077436 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265976713 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838908 0.000000 14883.121527 14888.960435 :RTO002: 2 39.078705 0.000000 34991.584429 35030.663134 :RTO003: 3 50.243613 0.000000 823.004787 873.248400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0004074 for atom 1 spin 1) 0.0002323 :BIG check (qbig,qrms,qtot) 0.136D-03 0.193D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000747 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001241 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 1.0424 Expected 0.0172 Next 0.0156 All 1.0370 :INFO : Bounds 0.755D-01 0.200D+00 0.643D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 3.426 RED 1.042 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.755D-01 0.156D-01 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.873D-04 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.864D-04 |PRATT|= 0.470D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.900 0.000 0.000 -117.900 partial forces :FOR003: 3.ATOM 97.806 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.900 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.900000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.806000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20608 *10**21 V / m**2 V20 TOT/SRF= 0.17847 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10304 0.00000 0.00000 -0.10304 0.00000 0.00000 0.00000 -0.10304 0.00000 0.00000 -0.10304 0.00000 0.00000 0.00000 0.20608 0.00000 0.00000 0.20608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73533 *10**21 V / m**2 V20 TOT/SRF= -1.50284 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86766 0.00000 0.00000 0.86766 0.00000 0.00000 0.00000 0.86766 0.00000 0.00000 0.86766 0.00000 0.00000 0.00000 -1.73533 0.00000 0.00000 -1.73533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51082 *10**21 V / m**2 V20 TOT/SRF= -0.44238 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 -0.51082 0.00000 0.00000 -0.51082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.167 0.000 0.000 -544.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.477 0.000 0.000 -156.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274768E-01 :DEN : DENSITY INTEGRALS = -6269.140915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56190 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970635 -3.5970635 -3.5918603 -3.5918603 -3.5869254 :EIG00006: -3.5857909 -3.4738371 -3.4735560 -2.2206980 -2.2205830 :EIG00011: -2.2199890 -2.2199676 -2.2199476 -2.2199476 -2.2198574 :EIG00016: -2.2198574 -2.2189633 -2.2189252 -1.4116375 -1.4116375 :EIG00021: -1.4104100 -1.4100501 -1.4100501 -1.4087669 -0.5270392 :EIG00026: -0.4353753 -0.0143250 0.0532101 0.0978113 0.0978113 :EIG00031: 0.1387708 0.1765882 0.1765882 0.2459449 0.2478807 :EIG00036: 0.2869366 0.3135621 0.3135621 0.3300240 0.4281314 :EIG00041: 0.4752824 0.5163898 0.5163898 0.6301006 0.6611424 :EIG00046: 0.7265646 0.7983278 0.7983278 0.8242918 0.9734786 :EIG00051: 1.0542358 1.1097785 1.1259586 1.1259586 1.1567291 :EIG00056: 1.1567291 1.2010078 1.2391408 1.2898548 1.4046585 :EIG00061: 1.4046585 1.4630355 1.4630355 1.4714238 1.5007715 :EIG00066: 1.5787850 1.5993928 1.6442024 1.6442024 1.7027796 :EIG00071: 1.7306009 1.8856619 1.9289793 1.9375149 1.9375149 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136480 2.00000000 :BAN00031: 31 0.107392 0.179218 2.00000000 :BAN00032: 32 0.126236 0.179218 2.00000000 :BAN00033: 33 0.158855 0.212213 2.00000000 :BAN00034: 34 0.182611 0.247209 2.00000000 :BAN00035: 35 0.188272 0.284126 2.00000000 :BAN00036: 36 0.189493 0.286943 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92238131 :BAN00038: 38 0.238526 0.315800 1.89217172 :BAN00039: 39 0.268275 0.406316 0.10466969 :BAN00040: 40 0.268471 0.429876 0.08078156 :BAN00041: 41 0.351701 0.512961 0.00000000 :BAN00042: 42 0.351701 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681179 0.00000000 :BAN00044: 44 0.538909 0.751365 0.00000000 :BAN00045: 45 0.615263 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2607 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.280687 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730483 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490960 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986051913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492473202 Ry :2S 001: 2S -59.416058786 Ry :2PP001: 2P* -51.118333976 Ry :2P 001: 2P -50.200905800 Ry :3S 001: 3S -6.085392650 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.295 0.000 0.000 426.295 :1S 002: 1S -860.325476370 Ry :2S 002: 2S -108.457599476 Ry :2PP002: 2P* -96.814189961 Ry :2P 002: 2P -94.126900476 Ry :3S 002: 3S -13.214197687 Ry :3PP002: 3P* -9.303138434 Ry :3P 002: 3P -8.934077797 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.677 0.000 0.000 58.677 :1S 003: 1S -75.265976936 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838893 0.000000 14883.121495 14888.960389 :RTO002: 2 39.078714 0.000000 34991.584444 35030.663158 :RTO003: 3 50.243621 0.000000 823.004780 873.248401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0003995 for atom 1 spin 1) 0.0002278 :BIG check (qbig,qrms,qtot) 0.133D-03 0.190D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00420 DISTAN 0.0000732 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001219 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9812 Expected 0.0156 Next 0.0105 All 0.9821 :INFO : Bounds 0.768D-01 0.200D+00 0.955D+01 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 0.981 PRED 0.016 NEXT 0.010 :INFO : DMIXM and Projections 0.768D-01 0.105D-01 :DIRP : |BROYD|= 0.407D-04 |PRATT|= 0.899D-04 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.470D-03 ANGLE= 151.5 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.872 0.000 0.000 -117.872 partial forces :FOR003: 3.ATOM 97.800 0.000 0.000 -97.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.872 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.800000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20587 *10**21 V / m**2 V20 TOT/SRF= 0.17828 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10293 0.00000 0.00000 -0.10293 0.00000 0.00000 0.00000 -0.10293 0.00000 0.00000 -0.10293 0.00000 0.00000 0.00000 0.20587 0.00000 0.00000 0.20587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73567 *10**21 V / m**2 V20 TOT/SRF= -1.50313 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 -1.73567 0.00000 0.00000 -1.73567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51076 *10**21 V / m**2 V20 TOT/SRF= -0.44233 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 -0.51076 0.00000 0.00000 -0.51076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.203 0.000 0.000 -544.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.460 0.000 0.000 -156.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :DEN : DENSITY INTEGRALS = -6269.140869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970659 -3.5970659 -3.5918626 -3.5918626 -3.5869259 :EIG00006: -3.5857914 -3.4738355 -3.4735544 -2.2206982 -2.2205832 :EIG00011: -2.2199892 -2.2199678 -2.2199479 -2.2199479 -2.2198576 :EIG00016: -2.2198576 -2.2189636 -2.2189254 -1.4116358 -1.4116358 :EIG00021: -1.4104087 -1.4100484 -1.4100484 -1.4087656 -0.5270407 :EIG00026: -0.4353758 -0.0143259 0.0532072 0.0978095 0.0978095 :EIG00031: 0.1387672 0.1765865 0.1765865 0.2459437 0.2478803 :EIG00036: 0.2869333 0.3135603 0.3135603 0.3300212 0.4281311 :EIG00041: 0.4752824 0.5163897 0.5163897 0.6300989 0.6611417 :EIG00046: 0.7265645 0.7983278 0.7983278 0.8242911 0.9734782 :EIG00051: 1.0542355 1.1097786 1.1259566 1.1259566 1.1567293 :EIG00056: 1.1567293 1.2010082 1.2391404 1.2898569 1.4046593 :EIG00061: 1.4046593 1.4630352 1.4630352 1.4714237 1.5007684 :EIG00066: 1.5787848 1.5993916 1.6442030 1.6442030 1.7027794 :EIG00071: 1.7306007 1.8856604 1.9289793 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083840 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179216 2.00000000 :BAN00032: 32 0.126233 0.179216 2.00000000 :BAN00033: 33 0.158853 0.212210 2.00000000 :BAN00034: 34 0.182609 0.247208 2.00000000 :BAN00035: 35 0.188269 0.284126 2.00000000 :BAN00036: 36 0.189491 0.286939 2.00000000 :BAN00037: 37 0.238524 0.315362 1.92238066 :BAN00038: 38 0.238524 0.315798 1.89217191 :BAN00039: 39 0.268273 0.406315 0.10466664 :BAN00040: 40 0.268469 0.429876 0.08078079 :BAN00041: 41 0.351699 0.512961 0.00000000 :BAN00042: 42 0.351699 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751364 0.00000000 :BAN00045: 45 0.615263 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2608 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.281210 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730578 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490938 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986101003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470853 Ry :2S 001: 2S -59.416056860 Ry :2PP001: 2P* -51.118331936 Ry :2P 001: 2P -50.200903770 Ry :3S 001: 3S -6.085394175 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.311 0.000 0.000 426.311 :1S 002: 1S -860.325478314 Ry :2S 002: 2S -108.457601273 Ry :2PP002: 2P* -96.814191817 Ry :2P 002: 2P -94.126902324 Ry :3S 002: 3S -13.214197949 Ry :3PP002: 3P* -9.303138684 Ry :3P 002: 3P -8.934078017 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265975643 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838925 0.000000 14883.121583 14888.960507 :RTO002: 2 39.078698 0.000000 34991.584637 35030.663335 :RTO003: 3 50.243599 0.000000 823.004789 873.248388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548516 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000541 :DIS : CHARGE DISTANCE ( 0.0004164 for atom 1 spin 1) 0.0002374 :BIG check (qbig,qrms,qtot) 0.139D-03 0.198D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000760 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001264 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0373 Expected 0.0105 Next 0.0119 All 1.0371 :INFO : Bounds 0.741D-01 0.200D+00 0.839D+01 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 1.037 PRED 0.010 NEXT 0.012 :INFO : DMIXM and Projections 0.741D-01 0.119D-01 :DIRP : |BROYD|= 0.627D-05 |PRATT|= 0.926D-04 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.182D-04 |PRATT|= 0.471D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.892 0.000 0.000 -117.892 partial forces :FOR003: 3.ATOM 97.788 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.892 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.892000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.788000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20588 *10**21 V / m**2 V20 TOT/SRF= 0.17830 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10294 0.00000 0.00000 -0.10294 0.00000 0.00000 0.00000 -0.10294 0.00000 0.00000 -0.10294 0.00000 0.00000 0.00000 0.20588 0.00000 0.00000 0.20588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73572 *10**21 V / m**2 V20 TOT/SRF= -1.50318 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86786 0.00000 0.00000 0.86786 0.00000 0.00000 0.00000 0.86786 0.00000 0.00000 0.86786 0.00000 0.00000 0.00000 -1.73572 0.00000 0.00000 -1.73572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51077 *10**21 V / m**2 V20 TOT/SRF= -0.44234 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 -0.51077 0.00000 0.00000 -0.51077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.175 0.000 0.000 -544.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.452 0.000 0.000 -156.452 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274752E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274752E-01 :DEN : DENSITY INTEGRALS = -6269.140826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970659 -3.5970659 -3.5918627 -3.5918627 -3.5869261 :EIG00006: -3.5857916 -3.4738353 -3.4735542 -2.2206987 -2.2205837 :EIG00011: -2.2199897 -2.2199683 -2.2199483 -2.2199483 -2.2198581 :EIG00016: -2.2198581 -2.2189640 -2.2189258 -1.4116356 -1.4116356 :EIG00021: -1.4104084 -1.4100482 -1.4100482 -1.4087653 -0.5270408 :EIG00026: -0.4353760 -0.0143258 0.0532074 0.0978094 0.0978094 :EIG00031: 0.1387673 0.1765864 0.1765864 0.2459434 0.2478801 :EIG00036: 0.2869333 0.3135602 0.3135602 0.3300212 0.4281310 :EIG00041: 0.4752823 0.5163894 0.5163894 0.6300988 0.6611416 :EIG00046: 0.7265642 0.7983279 0.7983279 0.8242912 0.9734782 :EIG00051: 1.0542355 1.1097786 1.1259566 1.1259566 1.1567293 :EIG00056: 1.1567293 1.2010079 1.2391402 1.2898570 1.4046591 :EIG00061: 1.4046591 1.4630350 1.4630350 1.4714236 1.5007685 :EIG00066: 1.5787849 1.5993914 1.6442031 1.6442031 1.7027793 :EIG00071: 1.7306008 1.8856604 1.9289792 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083840 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179216 2.00000000 :BAN00032: 32 0.126233 0.179216 2.00000000 :BAN00033: 33 0.158853 0.212210 2.00000000 :BAN00034: 34 0.182609 0.247207 2.00000000 :BAN00035: 35 0.188269 0.284125 2.00000000 :BAN00036: 36 0.189491 0.286939 2.00000000 :BAN00037: 37 0.238524 0.315362 1.92238065 :BAN00038: 38 0.238524 0.315798 1.89217181 :BAN00039: 39 0.268273 0.406315 0.10466687 :BAN00040: 40 0.268469 0.429876 0.08078066 :BAN00041: 41 0.351699 0.512961 0.00000000 :BAN00042: 42 0.351699 0.516389 0.00000000 :BAN00043: 43 0.515081 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751364 0.00000000 :BAN00045: 45 0.615263 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2608 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.281156 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730536 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490939 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986110103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492471616 Ry :2S 001: 2S -59.416057465 Ry :2PP001: 2P* -51.118332566 Ry :2P 001: 2P -50.200904398 Ry :3S 001: 3S -6.085394335 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.293 0.000 0.000 426.293 :1S 002: 1S -860.325479155 Ry :2S 002: 2S -108.457601985 Ry :2PP002: 2P* -96.814192551 Ry :2P 002: 2P -94.126903055 Ry :3S 002: 3S -13.214198424 Ry :3PP002: 3P* -9.303139158 Ry :3P 002: 3P -8.934078488 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.671 0.000 0.000 58.671 :1S 003: 1S -75.265975037 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838922 0.000000 14883.121617 14888.960539 :RTO002: 2 39.078704 0.000000 34991.584643 35030.663347 :RTO003: 3 50.243595 0.000000 823.004790 873.248385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002406 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0004151 for atom 1 spin 1) 0.0002367 :BIG check (qbig,qrms,qtot) 0.138D-03 0.197D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001260 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 0.9968 Expected 0.0119 Next 0.0115 All 0.9967 :INFO : Bounds 0.743D-01 0.200D+00 0.873D+01 0.743D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 0.997 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.743D-01 0.115D-01 :DIRP : |BROYD|= 0.158D-04 |PRATT|= 0.952D-04 ANGLE= 129.3 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.471D-03 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.882 0.000 0.000 -117.882 partial forces :FOR003: 3.ATOM 97.781 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.781 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.781000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20547 *10**21 V / m**2 V20 TOT/SRF= 0.17794 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10273 0.00000 0.00000 -0.10273 0.00000 0.00000 0.00000 -0.10273 0.00000 0.00000 -0.10273 0.00000 0.00000 0.00000 0.20547 0.00000 0.00000 0.20547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73563 *10**21 V / m**2 V20 TOT/SRF= -1.50310 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 -1.73563 0.00000 0.00000 -1.73563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51074 *10**21 V / m**2 V20 TOT/SRF= -0.44232 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25537 0.00000 0.00000 0.25537 0.00000 0.00000 0.00000 0.25537 0.00000 0.00000 0.25537 0.00000 0.00000 0.00000 -0.51074 0.00000 0.00000 -0.51074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.230 0.000 0.000 -544.230 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.466 0.000 0.000 -156.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274754E-01 :DEN : DENSITY INTEGRALS = -6269.140872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41200 -0.39351 v5,v5c,v5x -1.31607 -0.56191 -0.75416 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970664 -3.5970664 -3.5918632 -3.5918632 -3.5869259 :EIG00006: -3.5857913 -3.4738348 -3.4735536 -2.2206982 -2.2205833 :EIG00011: -2.2199892 -2.2199679 -2.2199480 -2.2199480 -2.2198578 :EIG00016: -2.2198578 -2.2189638 -2.2189256 -1.4116350 -1.4116350 :EIG00021: -1.4104079 -1.4100476 -1.4100476 -1.4087648 -0.5270409 :EIG00026: -0.4353759 -0.0143260 0.0532067 0.0978093 0.0978093 :EIG00031: 0.1387666 0.1765863 0.1765863 0.2459436 0.2478803 :EIG00036: 0.2869325 0.3135601 0.3135601 0.3300206 0.4281310 :EIG00041: 0.4752826 0.5163898 0.5163898 0.6300987 0.6611419 :EIG00046: 0.7265648 0.7983279 0.7983279 0.8242911 0.9734786 :EIG00051: 1.0542356 1.1097787 1.1259563 1.1259563 1.1567295 :EIG00056: 1.1567295 1.2010084 1.2391406 1.2898571 1.4046594 :EIG00061: 1.4046594 1.4630353 1.4630353 1.4714242 1.5007682 :EIG00066: 1.5787848 1.5993917 1.6442033 1.6442033 1.7027796 :EIG00071: 1.7306007 1.8856604 1.9289794 1.9375148 1.9375148 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083840 0.136479 2.00000000 :BAN00031: 31 0.107390 0.179216 2.00000000 :BAN00032: 32 0.126233 0.179216 2.00000000 :BAN00033: 33 0.158853 0.212209 2.00000000 :BAN00034: 34 0.182608 0.247207 2.00000000 :BAN00035: 35 0.188269 0.284126 2.00000000 :BAN00036: 36 0.189491 0.286938 2.00000000 :BAN00037: 37 0.238524 0.315361 1.92238058 :BAN00038: 38 0.238524 0.315798 1.89217213 :BAN00039: 39 0.268272 0.406315 0.10466631 :BAN00040: 40 0.268469 0.429876 0.08078098 :BAN00041: 41 0.351699 0.512961 0.00000000 :BAN00042: 42 0.351699 0.516390 0.00000000 :BAN00043: 43 0.515081 0.681180 0.00000000 :BAN00044: 44 0.538910 0.751364 0.00000000 :BAN00045: 45 0.615263 0.784066 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2608 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.281384 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730591 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1523 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490937 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986102063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470754 Ry :2S 001: 2S -59.416056848 Ry :2PP001: 2P* -51.118331910 Ry :2P 001: 2P -50.200903746 Ry :3S 001: 3S -6.085394513 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.327 0.000 0.000 426.327 :1S 002: 1S -860.325478242 Ry :2S 002: 2S -108.457601250 Ry :2PP002: 2P* -96.814191783 Ry :2P 002: 2P -94.126902291 Ry :3S 002: 3S -13.214198068 Ry :3PP002: 3P* -9.303138801 Ry :3P 002: 3P -8.934078135 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265974409 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838927 0.000000 14883.121556 14888.960483 :RTO002: 2 39.078700 0.000000 34991.584548 35030.663247 :RTO003: 3 50.243587 0.000000 823.004783 873.248371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0004193 for atom 1 spin 1) 0.0002389 :BIG check (qbig,qrms,qtot) 0.140D-03 0.199D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0000766 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001274 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0115 Expected 0.0115 Next 0.0124 All 1.0119 :INFO : Bounds 0.735D-01 0.200D+00 0.808D+01 0.735D-01 :DIRM : MEMORY 8/8 RESCALE 3.833 RED 1.012 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.735D-01 0.124D-01 :DIRP : |BROYD|= 0.828D-04 |PRATT|= 0.975D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.424D-03 |PRATT|= 0.472D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479032 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.903 0.000 0.000 -117.903 partial forces :FOR003: 3.ATOM 97.794 0.000 0.000 -97.794 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.794 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.794000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20759 *10**21 V / m**2 V20 TOT/SRF= 0.17978 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10379 0.00000 0.00000 -0.10379 0.00000 0.00000 0.00000 -0.10379 0.00000 0.00000 -0.10379 0.00000 0.00000 0.00000 0.20759 0.00000 0.00000 0.20759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73562 *10**21 V / m**2 V20 TOT/SRF= -1.50309 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 -1.73562 0.00000 0.00000 -1.73562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.083 0.000 0.000 -544.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.460 0.000 0.000 -156.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274770E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274770E-01 :DEN : DENSITY INTEGRALS = -6269.140661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56189 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970616 -3.5970616 -3.5918584 -3.5918584 -3.5869257 :EIG00006: -3.5857912 -3.4738395 -3.4735584 -2.2207012 -2.2205862 :EIG00011: -2.2199922 -2.2199708 -2.2199505 -2.2199505 -2.2198603 :EIG00016: -2.2198603 -2.2189661 -2.2189279 -1.4116401 -1.4116401 :EIG00021: -1.4104123 -1.4100526 -1.4100526 -1.4087692 -0.5270392 :EIG00026: -0.4353760 -0.0143248 0.0532120 0.0978117 0.0978117 :EIG00031: 0.1387733 0.1765884 0.1765884 0.2459451 0.2478805 :EIG00036: 0.2869393 0.3135628 0.3135628 0.3300262 0.4281312 :EIG00041: 0.4752814 0.5163889 0.5163889 0.6301013 0.6611419 :EIG00046: 0.7265636 0.7983274 0.7983274 0.8242915 0.9734773 :EIG00051: 1.0542354 1.1097777 1.1259595 1.1259595 1.1567284 :EIG00056: 1.1567284 1.2010067 1.2391399 1.2898536 1.4046575 :EIG00061: 1.4046575 1.4630350 1.4630350 1.4714224 1.5007723 :EIG00066: 1.5787849 1.5993924 1.6442015 1.6442015 1.7027789 :EIG00071: 1.7306007 1.8856620 1.9289788 1.9375146 1.9375146 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136480 2.00000000 :BAN00031: 31 0.107392 0.179218 2.00000000 :BAN00032: 32 0.126237 0.179218 2.00000000 :BAN00033: 33 0.158856 0.212214 2.00000000 :BAN00034: 34 0.182613 0.247209 2.00000000 :BAN00035: 35 0.188273 0.284126 2.00000000 :BAN00036: 36 0.189494 0.286945 2.00000000 :BAN00037: 37 0.238526 0.315364 1.92238024 :BAN00038: 38 0.238526 0.315801 1.89216910 :BAN00039: 39 0.268275 0.406316 0.10466994 :BAN00040: 40 0.268472 0.429876 0.08078022 :BAN00041: 41 0.351702 0.512961 0.00000000 :BAN00042: 42 0.351702 0.516389 0.00000000 :BAN00043: 43 0.515080 0.681178 0.00000000 :BAN00044: 44 0.538908 0.751365 0.00000000 :BAN00045: 45 0.615262 0.784067 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2607 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.280021 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730352 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490971 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986118305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474400 Ry :2S 001: 2S -59.416059813 Ry :2PP001: 2P* -51.118335048 Ry :2P 001: 2P -50.200906867 Ry :3S 001: 3S -6.085391660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.244 0.000 0.000 426.244 :1S 002: 1S -860.325481947 Ry :2S 002: 2S -108.457604381 Ry :2PP002: 2P* -96.814194997 Ry :2P 002: 2P -94.126905495 Ry :3S 002: 3S -13.214200781 Ry :3PP002: 3P* -9.303141519 Ry :3P 002: 3P -8.934080851 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.676 0.000 0.000 58.676 :1S 003: 1S -75.265980714 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838869 0.000000 14883.121573 14888.960442 :RTO002: 2 39.078751 0.000000 34991.584775 35030.663526 :RTO003: 3 50.243657 0.000000 823.004800 873.248456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479032 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000507 :DIS : CHARGE DISTANCE ( 0.0003844 for atom 1 spin 1) 0.0002190 :BIG check (qbig,qrms,qtot) 0.128D-03 0.182D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000700 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001169 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9157 Expected 0.0124 Next 0.0126 All 0.9171 :INFO : Bounds 0.801D-01 0.200D+00 0.791D+01 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 0.916 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.801D-01 0.126D-01 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.985D-04 ANGLE= 71.0 DEGREES :DIRB : |BROYD|= 0.370D-04 |PRATT|= 0.472D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.839 0.000 0.000 -117.839 partial forces :FOR003: 3.ATOM 97.784 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.839 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.839000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.784000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20756 *10**21 V / m**2 V20 TOT/SRF= 0.17975 -0.01900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10378 0.00000 0.00000 -0.10378 0.00000 0.00000 0.00000 -0.10378 0.00000 0.00000 -0.10378 0.00000 0.00000 0.00000 0.20756 0.00000 0.00000 0.20756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73565 *10**21 V / m**2 V20 TOT/SRF= -1.50311 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 0.86782 0.00000 0.00000 0.86782 0.00000 0.00000 0.00000 -1.73565 0.00000 0.00000 -1.73565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51094 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51094 0.00000 0.00000 -0.51094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.094 0.000 0.000 -544.094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.466 0.000 0.000 -156.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274773E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274773E-01 :DEN : DENSITY INTEGRALS = -6269.140604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31606 -0.56189 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970612 -3.5970612 -3.5918580 -3.5918580 -3.5869257 :EIG00006: -3.5857912 -3.4738393 -3.4735581 -2.2207022 -2.2205872 :EIG00011: -2.2199932 -2.2199718 -2.2199515 -2.2199515 -2.2198613 :EIG00016: -2.2198613 -2.2189671 -2.2189289 -1.4116398 -1.4116398 :EIG00021: -1.4104119 -1.4100524 -1.4100524 -1.4087688 -0.5270392 :EIG00026: -0.4353763 -0.0143248 0.0532124 0.0978119 0.0978119 :EIG00031: 0.1387738 0.1765885 0.1765885 0.2459453 0.2478806 :EIG00036: 0.2869399 0.3135630 0.3135630 0.3300267 0.4281312 :EIG00041: 0.4752814 0.5163888 0.5163888 0.6301015 0.6611420 :EIG00046: 0.7265636 0.7983274 0.7983274 0.8242914 0.9734776 :EIG00051: 1.0542355 1.1097777 1.1259598 1.1259598 1.1567283 :EIG00056: 1.1567283 1.2010066 1.2391399 1.2898531 1.4046574 :EIG00061: 1.4046574 1.4630351 1.4630351 1.4714226 1.5007727 :EIG00066: 1.5787849 1.5993925 1.6442015 1.6442015 1.7027791 :EIG00071: 1.7306007 1.8856623 1.9289788 1.9375146 1.9375146 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136480 2.00000000 :BAN00031: 31 0.107392 0.179218 2.00000000 :BAN00032: 32 0.126237 0.179218 2.00000000 :BAN00033: 33 0.158856 0.212215 2.00000000 :BAN00034: 34 0.182613 0.247209 2.00000000 :BAN00035: 35 0.188274 0.284126 2.00000000 :BAN00036: 36 0.189494 0.286946 2.00000000 :BAN00037: 37 0.238527 0.315364 1.92237964 :BAN00038: 38 0.238527 0.315801 1.89216803 :BAN00039: 39 0.268276 0.406316 0.10466952 :BAN00040: 40 0.268472 0.429876 0.08077978 :BAN00041: 41 0.351702 0.512960 0.00000000 :BAN00042: 42 0.351702 0.516389 0.00000000 :BAN00043: 43 0.515080 0.681178 0.00000000 :BAN00044: 44 0.538908 0.751365 0.00000000 :BAN00045: 45 0.615262 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2160 0.0277 2.1323 4.3182 0.0000 1.3386 1.2607 1.2018 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1468 0.2256 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.279908 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5476 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0892 1.6121 0.1003 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730351 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1280 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490977 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986126078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492474932 Ry :2S 001: 2S -59.416060249 Ry :2PP001: 2P* -51.118335508 Ry :2P 001: 2P -50.200907324 Ry :3S 001: 3S -6.085391433 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.249 0.000 0.000 426.249 :1S 002: 1S -860.325483430 Ry :2S 002: 2S -108.457605705 Ry :2PP002: 2P* -96.814196346 Ry :2P 002: 2P -94.126906840 Ry :3S 002: 3S -13.214201839 Ry :3PP002: 3P* -9.303142571 Ry :3P 002: 3P -8.934081896 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.678 0.000 0.000 58.678 :1S 003: 1S -75.265979899 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838863 0.000000 14883.121625 14888.960488 :RTO002: 2 39.078765 0.000000 34991.584702 35030.663467 :RTO003: 3 50.243652 0.000000 823.004800 873.248452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000508 :DIS : CHARGE DISTANCE ( 0.0003814 for atom 1 spin 1) 0.0002171 :BIG check (qbig,qrms,qtot) 0.127D-03 0.181D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000695 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001160 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9927 Expected 0.0126 Next 0.0859 All 0.9925 :INFO : Bounds 0.807D-01 0.200D+00 0.116D+01 0.807D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 0.993 PRED 0.013 NEXT 0.086 :INFO : DMIXM and Projections 0.807D-01 0.859D-01 :DIRP : |BROYD|= 0.952D-03 |PRATT|= 0.108D-03 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.460D-02 |PRATT|= 0.474D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478014 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.845 0.000 0.000 -117.845 partial forces :FOR003: 3.ATOM 97.788 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.845 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.788000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22663 *10**21 V / m**2 V20 TOT/SRF= 0.19627 -0.01883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11332 0.00000 0.00000 -0.11332 0.00000 0.00000 0.00000 -0.11332 0.00000 0.00000 -0.11332 0.00000 0.00000 0.00000 0.22663 0.00000 0.00000 0.22663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73379 *10**21 V / m**2 V20 TOT/SRF= -1.50151 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86690 0.00000 0.00000 0.86690 0.00000 0.00000 0.00000 0.86690 0.00000 0.00000 0.86690 0.00000 0.00000 0.00000 -1.73379 0.00000 0.00000 -1.73379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40408E+00 :EFG003: EFG = -0.51290 *10**21 V / m**2 V20 TOT/SRF= -0.44418 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 -0.51290 0.00000 0.00000 -0.51290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.043 0.000 0.000 -543.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.620 0.000 0.000 -156.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275010E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275010E-01 :DEN : DENSITY INTEGRALS = -6269.138272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41192 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41192 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970062 -3.5970062 -3.5918032 -3.5918032 -3.5869228 :EIG00006: -3.5857884 -3.4738812 -3.4736001 -2.2207405 -2.2206255 :EIG00011: -2.2200313 -2.2200099 -2.2199867 -2.2199867 -2.2198965 :EIG00016: -2.2198965 -2.2190014 -2.2189633 -1.4116844 -1.4116844 :EIG00021: -1.4104488 -1.4100969 -1.4100969 -1.4088056 -0.5270199 :EIG00026: -0.4353781 -0.0143122 0.0532718 0.0978415 0.0978415 :EIG00031: 0.1388501 0.1766137 0.1766137 0.2459652 0.2478848 :EIG00036: 0.2870169 0.3135955 0.3135955 0.3300915 0.4281334 :EIG00041: 0.4752706 0.5163818 0.5163818 0.6301330 0.6611470 :EIG00046: 0.7265559 0.7983217 0.7983217 0.8242960 0.9734708 :EIG00051: 1.0542363 1.1097679 1.1259974 1.1259974 1.1567170 :EIG00056: 1.1567170 1.2009917 1.2391370 1.2898088 1.4046370 :EIG00061: 1.4046370 1.4630357 1.4630357 1.4714099 1.5008235 :EIG00066: 1.5787855 1.5994058 1.6441841 1.6441841 1.7027763 :EIG00071: 1.7306002 1.8856850 1.9289745 1.9375127 1.9375127 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083888 0.136499 2.00000000 :BAN00031: 31 0.107423 0.179243 2.00000000 :BAN00032: 32 0.126277 0.179243 2.00000000 :BAN00033: 33 0.158895 0.212274 2.00000000 :BAN00034: 34 0.182666 0.247232 2.00000000 :BAN00035: 35 0.188324 0.284130 2.00000000 :BAN00036: 36 0.189531 0.287023 2.00000000 :BAN00037: 37 0.238559 0.315398 1.92237829 :BAN00038: 38 0.238559 0.315835 1.89213622 :BAN00039: 39 0.268310 0.406328 0.10471110 :BAN00040: 40 0.268506 0.429884 0.08077439 :BAN00041: 41 0.351739 0.512953 0.00000000 :BAN00042: 42 0.351739 0.516382 0.00000000 :BAN00043: 43 0.515073 0.681152 0.00000000 :BAN00044: 44 0.538884 0.751372 0.00000000 :BAN00045: 45 0.615251 0.784084 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2157 0.0277 2.1323 4.3182 0.0000 1.3387 1.2604 1.2017 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0991 6.1465 0.2257 0.0217 0.1442 :VZZ001: EFG INSIDE SPHERE 1 = 0.264604 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728164 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491400 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986197167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8436228897 = 26.1231093716 sum_i Sigma_oo(i)*n(i)/2= 81.6007556326 *n/2= 81.6130609549 :EORB -0.701094525704 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512277 Ry :2S 001: 2S -59.416092141 Ry :2PP001: 2P* -51.118369131 Ry :2P 001: 2P -50.200940772 Ry :3S 001: 3S -6.085358154 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.679 0.000 0.000 425.679 :1S 002: 1S -860.325530999 Ry :2S 002: 2S -108.457646628 Ry :2PP002: 2P* -96.814238169 Ry :2P 002: 2P -94.126948545 Ry :3S 002: 3S -13.214239251 Ry :3PP002: 3P* -9.303179951 Ry :3P 002: 3P -8.934119228 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.766 0.000 0.000 58.766 :1S 003: 1S -75.266025694 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838191 0.000000 14883.121752 14888.959943 :RTO002: 2 39.079432 0.000000 34991.585279 35030.664711 :RTO003: 3 50.244239 0.000000 823.004860 873.249100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478014 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000232 for atom 2 spin 1) 0.0000166 :BIG check (qbig,qrms,qtot) 0.772D-05 0.131D-04 0.166D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000103 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000080 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.1153 Expected 0.0859 Next 0.9958 All 0.0746 :INFO : Bounds 0.161D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.115 PRED 0.086 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.187D-04 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.446D-04 |PRATT|= 0.439D-04 ANGLE= 4.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478036 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.894402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.364 0.000 0.000 -117.364 partial forces :FOR003: 3.ATOM 97.854 0.000 0.000 -97.854 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.364 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.854 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.854000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22686 *10**21 V / m**2 V20 TOT/SRF= 0.19646 -0.01883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11343 0.00000 0.00000 -0.11343 0.00000 0.00000 0.00000 -0.11343 0.00000 0.00000 -0.11343 0.00000 0.00000 0.00000 0.22686 0.00000 0.00000 0.22686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73380 *10**21 V / m**2 V20 TOT/SRF= -1.50152 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86690 0.00000 0.00000 0.86690 0.00000 0.00000 0.00000 0.86690 0.00000 0.00000 0.86690 0.00000 0.00000 0.00000 -1.73380 0.00000 0.00000 -1.73380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51288 *10**21 V / m**2 V20 TOT/SRF= -0.44417 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25644 0.00000 0.00000 0.25644 0.00000 0.00000 0.00000 0.25644 0.00000 0.00000 0.25644 0.00000 0.00000 0.00000 -0.51288 0.00000 0.00000 -0.51288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.060 0.000 0.000 -543.060 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.650 0.000 0.000 -156.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275017E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275017E-01 :DEN : DENSITY INTEGRALS = -6269.138446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41191 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970054 -3.5970054 -3.5918024 -3.5918024 -3.5869232 :EIG00006: -3.5857888 -3.4738806 -3.4735995 -2.2207384 -2.2206234 :EIG00011: -2.2200292 -2.2200078 -2.2199848 -2.2199848 -2.2198946 :EIG00016: -2.2198946 -2.2189996 -2.2189614 -1.4116836 -1.4116836 :EIG00021: -1.4104481 -1.4100962 -1.4100962 -1.4088050 -0.5270190 :EIG00026: -0.4353770 -0.0143123 0.0532723 0.0978422 0.0978422 :EIG00031: 0.1388508 0.1766145 0.1766145 0.2459655 0.2478848 :EIG00036: 0.2870178 0.3135959 0.3135959 0.3300923 0.4281337 :EIG00041: 0.4752708 0.5163826 0.5163826 0.6301338 0.6611473 :EIG00046: 0.7265569 0.7983215 0.7983215 0.8242962 0.9734703 :EIG00051: 1.0542362 1.1097680 1.1259980 1.1259980 1.1567170 :EIG00056: 1.1567170 1.2009922 1.2391380 1.2898082 1.4046371 :EIG00061: 1.4046371 1.4630363 1.4630363 1.4714100 1.5008240 :EIG00066: 1.5787853 1.5994065 1.6441836 1.6441836 1.7027766 :EIG00071: 1.7305998 1.8856852 1.9289746 1.9375126 1.9375126 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136500 2.00000000 :BAN00031: 31 0.107424 0.179243 2.00000000 :BAN00032: 32 0.126278 0.179243 2.00000000 :BAN00033: 33 0.158896 0.212275 2.00000000 :BAN00034: 34 0.182666 0.247233 2.00000000 :BAN00035: 35 0.188325 0.284130 2.00000000 :BAN00036: 36 0.189531 0.287024 2.00000000 :BAN00037: 37 0.238559 0.315398 1.92237893 :BAN00038: 38 0.238559 0.315835 1.89213620 :BAN00039: 39 0.268311 0.406329 0.10471094 :BAN00040: 40 0.268507 0.429884 0.08077393 :BAN00041: 41 0.351739 0.512953 0.00000000 :BAN00042: 42 0.351739 0.516383 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538884 0.751372 0.00000000 :BAN00045: 45 0.615251 0.784085 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.232854 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723009 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491326 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985250670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512277 Ry :2S 001: 2S -59.416092052 Ry :2PP001: 2P* -51.118369060 Ry :2P 001: 2P -50.200940699 Ry :3S 001: 3S -6.085357807 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.691 0.000 0.000 425.691 :1S 002: 1S -860.325527956 Ry :2S 002: 2S -108.457643971 Ry :2PP002: 2P* -96.814235444 Ry :2P 002: 2P -94.126945829 Ry :3S 002: 3S -13.214237242 Ry :3PP002: 3P* -9.303177943 Ry :3P 002: 3P -8.934117230 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.770 0.000 0.000 58.770 :1S 003: 1S -75.266022503 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838407 0.000000 14883.121926 14888.960333 :RTO002: 2 39.080763 0.000000 34991.585220 35030.665983 :RTO003: 3 50.244444 0.000000 823.004850 873.249294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478036 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002704 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000655 :DIS : CHARGE DISTANCE ( 0.0004294 for atom 1 spin 1) 0.0002551 :BIG check (qbig,qrms,qtot) 0.143D-03 0.209D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001285 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 12.3225 Expected 0.9958 Next 0.0672 All 14.7741 :INFO : Bounds 0.502D-01 0.200D+00 0.149D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 12.322 PRED 0.996 NEXT 0.067 :INFO : DMIXM and Projections 0.502D-01 0.672D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.645D-04 ANGLE= 117.9 DEGREES :DIRB : |BROYD|= 0.267D-04 |PRATT|= 0.325D-03 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.369 0.000 0.000 -117.369 partial forces :FOR003: 3.ATOM 97.880 0.000 0.000 -97.880 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.369 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.880 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.369000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.880000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22680 *10**21 V / m**2 V20 TOT/SRF= 0.19642 -0.01883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11340 0.00000 0.00000 -0.11340 0.00000 0.00000 0.00000 -0.11340 0.00000 0.00000 -0.11340 0.00000 0.00000 0.00000 0.22680 0.00000 0.00000 0.22680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73378 *10**21 V / m**2 V20 TOT/SRF= -1.50150 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86689 0.00000 0.00000 0.86689 0.00000 0.00000 0.00000 0.86689 0.00000 0.00000 0.86689 0.00000 0.00000 0.00000 -1.73378 0.00000 0.00000 -1.73378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51289 *10**21 V / m**2 V20 TOT/SRF= -0.44418 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 0.25645 0.00000 0.00000 0.25645 0.00000 0.00000 0.00000 -0.51289 0.00000 0.00000 -0.51289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.047 0.000 0.000 -543.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.635 0.000 0.000 -156.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275014E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275014E-01 :DEN : DENSITY INTEGRALS = -6269.138361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41191 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01841 0.41191 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970054 -3.5970054 -3.5918024 -3.5918024 -3.5869228 :EIG00006: -3.5857883 -3.4738811 -3.4736000 -2.2207396 -2.2206246 :EIG00011: -2.2200304 -2.2200090 -2.2199859 -2.2199859 -2.2198957 :EIG00016: -2.2198957 -2.2190007 -2.2189625 -1.4116842 -1.4116842 :EIG00021: -1.4104486 -1.4100967 -1.4100967 -1.4088055 -0.5270194 :EIG00026: -0.4353775 -0.0143122 0.0532724 0.0978421 0.0978421 :EIG00031: 0.1388509 0.1766142 0.1766142 0.2459656 0.2478849 :EIG00036: 0.2870178 0.3135959 0.3135959 0.3300923 0.4281336 :EIG00041: 0.4752707 0.5163822 0.5163822 0.6301336 0.6611472 :EIG00046: 0.7265564 0.7983216 0.7983216 0.8242961 0.9734705 :EIG00051: 1.0542363 1.1097679 1.1259979 1.1259979 1.1567170 :EIG00056: 1.1567170 1.2009919 1.2391375 1.2898083 1.4046370 :EIG00061: 1.4046370 1.4630360 1.4630360 1.4714099 1.5008240 :EIG00066: 1.5787855 1.5994062 1.6441838 1.6441838 1.7027764 :EIG00071: 1.7306000 1.8856852 1.9289745 1.9375126 1.9375126 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136499 2.00000000 :BAN00031: 31 0.107423 0.179243 2.00000000 :BAN00032: 32 0.126278 0.179243 2.00000000 :BAN00033: 33 0.158896 0.212275 2.00000000 :BAN00034: 34 0.182666 0.247233 2.00000000 :BAN00035: 35 0.188325 0.284130 2.00000000 :BAN00036: 36 0.189531 0.287024 2.00000000 :BAN00037: 37 0.238559 0.315398 1.92237853 :BAN00038: 38 0.238559 0.315835 1.89213603 :BAN00039: 39 0.268311 0.406329 0.10471119 :BAN00040: 40 0.268507 0.429884 0.08077424 :BAN00041: 41 0.351739 0.512953 0.00000000 :BAN00042: 42 0.351739 0.516382 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538884 0.751372 0.00000000 :BAN00045: 45 0.615251 0.784085 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.232985 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.722968 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999998 :SUM : SUM OF EIGENVALUES = -115.985282872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512036 Ry :2S 001: 2S -59.416091863 Ry :2PP001: 2P* -51.118368863 Ry :2P 001: 2P -50.200940503 Ry :3S 001: 3S -6.085357642 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.682 0.000 0.000 425.682 :1S 002: 1S -860.325529677 Ry :2S 002: 2S -108.457645470 Ry :2PP002: 2P* -96.814236981 Ry :2P 002: 2P -94.126947361 Ry :3S 002: 3S -13.214238403 Ry :3PP002: 3P* -9.303179103 Ry :3P 002: 3P -8.934118385 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.768 0.000 0.000 58.768 :1S 003: 1S -75.266024335 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838404 0.000000 14883.121827 14888.960232 :RTO002: 2 39.080781 0.000000 34991.585254 35030.666035 :RTO003: 3 50.244455 0.000000 823.004855 873.249310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478021 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000654 :DIS : CHARGE DISTANCE ( 0.0004323 for atom 1 spin 1) 0.0002572 :BIG check (qbig,qrms,qtot) 0.144D-03 0.211D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001290 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 1.0061 Expected 0.0672 Next 0.0344 All 1.0043 :INFO : Bounds 0.500D-01 0.200D+00 0.291D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 1.006 PRED 0.067 NEXT 0.034 :INFO : DMIXM and Projections 0.500D-01 0.344D-01 :DIRP : |BROYD|= 0.800D-04 |PRATT|= 0.650D-04 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.325D-03 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.365 0.000 0.000 -117.365 partial forces :FOR003: 3.ATOM 97.867 0.000 0.000 -97.867 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.365 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.867 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.365000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.867000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22763 *10**21 V / m**2 V20 TOT/SRF= 0.19714 -0.01885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11382 0.00000 0.00000 -0.11382 0.00000 0.00000 0.00000 -0.11382 0.00000 0.00000 -0.11382 0.00000 0.00000 0.00000 0.22763 0.00000 0.00000 0.22763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73397 *10**21 V / m**2 V20 TOT/SRF= -1.50166 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86698 0.00000 0.00000 0.86698 0.00000 0.00000 0.00000 0.86698 0.00000 0.00000 0.86698 0.00000 0.00000 0.00000 -1.73397 0.00000 0.00000 -1.73397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51285 *10**21 V / m**2 V20 TOT/SRF= -0.44414 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25642 0.00000 0.00000 0.25642 0.00000 0.00000 0.00000 0.25642 0.00000 0.00000 0.25642 0.00000 0.00000 0.00000 -0.51285 0.00000 0.00000 -0.51285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.130 0.000 0.000 -543.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.748 0.000 0.000 -156.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275038E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275038E-01 :DEN : DENSITY INTEGRALS = -6269.138957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970040 -3.5970040 -3.5918010 -3.5918010 -3.5869258 :EIG00006: -3.5857914 -3.4738781 -3.4735970 -2.2207315 -2.2206165 :EIG00011: -2.2200223 -2.2200010 -2.2199787 -2.2199787 -2.2198885 :EIG00016: -2.2198885 -2.2189937 -2.2189555 -1.4116809 -1.4116809 :EIG00021: -1.4104454 -1.4100934 -1.4100934 -1.4088023 -0.5270162 :EIG00026: -0.4353735 -0.0143129 0.0532732 0.0978437 0.0978437 :EIG00031: 0.1388521 0.1766166 0.1766166 0.2459656 0.2478839 :EIG00036: 0.2870194 0.3135967 0.3135967 0.3300939 0.4281344 :EIG00041: 0.4752714 0.5163848 0.5163848 0.6301358 0.6611480 :EIG00046: 0.7265602 0.7983206 0.7983206 0.8242965 0.9734687 :EIG00051: 1.0542356 1.1097683 1.1259998 1.1259998 1.1567170 :EIG00056: 1.1567170 1.2009941 1.2391412 1.2898063 1.4046373 :EIG00061: 1.4046373 1.4630383 1.4630383 1.4714103 1.5008252 :EIG00066: 1.5787845 1.5994085 1.6441823 1.6441823 1.7027772 :EIG00071: 1.7305986 1.8856856 1.9289750 1.9375122 1.9375122 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083890 0.136503 2.00000000 :BAN00031: 31 0.107425 0.179243 2.00000000 :BAN00032: 32 0.126280 0.179243 2.00000000 :BAN00033: 33 0.158897 0.212276 2.00000000 :BAN00034: 34 0.182667 0.247233 2.00000000 :BAN00035: 35 0.188325 0.284131 2.00000000 :BAN00036: 36 0.189532 0.287025 2.00000000 :BAN00037: 37 0.238558 0.315399 1.92238148 :BAN00038: 38 0.238558 0.315836 1.89213663 :BAN00039: 39 0.268310 0.406330 0.10471003 :BAN00040: 40 0.268506 0.429885 0.08077186 :BAN00041: 41 0.351740 0.512955 0.00000000 :BAN00042: 42 0.351740 0.516385 0.00000000 :BAN00043: 43 0.515075 0.681152 0.00000000 :BAN00044: 44 0.538883 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231615 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723253 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985042361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492513751 Ry :2S 001: 2S -59.416093138 Ry :2PP001: 2P* -51.118370216 Ry :2P 001: 2P -50.200941849 Ry :3S 001: 3S -6.085357813 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.734 0.000 0.000 425.734 :1S 002: 1S -860.325518268 Ry :2S 002: 2S -108.457635562 Ry :2PP002: 2P* -96.814226819 Ry :2P 002: 2P -94.126937232 Ry :3S 002: 3S -13.214230746 Ry :3PP002: 3P* -9.303171447 Ry :3P 002: 3P -8.934110759 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.785 0.000 0.000 58.785 :1S 003: 1S -75.266011365 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838412 0.000000 14883.122626 14888.961038 :RTO002: 2 39.080657 0.000000 34991.585026 35030.665683 :RTO003: 3 50.244385 0.000000 823.004822 873.249208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0004209 for atom 1 spin 1) 0.0002472 :BIG check (qbig,qrms,qtot) 0.140D-03 0.202D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001266 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9697 Expected 0.0344 Next 0.0192 All 0.9804 :INFO : Bounds 0.510D-01 0.200D+00 0.521D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.970 PRED 0.034 NEXT 0.019 :INFO : DMIXM and Projections 0.510D-01 0.192D-01 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.638D-04 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.508D-04 |PRATT|= 0.325D-03 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.396 0.000 0.000 -117.396 partial forces :FOR003: 3.ATOM 97.963 0.000 0.000 -97.963 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.396 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.963 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.963000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22776 *10**21 V / m**2 V20 TOT/SRF= 0.19725 -0.01885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11388 0.00000 0.00000 -0.11388 0.00000 0.00000 0.00000 -0.11388 0.00000 0.00000 -0.11388 0.00000 0.00000 0.00000 0.22776 0.00000 0.00000 0.22776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73410 *10**21 V / m**2 V20 TOT/SRF= -1.50177 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86705 0.00000 0.00000 0.86705 0.00000 0.00000 0.00000 0.86705 0.00000 0.00000 0.86705 0.00000 0.00000 0.00000 -1.73410 0.00000 0.00000 -1.73410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51283 *10**21 V / m**2 V20 TOT/SRF= -0.44413 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25642 0.00000 0.00000 0.25642 0.00000 0.00000 0.00000 0.25642 0.00000 0.00000 0.25642 0.00000 0.00000 0.00000 -0.51283 0.00000 0.00000 -0.51283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.152 0.000 0.000 -543.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.772 0.000 0.000 -156.772 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275041E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275041E-01 :DEN : DENSITY INTEGRALS = -6269.139043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970036 -3.5970036 -3.5918005 -3.5918005 -3.5869261 :EIG00006: -3.5857917 -3.4738775 -3.4735963 -2.2207306 -2.2206156 :EIG00011: -2.2200215 -2.2200001 -2.2199780 -2.2199780 -2.2198878 :EIG00016: -2.2198878 -2.2189931 -2.2189549 -1.4116802 -1.4116802 :EIG00021: -1.4104448 -1.4100927 -1.4100927 -1.4088016 -0.5270159 :EIG00026: -0.4353730 -0.0143133 0.0532732 0.0978440 0.0978440 :EIG00031: 0.1388522 0.1766169 0.1766169 0.2459658 0.2478839 :EIG00036: 0.2870198 0.3135968 0.3135968 0.3300943 0.4281345 :EIG00041: 0.4752715 0.5163854 0.5163854 0.6301361 0.6611482 :EIG00046: 0.7265611 0.7983203 0.7983203 0.8242965 0.9734681 :EIG00051: 1.0542354 1.1097683 1.1260000 1.1260000 1.1567170 :EIG00056: 1.1567170 1.2009945 1.2391418 1.2898060 1.4046374 :EIG00061: 1.4046374 1.4630387 1.4630387 1.4714104 1.5008250 :EIG00066: 1.5787843 1.5994088 1.6441820 1.6441820 1.7027774 :EIG00071: 1.7305982 1.8856854 1.9289751 1.9375120 1.9375120 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083890 0.136504 2.00000000 :BAN00031: 31 0.107426 0.179243 2.00000000 :BAN00032: 32 0.126280 0.179243 2.00000000 :BAN00033: 33 0.158897 0.212276 2.00000000 :BAN00034: 34 0.182667 0.247233 2.00000000 :BAN00035: 35 0.188325 0.284131 2.00000000 :BAN00036: 36 0.189532 0.287026 2.00000000 :BAN00037: 37 0.238558 0.315399 1.92238208 :BAN00038: 38 0.238558 0.315836 1.89213688 :BAN00039: 39 0.268310 0.406330 0.10470953 :BAN00040: 40 0.268506 0.429885 0.08077151 :BAN00041: 41 0.351740 0.512956 0.00000000 :BAN00042: 42 0.351740 0.516385 0.00000000 :BAN00043: 43 0.515075 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231368 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723313 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491325 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985008246 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492513108 Ry :2S 001: 2S -59.416092501 Ry :2PP001: 2P* -51.118369573 Ry :2P 001: 2P -50.200941206 Ry :3S 001: 3S -6.085357554 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.746 0.000 0.000 425.746 :1S 002: 1S -860.325517283 Ry :2S 002: 2S -108.457634794 Ry :2PP002: 2P* -96.814226019 Ry :2P 002: 2P -94.126936436 Ry :3S 002: 3S -13.214230021 Ry :3PP002: 3P* -9.303170714 Ry :3P 002: 3P -8.934110023 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.788 0.000 0.000 58.788 :1S 003: 1S -75.266008969 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838417 0.000000 14883.122867 14888.961284 :RTO002: 2 39.080640 0.000000 34991.585010 35030.665650 :RTO003: 3 50.244372 0.000000 823.004818 873.249190 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DIS : CHARGE DISTANCE ( 0.0004199 for atom 1 spin 1) 0.0002459 :BIG check (qbig,qrms,qtot) 0.140D-03 0.201D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00404 DISTAN 0.0000674 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001263 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9939 Expected 0.0192 Next 0.0111 All 0.9969 :INFO : Bounds 0.512D-01 0.200D+00 0.900D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 0.994 PRED 0.019 NEXT 0.011 :INFO : DMIXM and Projections 0.512D-01 0.111D-01 :DIRP : |BROYD|= 0.364D-04 |PRATT|= 0.638D-04 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.667D-04 |PRATT|= 0.325D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.406 0.000 0.000 -117.406 partial forces :FOR003: 3.ATOM 97.984 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.406 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.406000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.984000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30683E+00 :EFG001: EFG = 0.22772 *10**21 V / m**2 V20 TOT/SRF= 0.19721 -0.01886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11386 0.00000 0.00000 -0.11386 0.00000 0.00000 0.00000 -0.11386 0.00000 0.00000 -0.11386 0.00000 0.00000 0.00000 0.22772 0.00000 0.00000 0.22772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73435 *10**21 V / m**2 V20 TOT/SRF= -1.50199 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 -1.73435 0.00000 0.00000 -1.73435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51283 *10**21 V / m**2 V20 TOT/SRF= -0.44412 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 -0.51283 0.00000 0.00000 -0.51283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.171 0.000 0.000 -543.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.783 0.000 0.000 -156.783 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275036E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275036E-01 :DEN : DENSITY INTEGRALS = -6269.138989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970033 -3.5970033 -3.5918002 -3.5918002 -3.5869259 :EIG00006: -3.5857915 -3.4738771 -3.4735960 -2.2207318 -2.2206168 :EIG00011: -2.2200227 -2.2200013 -2.2199793 -2.2199793 -2.2198891 :EIG00016: -2.2198891 -2.2189944 -2.2189562 -1.4116799 -1.4116799 :EIG00021: -1.4104445 -1.4100923 -1.4100923 -1.4088013 -0.5270165 :EIG00026: -0.4353733 -0.0143138 0.0532727 0.0978439 0.0978439 :EIG00031: 0.1388518 0.1766166 0.1766166 0.2459661 0.2478841 :EIG00036: 0.2870198 0.3135967 0.3135967 0.3300944 0.4281343 :EIG00041: 0.4752712 0.5163855 0.5163855 0.6301360 0.6611482 :EIG00046: 0.7265616 0.7983201 0.7983201 0.8242961 0.9734676 :EIG00051: 1.0542351 1.1097681 1.1259996 1.1259996 1.1567167 :EIG00056: 1.1567167 1.2009947 1.2391419 1.2898061 1.4046375 :EIG00061: 1.4046375 1.4630389 1.4630389 1.4714104 1.5008240 :EIG00066: 1.5787841 1.5994086 1.6441819 1.6441819 1.7027774 :EIG00071: 1.7305979 1.8856849 1.9289750 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083890 0.136504 2.00000000 :BAN00031: 31 0.107426 0.179242 2.00000000 :BAN00032: 32 0.126280 0.179242 2.00000000 :BAN00033: 33 0.158897 0.212276 2.00000000 :BAN00034: 34 0.182666 0.247233 2.00000000 :BAN00035: 35 0.188324 0.284131 2.00000000 :BAN00036: 36 0.189532 0.287026 2.00000000 :BAN00037: 37 0.238558 0.315399 1.92238240 :BAN00038: 38 0.238558 0.315836 1.89213730 :BAN00039: 39 0.268310 0.406330 0.10470878 :BAN00040: 40 0.268506 0.429885 0.08077152 :BAN00041: 41 0.351740 0.512956 0.00000000 :BAN00042: 42 0.351740 0.516385 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231308 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723355 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491321 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985031154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492511551 Ry :2S 001: 2S -59.416091069 Ry :2PP001: 2P* -51.118368108 Ry :2P 001: 2P -50.200939744 Ry :3S 001: 3S -6.085357189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.752 0.000 0.000 425.752 :1S 002: 1S -860.325519432 Ry :2S 002: 2S -108.457636883 Ry :2PP002: 2P* -96.814228128 Ry :2P 002: 2P -94.126938543 Ry :3S 002: 3S -13.214231375 Ry :3PP002: 3P* -9.303172049 Ry :3P 002: 3P -8.934111338 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.789 0.000 0.000 58.789 :1S 003: 1S -75.266008558 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838422 0.000000 14883.123151 14888.961574 :RTO002: 2 39.080649 0.000000 34991.585057 35030.665706 :RTO003: 3 50.244367 0.000000 823.004820 873.249187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004205 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002474 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0004205 for atom 1 spin 1) 0.0002459 :BIG check (qbig,qrms,qtot) 0.140D-03 0.201D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00402 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001260 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9960 Expected 0.0111 Next 0.0105 All 0.9978 :INFO : Bounds 0.513D-01 0.200D+00 0.951D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.996 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.513D-01 0.105D-01 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.640D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.325D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.419 0.000 0.000 -117.419 partial forces :FOR003: 3.ATOM 97.994 0.000 0.000 -97.994 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.419 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.994 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.419000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.994000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22758 *10**21 V / m**2 V20 TOT/SRF= 0.19709 -0.01886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11379 0.00000 0.00000 -0.11379 0.00000 0.00000 0.00000 -0.11379 0.00000 0.00000 -0.11379 0.00000 0.00000 0.00000 0.22758 0.00000 0.00000 0.22758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73443 *10**21 V / m**2 V20 TOT/SRF= -1.50206 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86722 0.00000 0.00000 0.86722 0.00000 0.00000 0.00000 0.86722 0.00000 0.00000 0.86722 0.00000 0.00000 0.00000 -1.73443 0.00000 0.00000 -1.73443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51282 *10**21 V / m**2 V20 TOT/SRF= -0.44411 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 -0.51282 0.00000 0.00000 -0.51282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.172 0.000 0.000 -543.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.785 0.000 0.000 -156.785 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275033E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275033E-01 :DEN : DENSITY INTEGRALS = -6269.138940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56173 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970037 -3.5970037 -3.5918007 -3.5918007 -3.5869261 :EIG00006: -3.5857917 -3.4738771 -3.4735960 -2.2207322 -2.2206173 :EIG00011: -2.2200232 -2.2200018 -2.2199798 -2.2199798 -2.2198896 :EIG00016: -2.2198896 -2.2189948 -2.2189566 -1.4116799 -1.4116799 :EIG00021: -1.4104445 -1.4100923 -1.4100923 -1.4088013 -0.5270167 :EIG00026: -0.4353735 -0.0143140 0.0532722 0.0978436 0.0978436 :EIG00031: 0.1388513 0.1766163 0.1766163 0.2459660 0.2478840 :EIG00036: 0.2870193 0.3135964 0.3135964 0.3300939 0.4281341 :EIG00041: 0.4752711 0.5163854 0.5163854 0.6301357 0.6611481 :EIG00046: 0.7265617 0.7983200 0.7983200 0.8242959 0.9734675 :EIG00051: 1.0542351 1.1097680 1.1259993 1.1259993 1.1567166 :EIG00056: 1.1567166 1.2009947 1.2391418 1.2898063 1.4046375 :EIG00061: 1.4046375 1.4630389 1.4630389 1.4714104 1.5008236 :EIG00066: 1.5787840 1.5994084 1.6441819 1.6441819 1.7027774 :EIG00071: 1.7305978 1.8856847 1.9289749 1.9375116 1.9375116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136503 2.00000000 :BAN00031: 31 0.107425 0.179242 2.00000000 :BAN00032: 32 0.126279 0.179242 2.00000000 :BAN00033: 33 0.158896 0.212275 2.00000000 :BAN00034: 34 0.182666 0.247233 2.00000000 :BAN00035: 35 0.188324 0.284131 2.00000000 :BAN00036: 36 0.189531 0.287025 2.00000000 :BAN00037: 37 0.238558 0.315399 1.92238246 :BAN00038: 38 0.238558 0.315836 1.89213755 :BAN00039: 39 0.268310 0.406330 0.10470850 :BAN00040: 40 0.268506 0.429884 0.08077148 :BAN00041: 41 0.351739 0.512956 0.00000000 :BAN00042: 42 0.351739 0.516385 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784087 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231365 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723379 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491319 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985053102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492511744 Ry :2S 001: 2S -59.416091245 Ry :2PP001: 2P* -51.118368284 Ry :2P 001: 2P -50.200939920 Ry :3S 001: 3S -6.085357521 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.752 0.000 0.000 425.752 :1S 002: 1S -860.325520092 Ry :2S 002: 2S -108.457637537 Ry :2PP002: 2P* -96.814228784 Ry :2P 002: 2P -94.126939199 Ry :3S 002: 3S -13.214231874 Ry :3PP002: 3P* -9.303172543 Ry :3P 002: 3P -8.934111826 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.789 0.000 0.000 58.789 :1S 003: 1S -75.266008921 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838426 0.000000 14883.123247 14888.961673 :RTO002: 2 39.080654 0.000000 34991.585064 35030.665718 :RTO003: 3 50.244367 0.000000 823.004821 873.249189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0004191 for atom 1 spin 1) 0.0002451 :BIG check (qbig,qrms,qtot) 0.140D-03 0.201D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000667 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001256 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.9967 Expected 0.0105 Next 0.0101 All 0.9966 :INFO : Bounds 0.514D-01 0.200D+00 0.988D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.148 RED 0.997 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.514D-01 0.101D-01 :DIRP : |BROYD|= 0.915D-05 |PRATT|= 0.643D-04 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.218D-04 |PRATT|= 0.325D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.420 0.000 0.000 -117.420 partial forces :FOR003: 3.ATOM 97.996 0.000 0.000 -97.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.420 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.996000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22738 *10**21 V / m**2 V20 TOT/SRF= 0.19692 -0.01886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11369 0.00000 0.00000 -0.11369 0.00000 0.00000 0.00000 -0.11369 0.00000 0.00000 -0.11369 0.00000 0.00000 0.00000 0.22738 0.00000 0.00000 0.22738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73450 *10**21 V / m**2 V20 TOT/SRF= -1.50212 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 -1.73450 0.00000 0.00000 -1.73450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51281 *10**21 V / m**2 V20 TOT/SRF= -0.44411 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 0.25641 0.00000 0.00000 0.25641 0.00000 0.00000 0.00000 -0.51281 0.00000 0.00000 -0.51281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.169 0.000 0.000 -543.169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.785 0.000 0.000 -156.785 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275030E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275030E-01 :DEN : DENSITY INTEGRALS = -6269.138892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56174 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970044 -3.5970044 -3.5918013 -3.5918013 -3.5869264 :EIG00006: -3.5857920 -3.4738772 -3.4735961 -2.2207325 -2.2206176 :EIG00011: -2.2200234 -2.2200021 -2.2199801 -2.2199801 -2.2198898 :EIG00016: -2.2198898 -2.2189951 -2.2189569 -1.4116799 -1.4116799 :EIG00021: -1.4104446 -1.4100924 -1.4100924 -1.4088014 -0.5270170 :EIG00026: -0.4353737 -0.0143142 0.0532718 0.0978432 0.0978432 :EIG00031: 0.1388506 0.1766160 0.1766160 0.2459657 0.2478838 :EIG00036: 0.2870186 0.3135960 0.3135960 0.3300933 0.4281340 :EIG00041: 0.4752710 0.5163851 0.5163851 0.6301354 0.6611480 :EIG00046: 0.7265617 0.7983199 0.7983199 0.8242958 0.9734674 :EIG00051: 1.0542350 1.1097680 1.1259991 1.1259991 1.1567166 :EIG00056: 1.1567166 1.2009946 1.2391417 1.2898064 1.4046375 :EIG00061: 1.4046375 1.4630389 1.4630389 1.4714104 1.5008233 :EIG00066: 1.5787839 1.5994082 1.6441819 1.6441819 1.7027773 :EIG00071: 1.7305978 1.8856845 1.9289749 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136503 2.00000000 :BAN00031: 31 0.107425 0.179242 2.00000000 :BAN00032: 32 0.126279 0.179242 2.00000000 :BAN00033: 33 0.158895 0.212275 2.00000000 :BAN00034: 34 0.182666 0.247232 2.00000000 :BAN00035: 35 0.188324 0.284131 2.00000000 :BAN00036: 36 0.189531 0.287025 2.00000000 :BAN00037: 37 0.238558 0.315398 1.92238249 :BAN00038: 38 0.238558 0.315835 1.89213780 :BAN00039: 39 0.268310 0.406330 0.10470830 :BAN00040: 40 0.268506 0.429884 0.08077141 :BAN00041: 41 0.351739 0.512956 0.00000000 :BAN00042: 42 0.351739 0.516385 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784086 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231453 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723376 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491315 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985075637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512428 Ry :2S 001: 2S -59.416091876 Ry :2PP001: 2P* -51.118368923 Ry :2P 001: 2P -50.200940558 Ry :3S 001: 3S -6.085358082 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.749 0.000 0.000 425.749 :1S 002: 1S -860.325520298 Ry :2S 002: 2S -108.457637777 Ry :2PP002: 2P* -96.814229017 Ry :2P 002: 2P -94.126939432 Ry :3S 002: 3S -13.214232145 Ry :3PP002: 3P* -9.303172810 Ry :3P 002: 3P -8.934112093 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.788 0.000 0.000 58.788 :1S 003: 1S -75.266009426 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838427 0.000000 14883.123325 14888.961752 :RTO002: 2 39.080655 0.000000 34991.585055 35030.665710 :RTO003: 3 50.244369 0.000000 823.004821 873.249190 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0004170 for atom 1 spin 1) 0.0002439 :BIG check (qbig,qrms,qtot) 0.139D-03 0.200D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000665 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001250 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.9957 Expected 0.0101 Next 0.0089 All 0.9951 :INFO : Bounds 0.517D-01 0.200D+00 0.113D+02 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.173 RED 0.996 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.517D-01 0.886D-02 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.648D-04 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.325D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.420 0.000 0.000 -117.420 partial forces :FOR003: 3.ATOM 97.997 0.000 0.000 -97.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.420 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.997 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.997000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22711 *10**21 V / m**2 V20 TOT/SRF= 0.19668 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11356 0.00000 0.00000 -0.11356 0.00000 0.00000 0.00000 -0.11356 0.00000 0.00000 -0.11356 0.00000 0.00000 0.00000 0.22711 0.00000 0.00000 0.22711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73453 *10**21 V / m**2 V20 TOT/SRF= -1.50215 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86726 0.00000 0.00000 0.86726 0.00000 0.00000 0.00000 0.86726 0.00000 0.00000 0.86726 0.00000 0.00000 0.00000 -1.73453 0.00000 0.00000 -1.73453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51280 *10**21 V / m**2 V20 TOT/SRF= -0.44410 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25640 0.00000 0.00000 0.25640 0.00000 0.00000 0.00000 0.25640 0.00000 0.00000 0.25640 0.00000 0.00000 0.00000 -0.51280 0.00000 0.00000 -0.51280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.165 0.000 0.000 -543.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.790 0.000 0.000 -156.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275027E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275027E-01 :DEN : DENSITY INTEGRALS = -6269.138917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56174 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970047 -3.5970047 -3.5918017 -3.5918017 -3.5869265 :EIG00006: -3.5857921 -3.4738770 -3.4735959 -2.2207321 -2.2206172 :EIG00011: -2.2200230 -2.2200017 -2.2199797 -2.2199797 -2.2198895 :EIG00016: -2.2198895 -2.2189947 -2.2189565 -1.4116797 -1.4116797 :EIG00021: -1.4104444 -1.4100922 -1.4100922 -1.4088013 -0.5270169 :EIG00026: -0.4353736 -0.0143143 0.0532716 0.0978431 0.0978431 :EIG00031: 0.1388503 0.1766159 0.1766159 0.2459656 0.2478837 :EIG00036: 0.2870182 0.3135959 0.3135959 0.3300929 0.4281339 :EIG00041: 0.4752710 0.5163852 0.5163852 0.6301354 0.6611480 :EIG00046: 0.7265619 0.7983199 0.7983199 0.8242958 0.9734672 :EIG00051: 1.0542350 1.1097680 1.1259991 1.1259991 1.1567165 :EIG00056: 1.1567165 1.2009947 1.2391418 1.2898065 1.4046376 :EIG00061: 1.4046376 1.4630390 1.4630390 1.4714104 1.5008231 :EIG00066: 1.5787838 1.5994083 1.6441819 1.6441819 1.7027773 :EIG00071: 1.7305978 1.8856844 1.9289749 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083889 0.136503 2.00000000 :BAN00031: 31 0.107425 0.179242 2.00000000 :BAN00032: 32 0.126279 0.179242 2.00000000 :BAN00033: 33 0.158895 0.212274 2.00000000 :BAN00034: 34 0.182665 0.247232 2.00000000 :BAN00035: 35 0.188323 0.284131 2.00000000 :BAN00036: 36 0.189531 0.287024 2.00000000 :BAN00037: 37 0.238558 0.315398 1.92238249 :BAN00038: 38 0.238558 0.315835 1.89213796 :BAN00039: 39 0.268309 0.406330 0.10470816 :BAN00040: 40 0.268505 0.429884 0.08077140 :BAN00041: 41 0.351739 0.512956 0.00000000 :BAN00042: 42 0.351739 0.516385 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784086 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231521 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723378 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491314 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985071547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512488 Ry :2S 001: 2S -59.416091999 Ry :2PP001: 2P* -51.118369038 Ry :2P 001: 2P -50.200940674 Ry :3S 001: 3S -6.085358325 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.746 0.000 0.000 425.746 :1S 002: 1S -860.325519400 Ry :2S 002: 2S -108.457637033 Ry :2PP002: 2P* -96.814228243 Ry :2P 002: 2P -94.126938662 Ry :3S 002: 3S -13.214231754 Ry :3PP002: 3P* -9.303172420 Ry :3P 002: 3P -8.934111707 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.789 0.000 0.000 58.789 :1S 003: 1S -75.266009116 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838429 0.000000 14883.123398 14888.961828 :RTO002: 2 39.080651 0.000000 34991.585004 35030.665654 :RTO003: 3 50.244366 0.000000 823.004818 873.249185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065051 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0004151 for atom 1 spin 1) 0.0002428 :BIG check (qbig,qrms,qtot) 0.138D-03 0.199D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000660 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001242 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9937 Expected 0.0089 Next 0.0074 All 0.9941 :INFO : Bounds 0.520D-01 0.200D+00 0.135D+02 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.198 RED 0.994 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.520D-01 0.740D-02 :DIRP : |BROYD|= 0.191D-04 |PRATT|= 0.652D-04 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.783D-04 |PRATT|= 0.325D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893898 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.419 0.000 0.000 -117.419 partial forces :FOR003: 3.ATOM 98.001 0.000 0.000 -98.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.419 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.419000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.001000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30682E+00 :EFG001: EFG = 0.22636 *10**21 V / m**2 V20 TOT/SRF= 0.19603 -0.01887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11318 0.00000 0.00000 -0.11318 0.00000 0.00000 0.00000 -0.11318 0.00000 0.00000 -0.11318 0.00000 0.00000 0.00000 0.22636 0.00000 0.00000 0.22636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73451 *10**21 V / m**2 V20 TOT/SRF= -1.50213 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 -1.73451 0.00000 0.00000 -1.73451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40407E+00 :EFG003: EFG = -0.51277 *10**21 V / m**2 V20 TOT/SRF= -0.44407 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25639 0.00000 0.00000 0.25639 0.00000 0.00000 0.00000 0.25639 0.00000 0.00000 0.25639 0.00000 0.00000 0.00000 -0.51277 0.00000 0.00000 -0.51277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.149 0.000 0.000 -543.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.793 0.000 0.000 -156.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3908014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275018E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275018E-01 :DEN : DENSITY INTEGRALS = -6269.138966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41190 -0.56174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01840 0.41190 -0.39350 v5,v5c,v5x -1.31592 -0.56174 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63653 -0.60170 v5,v5c,v5x 0.03482 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970058 -3.5970058 -3.5918028 -3.5918028 -3.5869267 :EIG00006: -3.5857923 -3.4738767 -3.4735956 -2.2207312 -2.2206163 :EIG00011: -2.2200221 -2.2200008 -2.2199788 -2.2199788 -2.2198885 :EIG00016: -2.2198885 -2.2189938 -2.2189556 -1.4116794 -1.4116794 :EIG00021: -1.4104441 -1.4100919 -1.4100919 -1.4088010 -0.5270169 :EIG00026: -0.4353735 -0.0143143 0.0532710 0.0978427 0.0978427 :EIG00031: 0.1388493 0.1766157 0.1766157 0.2459653 0.2478835 :EIG00036: 0.2870170 0.3135954 0.3135954 0.3300918 0.4281338 :EIG00041: 0.4752711 0.5163850 0.5163850 0.6301350 0.6611479 :EIG00046: 0.7265619 0.7983199 0.7983199 0.8242959 0.9734672 :EIG00051: 1.0542350 1.1097681 1.1259989 1.1259989 1.1567166 :EIG00056: 1.1567166 1.2009946 1.2391417 1.2898068 1.4046376 :EIG00061: 1.4046376 1.4630389 1.4630389 1.4714106 1.5008229 :EIG00066: 1.5787836 1.5994082 1.6441820 1.6441820 1.7027772 :EIG00071: 1.7305979 1.8856844 1.9289749 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083888 0.136503 2.00000000 :BAN00031: 31 0.107424 0.179242 2.00000000 :BAN00032: 32 0.126278 0.179242 2.00000000 :BAN00033: 33 0.158894 0.212273 2.00000000 :BAN00034: 34 0.182665 0.247232 2.00000000 :BAN00035: 35 0.188323 0.284130 2.00000000 :BAN00036: 36 0.189530 0.287023 2.00000000 :BAN00037: 37 0.238557 0.315398 1.92238228 :BAN00038: 38 0.238557 0.315835 1.89213828 :BAN00039: 39 0.268309 0.406329 0.10470802 :BAN00040: 40 0.268505 0.429884 0.08077142 :BAN00041: 41 0.351738 0.512956 0.00000000 :BAN00042: 42 0.351738 0.516385 0.00000000 :BAN00043: 43 0.515074 0.681152 0.00000000 :BAN00044: 44 0.538882 0.751373 0.00000000 :BAN00045: 45 0.615251 0.784086 0.00000000 Energy to separate low and high energystates: -0.07257 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79270 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2150 0.0277 2.1324 4.3182 0.0000 1.3399 1.2597 1.2021 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0992 6.1458 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.231780 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1188 -0.4470 0.0097 -0.5978 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.723384 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4092 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.491312 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985067800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512789 Ry :2S 001: 2S -59.416092540 Ry :2PP001: 2P* -51.118369550 Ry :2P 001: 2P -50.200941189 Ry :3S 001: 3S -6.085359123 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.735 0.000 0.000 425.735 :1S 002: 1S -860.325517175 Ry :2S 002: 2S -108.457635120 Ry :2PP002: 2P* -96.814226266 Ry :2P 002: 2P -94.126936694 Ry :3S 002: 3S -13.214230787 Ry :3PP002: 3P* -9.303171457 Ry :3P 002: 3P -8.934110761 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.788 0.000 0.000 58.788 :1S 003: 1S -75.266008849 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838434 0.000000 14883.123444 14888.961878 :RTO002: 2 39.080641 0.000000 34991.584868 35030.665509 :RTO003: 3 50.244362 0.000000 823.004811 873.249173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0004101 for atom 1 spin 1) 0.0002400 :BIG check (qbig,qrms,qtot) 0.137D-03 0.196D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00401 DISTAN 0.0000650 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001223 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.9846 Expected 0.0074 Next 0.2325 All 0.9847 :INFO : Bounds 0.528D-01 0.200D+00 0.430D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 0.985 PRED 0.007 NEXT 0.232 :INFO : DMIXM and Projections 0.528D-01 0.232D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.700D-04 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.453D-02 |PRATT|= 0.326D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478752 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.414 0.000 0.000 -117.414 partial forces :FOR003: 3.ATOM 98.005 0.000 0.000 -98.005 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.414 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.005 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.414000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.005000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18819 *10**21 V / m**2 V20 TOT/SRF= 0.16298 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09410 0.00000 0.00000 -0.09410 0.00000 0.00000 0.00000 -0.09410 0.00000 0.00000 -0.09410 0.00000 0.00000 0.00000 0.18819 0.00000 0.00000 0.18819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73588 *10**21 V / m**2 V20 TOT/SRF= -1.50332 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 0.86794 0.00000 0.00000 0.86794 0.00000 0.00000 0.00000 -1.73588 0.00000 0.00000 -1.73588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51136 *10**21 V / m**2 V20 TOT/SRF= -0.44285 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 0.25568 0.00000 0.00000 0.25568 0.00000 0.00000 0.00000 -0.51136 0.00000 0.00000 -0.51136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 542.965 0.000 0.000 -542.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.900 0.000 0.000 -156.900 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274474E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274474E-01 :DEN : DENSITY INTEGRALS = -6269.138726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41197 -0.39354 v5,v5c,v5x -1.31603 -0.56181 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970899 -3.5970899 -3.5918870 -3.5918870 -3.5869611 :EIG00006: -3.5858267 -3.4738482 -3.4735671 -2.2207067 -2.2205918 :EIG00011: -2.2199976 -2.2199762 -2.2199546 -2.2199546 -2.2198643 :EIG00016: -2.2198643 -2.2189691 -2.2189309 -1.4116500 -1.4116500 :EIG00021: -1.4104186 -1.4100626 -1.4100626 -1.4087755 -0.5270317 :EIG00026: -0.4353773 -0.0143257 0.0532187 0.0978014 0.0978014 :EIG00031: 0.1387661 0.1765830 0.1765830 0.2459291 0.2478605 :EIG00036: 0.2869264 0.3135494 0.3135494 0.3300050 0.4281226 :EIG00041: 0.4752716 0.5163681 0.5163681 0.6301016 0.6611388 :EIG00046: 0.7265637 0.7983205 0.7983205 0.8242920 0.9734623 :EIG00051: 1.0542359 1.1097715 1.1259757 1.1259757 1.1567168 :EIG00056: 1.1567168 1.2009938 1.2391364 1.2898345 1.4046431 :EIG00061: 1.4046431 1.4630354 1.4630354 1.4714170 1.5007870 :EIG00066: 1.5787713 1.5993942 1.6441920 1.6441920 1.7027720 :EIG00071: 1.7306026 1.8856705 1.9289756 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083851 0.136477 2.00000000 :BAN00031: 31 0.107384 0.179226 2.00000000 :BAN00032: 32 0.126230 0.179226 2.00000000 :BAN00033: 33 0.158851 0.212201 2.00000000 :BAN00034: 34 0.182605 0.247192 2.00000000 :BAN00035: 35 0.188273 0.284107 2.00000000 :BAN00036: 36 0.189482 0.286932 2.00000000 :BAN00037: 37 0.238511 0.315352 1.92238299 :BAN00038: 38 0.238511 0.315788 1.89217214 :BAN00039: 39 0.268250 0.406302 0.10468354 :BAN00040: 40 0.268446 0.429867 0.08076133 :BAN00041: 41 0.351683 0.512939 0.00000000 :BAN00042: 42 0.351683 0.516368 0.00000000 :BAN00043: 43 0.515073 0.681161 0.00000000 :BAN00044: 44 0.538889 0.751366 0.00000000 :BAN00045: 45 0.615246 0.784067 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4505 6.2154 0.0277 2.1324 4.3182 0.0000 1.3398 1.2600 1.2022 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.245633 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.723623 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986024925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8357304758 = 26.1223903793 sum_i Sigma_oo(i)*n(i)/2= 81.5962228903 *n/2= 81.6076650662 :EORB -0.701461508152 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492541971 Ry :2S 001: 2S -59.416134735 Ry :2PP001: 2P* -51.118409936 Ry :2P 001: 2P -50.200981746 Ry :3S 001: 3S -6.085425952 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.502 0.000 0.000 425.502 :1S 002: 1S -860.325449605 Ry :2S 002: 2S -108.457579732 Ry :2PP002: 2P* -96.814168494 Ry :2P 002: 2P -94.126879235 Ry :3S 002: 3S -13.214205555 Ry :3PP002: 3P* -9.303146201 Ry :3P 002: 3P -8.934085949 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.739 0.000 0.000 58.739 :1S 003: 1S -75.265989414 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838847 0.000000 14883.128503 14888.967350 :RTO002: 2 39.080261 0.000000 34991.579436 35030.659698 :RTO003: 3 50.243960 0.000000 823.004521 873.248480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478752 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0000790 for atom 2 spin 1) 0.0000563 :BIG check (qbig,qrms,qtot) 0.263D-04 0.436D-04 0.563D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00377 DISTAN 0.0000369 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000228 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.4227 Expected 0.2325 Next 0.9698 All 0.2141 :INFO : Bounds 0.106D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.084 RED 0.423 PRED 0.232 NEXT 0.970 :INFO : DMIXM and Projections 0.103D+00 0.970D+00 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.703D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.136D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478788 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.463 0.000 0.000 -117.463 partial forces :FOR003: 3.ATOM 98.161 0.000 0.000 -98.161 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.463 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.161 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.463000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.161000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.19083 *10**21 V / m**2 V20 TOT/SRF= 0.16527 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09542 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 -0.09542 0.00000 0.00000 -0.09542 0.00000 0.00000 0.00000 0.19083 0.00000 0.00000 0.19083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73543 *10**21 V / m**2 V20 TOT/SRF= -1.50293 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86772 0.00000 0.00000 0.86772 0.00000 0.00000 0.00000 0.86772 0.00000 0.00000 0.86772 0.00000 0.00000 0.00000 -1.73543 0.00000 0.00000 -1.73543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51148 *10**21 V / m**2 V20 TOT/SRF= -0.44295 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 0.25574 0.00000 0.00000 0.25574 0.00000 0.00000 0.00000 -0.51148 0.00000 0.00000 -0.51148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.160 0.000 0.000 -543.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.823 0.000 0.000 -156.823 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274472E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274472E-01 :DEN : DENSITY INTEGRALS = -6269.138255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41198 -0.39354 v5,v5c,v5x -1.31603 -0.56182 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970949 -3.5970949 -3.5918920 -3.5918920 -3.5869663 :EIG00006: -3.5858319 -3.4738452 -3.4735641 -2.2207100 -2.2205950 :EIG00011: -2.2200008 -2.2199795 -2.2199579 -2.2199579 -2.2198676 :EIG00016: -2.2198676 -2.2189724 -2.2189342 -1.4116471 -1.4116471 :EIG00021: -1.4104158 -1.4100596 -1.4100596 -1.4087726 -0.5270347 :EIG00026: -0.4353791 -0.0143266 0.0532146 0.0977968 0.0977968 :EIG00031: 0.1387602 0.1765789 0.1765789 0.2459240 0.2478577 :EIG00036: 0.2869211 0.3135449 0.3135449 0.3299996 0.4281222 :EIG00041: 0.4752721 0.5163662 0.5163662 0.6300984 0.6611370 :EIG00046: 0.7265620 0.7983215 0.7983215 0.8242907 0.9734635 :EIG00051: 1.0542363 1.1097721 1.1259720 1.1259720 1.1567177 :EIG00056: 1.1567177 1.2009938 1.2391349 1.2898385 1.4046440 :EIG00061: 1.4046440 1.4630340 1.4630340 1.4714171 1.5007823 :EIG00066: 1.5787713 1.5993915 1.6441938 1.6441938 1.7027719 :EIG00071: 1.7306030 1.8856690 1.9289756 1.9375108 1.9375108 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136474 2.00000000 :BAN00031: 31 0.107379 0.179225 2.00000000 :BAN00032: 32 0.126225 0.179225 2.00000000 :BAN00033: 33 0.158847 0.212195 2.00000000 :BAN00034: 34 0.182600 0.247187 2.00000000 :BAN00035: 35 0.188268 0.284104 2.00000000 :BAN00036: 36 0.189477 0.286927 2.00000000 :BAN00037: 37 0.238506 0.315347 1.92238562 :BAN00038: 38 0.238506 0.315784 1.89217555 :BAN00039: 39 0.268244 0.406300 0.10468075 :BAN00040: 40 0.268440 0.429867 0.08075807 :BAN00041: 41 0.351679 0.512938 0.00000000 :BAN00042: 42 0.351679 0.516366 0.00000000 :BAN00043: 43 0.515073 0.681163 0.00000000 :BAN00044: 44 0.538891 0.751365 0.00000000 :BAN00045: 45 0.615245 0.784065 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2148 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1456 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195607 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728387 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490296 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985449893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492541949 Ry :2S 001: 2S -59.416135571 Ry :2PP001: 2P* -51.118410577 Ry :2P 001: 2P -50.200982404 Ry :3S 001: 3S -6.085430855 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.614 0.000 0.000 425.614 :1S 002: 1S -860.325461721 Ry :2S 002: 2S -108.457589870 Ry :2PP002: 2P* -96.814179073 Ry :2P 002: 2P -94.126889756 Ry :3S 002: 3S -13.214208943 Ry :3PP002: 3P* -9.303149577 Ry :3P 002: 3P -8.934089216 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.728 0.000 0.000 58.728 :1S 003: 1S -75.265987564 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839189 0.000000 14883.127936 14888.967125 :RTO002: 2 39.081286 0.000000 34991.580245 35030.661531 :RTO003: 3 50.243951 0.000000 823.004562 873.248513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481041 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000669 :DIS : CHARGE DISTANCE ( 0.0004507 for atom 1 spin 1) 0.0002394 :BIG check (qbig,qrms,qtot) 0.150D-03 0.203D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00378 DISTAN 0.0000742 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001551 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 5.0077 Expected 0.9698 Next 0.1639 All 5.8936 :INFO : Bounds 0.516D-01 0.200D+00 0.610D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.109 RED 5.008 PRED 0.970 NEXT 0.164 :INFO : DMIXM and Projections 0.516D-01 0.164D+00 :DIRP : |BROYD|= 0.275D-04 |PRATT|= 0.711D-04 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.792D-04 |PRATT|= 0.401D-03 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.546 0.000 0.000 -117.546 partial forces :FOR003: 3.ATOM 98.095 0.000 0.000 -98.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.546 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.546000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.095000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.18972 *10**21 V / m**2 V20 TOT/SRF= 0.16430 -0.01895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09486 0.00000 0.00000 -0.09486 0.00000 0.00000 0.00000 -0.09486 0.00000 0.00000 -0.09486 0.00000 0.00000 0.00000 0.18972 0.00000 0.00000 0.18972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73560 *10**21 V / m**2 V20 TOT/SRF= -1.50307 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 0.86780 0.00000 0.00000 0.86780 0.00000 0.00000 0.00000 -1.73560 0.00000 0.00000 -1.73560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51142 *10**21 V / m**2 V20 TOT/SRF= -0.44291 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 0.25571 0.00000 0.00000 0.25571 0.00000 0.00000 0.00000 -0.51142 0.00000 0.00000 -0.51142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.091 0.000 0.000 -543.091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.867 0.000 0.000 -156.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274478E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274478E-01 :DEN : DENSITY INTEGRALS = -6269.138498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41197 -0.39354 v5,v5c,v5x -1.31603 -0.56181 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970936 -3.5970936 -3.5918907 -3.5918907 -3.5869651 :EIG00006: -3.5858307 -3.4738460 -3.4735649 -2.2207074 -2.2205924 :EIG00011: -2.2199982 -2.2199769 -2.2199553 -2.2199553 -2.2198651 :EIG00016: -2.2198651 -2.2189699 -2.2189317 -1.4116478 -1.4116478 :EIG00021: -1.4104165 -1.4100603 -1.4100603 -1.4087733 -0.5270330 :EIG00026: -0.4353778 -0.0143263 0.0532161 0.0977986 0.0977986 :EIG00031: 0.1387622 0.1765807 0.1765807 0.2459256 0.2478584 :EIG00036: 0.2869227 0.3135465 0.3135465 0.3300012 0.4281224 :EIG00041: 0.4752720 0.5163670 0.5163670 0.6300998 0.6611377 :EIG00046: 0.7265631 0.7983210 0.7983210 0.8242914 0.9734629 :EIG00051: 1.0542361 1.1097719 1.1259738 1.1259738 1.1567174 :EIG00056: 1.1567174 1.2009940 1.2391360 1.2898366 1.4046436 :EIG00061: 1.4046436 1.4630348 1.4630348 1.4714172 1.5007845 :EIG00066: 1.5787711 1.5993930 1.6441929 1.6441929 1.7027720 :EIG00071: 1.7306027 1.8856698 1.9289757 1.9375106 1.9375106 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136476 2.00000000 :BAN00031: 31 0.107381 0.179226 2.00000000 :BAN00032: 32 0.126227 0.179226 2.00000000 :BAN00033: 33 0.158849 0.212197 2.00000000 :BAN00034: 34 0.182602 0.247189 2.00000000 :BAN00035: 35 0.188270 0.284105 2.00000000 :BAN00036: 36 0.189478 0.286929 2.00000000 :BAN00037: 37 0.238507 0.315349 1.92238483 :BAN00038: 38 0.238507 0.315785 1.89217430 :BAN00039: 39 0.268246 0.406301 0.10468183 :BAN00040: 40 0.268442 0.429867 0.08075904 :BAN00041: 41 0.351680 0.512938 0.00000000 :BAN00042: 42 0.351680 0.516367 0.00000000 :BAN00043: 43 0.515073 0.681162 0.00000000 :BAN00044: 44 0.538890 0.751366 0.00000000 :BAN00045: 45 0.615245 0.784066 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195605 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728402 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490306 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985353785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492543731 Ry :2S 001: 2S -59.416136880 Ry :2PP001: 2P* -51.118411995 Ry :2P 001: 2P -50.200983812 Ry :3S 001: 3S -6.085429708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.575 0.000 0.000 425.575 :1S 002: 1S -860.325454607 Ry :2S 002: 2S -108.457583807 Ry :2PP002: 2P* -96.814172783 Ry :2P 002: 2P -94.126883496 Ry :3S 002: 3S -13.214206299 Ry :3PP002: 3P* -9.303146943 Ry :3P 002: 3P -8.934086639 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.734 0.000 0.000 58.734 :1S 003: 1S -75.265986648 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839172 0.000000 14883.128204 14888.967376 :RTO002: 2 39.081269 0.000000 34991.579847 35030.661115 :RTO003: 3 50.243957 0.000000 823.004539 873.248496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0004558 for atom 1 spin 1) 0.0002434 :BIG check (qbig,qrms,qtot) 0.152D-03 0.206D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00378 DISTAN 0.0000747 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001549 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 1.0025 Expected 0.1639 Next 0.0854 All 0.9987 :INFO : Bounds 0.516D-01 0.200D+00 0.117D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 1.003 PRED 0.164 NEXT 0.085 :INFO : DMIXM and Projections 0.516D-01 0.854D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.719D-04 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.654D-03 |PRATT|= 0.401D-03 ANGLE= 109.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.516 0.000 0.000 -117.516 partial forces :FOR003: 3.ATOM 98.133 0.000 0.000 -98.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.516 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.133 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.516000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.133000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20006 *10**21 V / m**2 V20 TOT/SRF= 0.17326 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10003 0.00000 0.00000 -0.10003 0.00000 0.00000 0.00000 -0.10003 0.00000 0.00000 -0.10003 0.00000 0.00000 0.00000 0.20006 0.00000 0.00000 0.20006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73389 *10**21 V / m**2 V20 TOT/SRF= -1.50159 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86694 0.00000 0.00000 0.86694 0.00000 0.00000 0.00000 0.86694 0.00000 0.00000 0.86694 0.00000 0.00000 0.00000 -1.73389 0.00000 0.00000 -1.73389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51192 *10**21 V / m**2 V20 TOT/SRF= -0.44333 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51192 0.00000 0.00000 -0.51192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.551 0.000 0.000 -543.551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.506 0.000 0.000 -156.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274452E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274452E-01 :DEN : DENSITY INTEGRALS = -6269.136980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41201 -0.39355 v5,v5c,v5x -1.31604 -0.56182 -0.75421 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970957 -3.5970957 -3.5918928 -3.5918928 -3.5869678 :EIG00006: -3.5858333 -3.4738430 -3.4735619 -2.2207268 -2.2206119 :EIG00011: -2.2200176 -2.2199962 -2.2199740 -2.2199740 -2.2198837 :EIG00016: -2.2198837 -2.2189885 -2.2189503 -1.4116452 -1.4116452 :EIG00021: -1.4104140 -1.4100577 -1.4100577 -1.4087709 -0.5270441 :EIG00026: -0.4353864 -0.0143265 0.0532092 0.0977888 0.0977888 :EIG00031: 0.1387545 0.1765704 0.1765704 0.2459182 0.2478570 :EIG00036: 0.2869183 0.3135388 0.3135388 0.3299969 0.4281226 :EIG00041: 0.4752724 0.5163628 0.5163628 0.6300924 0.6611335 :EIG00046: 0.7265545 0.7983249 0.7983249 0.8242874 0.9734676 :EIG00051: 1.0542382 1.1097741 1.1259621 1.1259621 1.1567198 :EIG00056: 1.1567198 1.2009924 1.2391278 1.2898499 1.4046463 :EIG00061: 1.4046463 1.4630285 1.4630285 1.4714163 1.5007703 :EIG00066: 1.5787741 1.5993827 1.6441992 1.6441992 1.7027715 :EIG00071: 1.7306055 1.8856648 1.9289746 1.9375123 1.9375123 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136467 2.00000000 :BAN00031: 31 0.107371 0.179222 2.00000000 :BAN00032: 32 0.126217 0.179222 2.00000000 :BAN00033: 33 0.158839 0.212190 2.00000000 :BAN00034: 34 0.182593 0.247181 2.00000000 :BAN00035: 35 0.188259 0.284102 2.00000000 :BAN00036: 36 0.189471 0.286924 2.00000000 :BAN00037: 37 0.238502 0.315341 1.92238905 :BAN00038: 38 0.238502 0.315777 1.89218065 :BAN00039: 39 0.268240 0.406298 0.10467608 :BAN00040: 40 0.268436 0.429867 0.08075421 :BAN00041: 41 0.351676 0.512935 0.00000000 :BAN00042: 42 0.351676 0.516363 0.00000000 :BAN00043: 43 0.515072 0.681166 0.00000000 :BAN00044: 44 0.538898 0.751361 0.00000000 :BAN00045: 45 0.615247 0.784058 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2148 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195305 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728215 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490254 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985922039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521715 Ry :2S 001: 2S -59.416118391 Ry :2PP001: 2P* -51.118392657 Ry :2P 001: 2P -50.200964551 Ry :3S 001: 3S -6.085430940 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.837 0.000 0.000 425.837 :1S 002: 1S -860.325509964 Ry :2S 002: 2S -108.457630626 Ry :2PP002: 2P* -96.814221448 Ry :2P 002: 2P -94.126931919 Ry :3S 002: 3S -13.214225847 Ry :3PP002: 3P* -9.303166438 Ry :3P 002: 3P -8.934105694 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265997246 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839274 0.000000 14883.125529 14888.964803 :RTO002: 2 39.081408 0.000000 34991.583234 35030.664642 :RTO003: 3 50.243962 0.000000 823.004739 873.248701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0004571 for atom 1 spin 1) 0.0002360 :BIG check (qbig,qrms,qtot) 0.152D-03 0.205D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00381 DISTAN 0.0000731 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001621 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 1.0130 Expected 0.0854 Next 0.0808 All 1.0441 :INFO : Bounds 0.494D-01 0.200D+00 0.124D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.159 RED 1.013 PRED 0.085 NEXT 0.081 :INFO : DMIXM and Projections 0.494D-01 0.808D-01 :DIRP : |BROYD|= 0.258D-04 |PRATT|= 0.679D-04 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.401D-03 ANGLE= 112.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804975 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.714 0.000 0.000 -117.714 partial forces :FOR003: 3.ATOM 97.822 0.000 0.000 -97.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.714 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.822000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19954 *10**21 V / m**2 V20 TOT/SRF= 0.17281 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09977 0.00000 0.00000 -0.09977 0.00000 0.00000 0.00000 -0.09977 0.00000 0.00000 -0.09977 0.00000 0.00000 0.00000 0.19954 0.00000 0.00000 0.19954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73375 *10**21 V / m**2 V20 TOT/SRF= -1.50147 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86687 0.00000 0.00000 0.86687 0.00000 0.00000 0.00000 0.86687 0.00000 0.00000 0.86687 0.00000 0.00000 0.00000 -1.73375 0.00000 0.00000 -1.73375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51190 *10**21 V / m**2 V20 TOT/SRF= -0.44332 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51190 0.00000 0.00000 -0.51190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.466 0.000 0.000 -543.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.506 0.000 0.000 -156.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274442E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274442E-01 :DEN : DENSITY INTEGRALS = -6269.137246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41201 -0.39355 v5,v5c,v5x -1.31603 -0.56182 -0.75421 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970931 -3.5970931 -3.5918901 -3.5918901 -3.5869642 :EIG00006: -3.5858298 -3.4738443 -3.4735632 -2.2207252 -2.2206102 :EIG00011: -2.2200159 -2.2199945 -2.2199723 -2.2199723 -2.2198820 :EIG00016: -2.2198820 -2.2189868 -2.2189486 -1.4116465 -1.4116465 :EIG00021: -1.4104153 -1.4100591 -1.4100591 -1.4087722 -0.5270432 :EIG00026: -0.4353858 -0.0143257 0.0532108 0.0977906 0.0977906 :EIG00031: 0.1387568 0.1765718 0.1765718 0.2459208 0.2478589 :EIG00036: 0.2869207 0.3135407 0.3135407 0.3299994 0.4281231 :EIG00041: 0.4752723 0.5163638 0.5163638 0.6300934 0.6611342 :EIG00046: 0.7265545 0.7983249 0.7983249 0.8242879 0.9734674 :EIG00051: 1.0542383 1.1097742 1.1259629 1.1259629 1.1567198 :EIG00056: 1.1567198 1.2009924 1.2391277 1.2898496 1.4046463 :EIG00061: 1.4046463 1.4630285 1.4630285 1.4714162 1.5007713 :EIG00066: 1.5787745 1.5993830 1.6441989 1.6441989 1.7027714 :EIG00071: 1.7306058 1.8856651 1.9289745 1.9375124 1.9375124 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136468 2.00000000 :BAN00031: 31 0.107373 0.179223 2.00000000 :BAN00032: 32 0.126219 0.179223 2.00000000 :BAN00033: 33 0.158841 0.212192 2.00000000 :BAN00034: 34 0.182595 0.247184 2.00000000 :BAN00035: 35 0.188262 0.284104 2.00000000 :BAN00036: 36 0.189474 0.286927 2.00000000 :BAN00037: 37 0.238505 0.315343 1.92238762 :BAN00038: 38 0.238505 0.315779 1.89217951 :BAN00039: 39 0.268243 0.406299 0.10467705 :BAN00040: 40 0.268439 0.429867 0.08075582 :BAN00041: 41 0.351679 0.512936 0.00000000 :BAN00042: 42 0.351679 0.516364 0.00000000 :BAN00043: 43 0.515072 0.681166 0.00000000 :BAN00044: 44 0.538898 0.751361 0.00000000 :BAN00045: 45 0.615247 0.784059 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195626 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728155 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254922 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490263 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985828844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492517328 Ry :2S 001: 2S -59.416114255 Ry :2PP001: 2P* -51.118388475 Ry :2P 001: 2P -50.200960374 Ry :3S 001: 3S -6.085427928 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.788 0.000 0.000 425.788 :1S 002: 1S -860.325506681 Ry :2S 002: 2S -108.457627757 Ry :2PP002: 2P* -96.814218502 Ry :2P 002: 2P -94.126928983 Ry :3S 002: 3S -13.214224068 Ry :3PP002: 3P* -9.303164671 Ry :3P 002: 3P -8.934103948 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265999275 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839268 0.000000 14883.125454 14888.964722 :RTO002: 2 39.081397 0.000000 34991.583185 35030.664583 :RTO003: 3 50.243983 0.000000 823.004739 873.248722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804975 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002015 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0004709 for atom 1 spin 1) 0.0002424 :BIG check (qbig,qrms,qtot) 0.157D-03 0.210D-03 0.242D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00381 DISTAN 0.0000738 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001647 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 1.0128 Expected 0.0808 Next 0.0790 All 1.0159 :INFO : Bounds 0.487D-01 0.200D+00 0.127D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.190 RED 1.013 PRED 0.081 NEXT 0.079 :INFO : DMIXM and Projections 0.487D-01 0.790D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.680D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.524D-04 |PRATT|= 0.401D-03 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.678 0.000 0.000 -117.678 partial forces :FOR003: 3.ATOM 97.823 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.678 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.678000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.823000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19975 *10**21 V / m**2 V20 TOT/SRF= 0.17299 -0.01892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09987 0.00000 0.00000 -0.09987 0.00000 0.00000 0.00000 -0.09987 0.00000 0.00000 -0.09987 0.00000 0.00000 0.00000 0.19975 0.00000 0.00000 0.19975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73379 *10**21 V / m**2 V20 TOT/SRF= -1.50150 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86689 0.00000 0.00000 0.86689 0.00000 0.00000 0.00000 0.86689 0.00000 0.00000 0.86689 0.00000 0.00000 0.00000 -1.73379 0.00000 0.00000 -1.73379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51191 *10**21 V / m**2 V20 TOT/SRF= -0.44333 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 0.25596 0.00000 0.00000 0.25596 0.00000 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.510 0.000 0.000 -543.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.501 0.000 0.000 -156.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904637E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904637E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274445E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274445E-01 :DEN : DENSITY INTEGRALS = -6269.137130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41201 -0.39355 v5,v5c,v5x -1.31604 -0.56182 -0.75421 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970943 -3.5970943 -3.5918913 -3.5918913 -3.5869654 :EIG00006: -3.5858310 -3.4738436 -3.4735625 -2.2207261 -2.2206111 :EIG00011: -2.2200168 -2.2199954 -2.2199732 -2.2199732 -2.2198829 :EIG00016: -2.2198829 -2.2189877 -2.2189495 -1.4116459 -1.4116459 :EIG00021: -1.4104147 -1.4100584 -1.4100584 -1.4087716 -0.5270438 :EIG00026: -0.4353862 -0.0143260 0.0532099 0.0977897 0.0977897 :EIG00031: 0.1387556 0.1765711 0.1765711 0.2459198 0.2478583 :EIG00036: 0.2869195 0.3135398 0.3135398 0.3299982 0.4281229 :EIG00041: 0.4752724 0.5163634 0.5163634 0.6300928 0.6611339 :EIG00046: 0.7265544 0.7983250 0.7983250 0.8242877 0.9734676 :EIG00051: 1.0542383 1.1097742 1.1259623 1.1259623 1.1567199 :EIG00056: 1.1567199 1.2009924 1.2391276 1.2898500 1.4046464 :EIG00061: 1.4046464 1.4630284 1.4630284 1.4714163 1.5007706 :EIG00066: 1.5787744 1.5993827 1.6441992 1.6441992 1.7027715 :EIG00071: 1.7306058 1.8856649 1.9289745 1.9375124 1.9375124 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136467 2.00000000 :BAN00031: 31 0.107372 0.179222 2.00000000 :BAN00032: 32 0.126218 0.179222 2.00000000 :BAN00033: 33 0.158840 0.212191 2.00000000 :BAN00034: 34 0.182594 0.247183 2.00000000 :BAN00035: 35 0.188261 0.284103 2.00000000 :BAN00036: 36 0.189473 0.286925 2.00000000 :BAN00037: 37 0.238504 0.315342 1.92238813 :BAN00038: 38 0.238504 0.315778 1.89218011 :BAN00039: 39 0.268241 0.406299 0.10467649 :BAN00040: 40 0.268438 0.429867 0.08075527 :BAN00041: 41 0.351678 0.512935 0.00000000 :BAN00042: 42 0.351678 0.516363 0.00000000 :BAN00043: 43 0.515072 0.681166 0.00000000 :BAN00044: 44 0.538898 0.751361 0.00000000 :BAN00045: 45 0.615247 0.784059 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195595 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728174 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490258 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985873133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492518286 Ry :2S 001: 2S -59.416115291 Ry :2PP001: 2P* -51.118389498 Ry :2P 001: 2P -50.200961398 Ry :3S 001: 3S -6.085429116 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.814 0.000 0.000 425.814 :1S 002: 1S -860.325508663 Ry :2S 002: 2S -108.457629463 Ry :2PP002: 2P* -96.814220263 Ry :2P 002: 2P -94.126930736 Ry :3S 002: 3S -13.214225016 Ry :3PP002: 3P* -9.303165613 Ry :3P 002: 3P -8.934104877 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265998629 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839274 0.000000 14883.125443 14888.964717 :RTO002: 2 39.081404 0.000000 34991.583235 35030.664639 :RTO003: 3 50.243974 0.000000 823.004741 873.248715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5781678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549212 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002003 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000537 :DIS : CHARGE DISTANCE ( 0.0004655 for atom 1 spin 1) 0.0002398 :BIG check (qbig,qrms,qtot) 0.155D-03 0.208D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00381 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001636 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9940 Expected 0.0790 Next 0.0776 All 0.9934 :INFO : Bounds 0.490D-01 0.200D+00 0.129D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.221 RED 0.994 PRED 0.079 NEXT 0.078 :INFO : DMIXM and Projections 0.490D-01 0.776D-01 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.686D-04 ANGLE= 131.9 DEGREES :DIRB : |BROYD|= 0.360D-03 |PRATT|= 0.401D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.696 0.000 0.000 -117.696 partial forces :FOR003: 3.ATOM 97.818 0.000 0.000 -97.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.696 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.696000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.818000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20321 *10**21 V / m**2 V20 TOT/SRF= 0.17598 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10160 0.00000 0.00000 -0.10160 0.00000 0.00000 0.00000 -0.10160 0.00000 0.00000 -0.10160 0.00000 0.00000 0.00000 0.20321 0.00000 0.00000 0.20321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73326 *10**21 V / m**2 V20 TOT/SRF= -1.50105 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86663 0.00000 0.00000 0.86663 0.00000 0.00000 0.00000 0.86663 0.00000 0.00000 0.86663 0.00000 0.00000 0.00000 -1.73326 0.00000 0.00000 -1.73326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51203 *10**21 V / m**2 V20 TOT/SRF= -0.44343 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 -0.51203 0.00000 0.00000 -0.51203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.317 0.000 0.000 -543.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.484 0.000 0.000 -156.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274440E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274440E-01 :DEN : DENSITY INTEGRALS = -6269.137232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56181 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41200 -0.39355 v5,v5c,v5x -1.31602 -0.56181 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970869 -3.5970869 -3.5918839 -3.5918839 -3.5869646 :EIG00006: -3.5858302 -3.4738475 -3.4735664 -2.2207255 -2.2206106 :EIG00011: -2.2200162 -2.2199949 -2.2199726 -2.2199726 -2.2198823 :EIG00016: -2.2198823 -2.2189871 -2.2189489 -1.4116499 -1.4116499 :EIG00021: -1.4104184 -1.4100624 -1.4100624 -1.4087753 -0.5270412 :EIG00026: -0.4353851 -0.0143244 0.0532160 0.0977927 0.0977927 :EIG00031: 0.1387642 0.1765739 0.1765739 0.2459218 0.2478591 :EIG00036: 0.2869284 0.3135431 0.3135431 0.3300066 0.4281239 :EIG00041: 0.4752715 0.5163638 0.5163638 0.6300959 0.6611341 :EIG00046: 0.7265531 0.7983249 0.7983249 0.8242882 0.9734661 :EIG00051: 1.0542382 1.1097737 1.1259650 1.1259650 1.1567195 :EIG00056: 1.1567195 1.2009914 1.2391271 1.2898478 1.4046451 :EIG00061: 1.4046451 1.4630279 1.4630279 1.4714142 1.5007740 :EIG00066: 1.5787752 1.5993830 1.6441976 1.6441976 1.7027708 :EIG00071: 1.7306060 1.8856659 1.9289742 1.9375126 1.9375126 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136469 2.00000000 :BAN00031: 31 0.107376 0.179225 2.00000000 :BAN00032: 32 0.126222 0.179225 2.00000000 :BAN00033: 33 0.158844 0.212198 2.00000000 :BAN00034: 34 0.182599 0.247185 2.00000000 :BAN00035: 35 0.188265 0.284104 2.00000000 :BAN00036: 36 0.189477 0.286934 2.00000000 :BAN00037: 37 0.238507 0.315345 1.92238876 :BAN00038: 38 0.238507 0.315782 1.89217696 :BAN00039: 39 0.268245 0.406301 0.10468021 :BAN00040: 40 0.268441 0.429869 0.08075407 :BAN00041: 41 0.351683 0.512936 0.00000000 :BAN00042: 42 0.351683 0.516364 0.00000000 :BAN00043: 43 0.515072 0.681164 0.00000000 :BAN00044: 44 0.538896 0.751362 0.00000000 :BAN00045: 45 0.615246 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193674 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728040 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490282 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985761928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492519925 Ry :2S 001: 2S -59.416114520 Ry :2PP001: 2P* -51.118389075 Ry :2P 001: 2P -50.200960942 Ry :3S 001: 3S -6.085424056 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.706 0.000 0.000 425.706 :1S 002: 1S -860.325509622 Ry :2S 002: 2S -108.457630283 Ry :2PP002: 2P* -96.814221144 Ry :2P 002: 2P -94.126931609 Ry :3S 002: 3S -13.214224384 Ry :3PP002: 3P* -9.303164991 Ry :3P 002: 3P -8.934104235 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.681 0.000 0.000 58.681 :1S 003: 1S -75.266002584 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839233 0.000000 14883.125148 14888.964381 :RTO002: 2 39.081396 0.000000 34991.583820 35030.665216 :RTO003: 3 50.244030 0.000000 823.004770 873.248799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000593 :DIS : CHARGE DISTANCE ( 0.0004929 for atom 1 spin 1) 0.0002541 :BIG check (qbig,qrms,qtot) 0.164D-03 0.220D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00380 DISTAN 0.0000776 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001730 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0576 Expected 0.0776 Next 0.0736 All 1.0576 :INFO : Bounds 0.463D-01 0.200D+00 0.136D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 1.058 PRED 0.078 NEXT 0.074 :INFO : DMIXM and Projections 0.463D-01 0.736D-01 :DIRP : |BROYD|= 0.156D-04 |PRATT|= 0.691D-04 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.754D-04 |PRATT|= 0.401D-03 ANGLE= 142.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478829 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.611 0.000 0.000 -117.611 partial forces :FOR003: 3.ATOM 97.803 0.000 0.000 -97.803 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.611 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.803 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.611000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.803000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.20379 *10**21 V / m**2 V20 TOT/SRF= 0.17649 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10190 0.00000 0.00000 -0.10190 0.00000 0.00000 0.00000 -0.10190 0.00000 0.00000 -0.10190 0.00000 0.00000 0.00000 0.20379 0.00000 0.00000 0.20379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73318 *10**21 V / m**2 V20 TOT/SRF= -1.50098 -0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86659 0.00000 0.00000 0.86659 0.00000 0.00000 0.00000 0.86659 0.00000 0.00000 0.86659 0.00000 0.00000 0.00000 -1.73318 0.00000 0.00000 -1.73318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51206 *10**21 V / m**2 V20 TOT/SRF= -0.44345 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 0.25603 0.00000 0.00000 0.25603 0.00000 0.00000 0.00000 -0.51206 0.00000 0.00000 -0.51206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.291 0.000 0.000 -543.291 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.479 0.000 0.000 -156.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904929E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274437E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274437E-01 :DEN : DENSITY INTEGRALS = -6269.137229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41200 -0.39355 v5,v5c,v5x -1.31602 -0.56180 -0.75422 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970856 -3.5970856 -3.5918826 -3.5918826 -3.5869646 :EIG00006: -3.5858302 -3.4738481 -3.4735670 -2.2207258 -2.2206109 :EIG00011: -2.2200165 -2.2199951 -2.2199728 -2.2199728 -2.2198826 :EIG00016: -2.2198826 -2.2189874 -2.2189492 -1.4116504 -1.4116504 :EIG00021: -1.4104188 -1.4100630 -1.4100630 -1.4087757 -0.5270410 :EIG00026: -0.4353851 -0.0143242 0.0532169 0.0977930 0.0977930 :EIG00031: 0.1387656 0.1765741 0.1765741 0.2459220 0.2478592 :EIG00036: 0.2869299 0.3135435 0.3135435 0.3300081 0.4281241 :EIG00041: 0.4752714 0.5163638 0.5163638 0.6300964 0.6611340 :EIG00046: 0.7265527 0.7983250 0.7983250 0.8242882 0.9734659 :EIG00051: 1.0542383 1.1097737 1.1259653 1.1259653 1.1567194 :EIG00056: 1.1567194 1.2009912 1.2391269 1.2898476 1.4046448 :EIG00061: 1.4046448 1.4630277 1.4630277 1.4714138 1.5007744 :EIG00066: 1.5787754 1.5993829 1.6441974 1.6441974 1.7027707 :EIG00071: 1.7306060 1.8856661 1.9289741 1.9375127 1.9375127 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136470 2.00000000 :BAN00031: 31 0.107376 0.179225 2.00000000 :BAN00032: 32 0.126223 0.179225 2.00000000 :BAN00033: 33 0.158844 0.212199 2.00000000 :BAN00034: 34 0.182600 0.247186 2.00000000 :BAN00035: 35 0.188265 0.284104 2.00000000 :BAN00036: 36 0.189477 0.286936 2.00000000 :BAN00037: 37 0.238508 0.315345 1.92238901 :BAN00038: 38 0.238508 0.315782 1.89217651 :BAN00039: 39 0.268246 0.406301 0.10468077 :BAN00040: 40 0.268442 0.429869 0.08075371 :BAN00041: 41 0.351683 0.512936 0.00000000 :BAN00042: 42 0.351683 0.516364 0.00000000 :BAN00043: 43 0.515072 0.681163 0.00000000 :BAN00044: 44 0.538896 0.751362 0.00000000 :BAN00045: 45 0.615246 0.784060 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2147 0.0277 2.1324 4.3182 0.0000 1.3390 1.2580 1.2024 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1455 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193292 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622210.0162 0.0096 0.5477 1.0745 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5977 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.727997 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490287 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985751686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492520259 Ry :2S 001: 2S -59.416114412 Ry :2PP001: 2P* -51.118389030 Ry :2P 001: 2P -50.200960891 Ry :3S 001: 3S -6.085423228 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.691 0.000 0.000 425.691 :1S 002: 1S -860.325510027 Ry :2S 002: 2S -108.457630679 Ry :2PP002: 2P* -96.814221546 Ry :2P 002: 2P -94.126932010 Ry :3S 002: 3S -13.214224632 Ry :3PP002: 3P* -9.303165240 Ry :3P 002: 3P -8.934104482 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.681 0.000 0.000 58.681 :1S 003: 1S -75.266003207 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839226 0.000000 14883.125106 14888.964333 :RTO002: 2 39.081401 0.000000 34991.583908 35030.665309 :RTO003: 3 50.244037 0.000000 823.004774 873.248812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5782172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1063351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8481278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478829 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002127 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0004980 for atom 1 spin 1) 0.0002569 :BIG check (qbig,qrms,qtot) 0.166D-03 0.222D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00380 DISTAN 0.0000786 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001749 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 1.0115 Expected 0.0736 Next 0.0588 All 1.0112 :INFO : Bounds 0.458D-01 0.200D+00 0.170D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 1.012 PRED 0.074 NEXT 0.059 :INFO : DMIXM and Projections 0.458D-01 0.588D-01 :DIRP : |BROYD|= 0.333D-03 |PRATT|= 0.697D-04 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.401D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.600 0.000 0.000 -117.600 partial forces :FOR003: 3.ATOM 97.798 0.000 0.000 -97.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.600 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.600000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.798000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19671 *10**21 V / m**2 V20 TOT/SRF= 0.17035 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09835 0.00000 0.00000 -0.09835 0.00000 0.00000 0.00000 -0.09835 0.00000 0.00000 -0.09835 0.00000 0.00000 0.00000 0.19671 0.00000 0.00000 0.19671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73434 *10**21 V / m**2 V20 TOT/SRF= -1.50199 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 0.86717 0.00000 0.00000 0.86717 0.00000 0.00000 0.00000 -1.73434 0.00000 0.00000 -1.73434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51169 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.539 0.000 0.000 -543.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.618 0.000 0.000 -156.618 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274532E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274532E-01 :DEN : DENSITY INTEGRALS = -6269.137461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41199 -0.39354 v5,v5c,v5x -1.31606 -0.56185 -0.75421 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971115 -3.5971115 -3.5919086 -3.5919086 -3.5869654 :EIG00006: -3.5858309 -3.4738433 -3.4735622 -2.2207116 -2.2205967 :EIG00011: -2.2200024 -2.2199811 -2.2199597 -2.2199597 -2.2198695 :EIG00016: -2.2198695 -2.2189745 -2.2189363 -1.4116451 -1.4116451 :EIG00021: -1.4104145 -1.4100576 -1.4100576 -1.4087714 -0.5270378 :EIG00026: -0.4353780 -0.0143275 0.0532013 0.0977904 0.0977904 :EIG00031: 0.1387406 0.1765737 0.1765737 0.2459187 0.2478565 :EIG00036: 0.2869005 0.3135381 0.3135381 0.3299807 0.4281224 :EIG00041: 0.4752752 0.5163675 0.5163675 0.6300899 0.6611356 :EIG00046: 0.7265616 0.7983230 0.7983230 0.8242902 0.9734672 :EIG00051: 1.0542357 1.1097747 1.1259637 1.1259637 1.1567206 :EIG00056: 1.1567206 1.2009963 1.2391356 1.2898477 1.4046483 :EIG00061: 1.4046483 1.4630326 1.4630326 1.4714190 1.5007725 :EIG00066: 1.5787713 1.5993887 1.6441970 1.6441970 1.7027723 :EIG00071: 1.7306036 1.8856651 1.9289765 1.9375117 1.9375117 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083838 0.136469 2.00000000 :BAN00031: 31 0.107372 0.179222 2.00000000 :BAN00032: 32 0.126215 0.179222 2.00000000 :BAN00033: 33 0.158840 0.212180 2.00000000 :BAN00034: 34 0.182588 0.247181 2.00000000 :BAN00035: 35 0.188258 0.284103 2.00000000 :BAN00036: 36 0.189467 0.286907 2.00000000 :BAN00037: 37 0.238499 0.315340 1.92238310 :BAN00038: 38 0.238499 0.315777 1.89218246 :BAN00039: 39 0.268236 0.406297 0.10467336 :BAN00040: 40 0.268433 0.429865 0.08076107 :BAN00041: 41 0.351668 0.512939 0.00000000 :BAN00042: 42 0.351668 0.516368 0.00000000 :BAN00043: 43 0.515075 0.681169 0.00000000 :BAN00044: 44 0.538897 0.751364 0.00000000 :BAN00045: 45 0.615247 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2148 0.0277 2.1324 4.3182 0.0000 1.3390 1.2581 1.2024 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1456 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.200881 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728693 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0866 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490222 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985785135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492522513 Ry :2S 001: 2S -59.416123636 Ry :2PP001: 2P* -51.118397305 Ry :2P 001: 2P -50.200969254 Ry :3S 001: 3S -6.085440895 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.852 0.000 0.000 425.852 :1S 002: 1S -860.325501035 Ry :2S 002: 2S -108.457620645 Ry :2PP002: 2P* -96.814211769 Ry :2P 002: 2P -94.126922201 Ry :3S 002: 3S -13.214211023 Ry :3PP002: 3P* -9.303151641 Ry :3P 002: 3P -8.934090834 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265992830 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839322 0.000000 14883.125400 14888.964722 :RTO002: 2 39.081115 0.000000 34991.583325 35030.664440 :RTO003: 3 50.243947 0.000000 823.004726 873.248673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1064700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DIS : CHARGE DISTANCE ( 0.0003743 for atom 1 spin 1) 0.0001880 :BIG check (qbig,qrms,qtot) 0.125D-03 0.164D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00392 DISTAN 0.0000572 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001300 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.7358 Expected 0.0588 Next 0.0787 All 0.7426 :INFO : Bounds 0.617D-01 0.200D+00 0.127D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 4.323 RED 0.736 PRED 0.059 NEXT 0.079 :INFO : DMIXM and Projections 0.617D-01 0.787D-01 :DIRP : |BROYD|= 0.872D-04 |PRATT|= 0.690D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.401D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.687 0.000 0.000 -117.687 partial forces :FOR003: 3.ATOM 97.918 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.687 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.918000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.19588 *10**21 V / m**2 V20 TOT/SRF= 0.16964 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09794 0.00000 0.00000 -0.09794 0.00000 0.00000 0.00000 -0.09794 0.00000 0.00000 -0.09794 0.00000 0.00000 0.00000 0.19588 0.00000 0.00000 0.19588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73451 *10**21 V / m**2 V20 TOT/SRF= -1.50213 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 0.86725 0.00000 0.00000 0.86725 0.00000 0.00000 0.00000 -1.73451 0.00000 0.00000 -1.73451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51163 *10**21 V / m**2 V20 TOT/SRF= -0.44308 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 0.00000 0.00000 0.00000 -0.51163 0.00000 0.00000 -0.51163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.611 0.000 0.000 -543.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.638 0.000 0.000 -156.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274560E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274560E-01 :DEN : DENSITY INTEGRALS = -6269.137454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39353 v5,v5c,v5x -1.31607 -0.56186 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971194 -3.5971194 -3.5919166 -3.5919166 -3.5869672 :EIG00006: -3.5858327 -3.4738415 -3.4735604 -2.2207079 -2.2205930 :EIG00011: -2.2199987 -2.2199774 -2.2199563 -2.2199563 -2.2198660 :EIG00016: -2.2198660 -2.2189711 -2.2189329 -1.4116431 -1.4116431 :EIG00021: -1.4104128 -1.4100557 -1.4100557 -1.4087697 -0.5270373 :EIG00026: -0.4353765 -0.0143286 0.0531969 0.0977889 0.0977889 :EIG00031: 0.1387333 0.1765729 0.1765729 0.2459166 0.2478549 :EIG00036: 0.2868920 0.3135358 0.3135358 0.3299726 0.4281217 :EIG00041: 0.4752762 0.5163678 0.5163678 0.6300878 0.6611356 :EIG00046: 0.7265635 0.7983226 0.7983226 0.8242905 0.9734676 :EIG00051: 1.0542349 1.1097748 1.1259630 1.1259630 1.1567210 :EIG00056: 1.1567210 1.2009975 1.2391376 1.2898479 1.4046490 :EIG00061: 1.4046490 1.4630337 1.4630337 1.4714201 1.5007719 :EIG00066: 1.5787701 1.5993901 1.6441970 1.6441970 1.7027726 :EIG00071: 1.7306030 1.8856649 1.9289770 1.9375115 1.9375115 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083836 0.136469 2.00000000 :BAN00031: 31 0.107371 0.179221 2.00000000 :BAN00032: 32 0.126213 0.179221 2.00000000 :BAN00033: 33 0.158838 0.212174 2.00000000 :BAN00034: 34 0.182584 0.247179 2.00000000 :BAN00035: 35 0.188255 0.284102 2.00000000 :BAN00036: 36 0.189464 0.286898 2.00000000 :BAN00037: 37 0.238495 0.315338 1.92238197 :BAN00038: 38 0.238495 0.315774 1.89218420 :BAN00039: 39 0.268233 0.406295 0.10467151 :BAN00040: 40 0.268429 0.429864 0.08076231 :BAN00041: 41 0.351663 0.512940 0.00000000 :BAN00042: 42 0.351663 0.516368 0.00000000 :BAN00043: 43 0.515076 0.681171 0.00000000 :BAN00044: 44 0.538897 0.751364 0.00000000 :BAN00045: 45 0.615247 0.784061 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2149 0.0277 2.1324 4.3182 0.0000 1.3390 1.2581 1.2025 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1457 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.202728 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6125 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.728880 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254915 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1281 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490201 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985818423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492526186 Ry :2S 001: 2S -59.416128591 Ry :2PP001: 2P* -51.118402092 Ry :2P 001: 2P -50.200974056 Ry :3S 001: 3S -6.085446892 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.901 0.000 0.000 425.901 :1S 002: 1S -860.325498058 Ry :2S 002: 2S -108.457617605 Ry :2PP002: 2P* -96.814208764 Ry :2P 002: 2P -94.126919191 Ry :3S 002: 3S -13.214207386 Ry :3PP002: 3P* -9.303148018 Ry :3P 002: 3P -8.934087207 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.704 0.000 0.000 58.704 :1S 003: 1S -75.265989102 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839347 0.000000 14883.125282 14888.964629 :RTO002: 2 39.081045 0.000000 34991.583360 35030.664405 :RTO003: 3 50.243914 0.000000 823.004724 873.248638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1065113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480471 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479082 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0003363 for atom 1 spin 1) 0.0001680 :BIG check (qbig,qrms,qtot) 0.112D-03 0.147D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001174 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9034 Expected 0.0787 Next 0.0825 All 0.9035 :INFO : Bounds 0.683D-01 0.200D+00 0.121D+01 0.683D-01 :DIRM : MEMORY 8/8 RESCALE 4.901 RED 0.903 PRED 0.079 NEXT 0.083 :INFO : DMIXM and Projections 0.683D-01 0.825D-01 :DIRP : |BROYD|= 0.927D-03 |PRATT|= 0.782D-04 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.423D-02 |PRATT|= 0.403D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479357 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.710 0.000 0.000 -117.710 partial forces :FOR003: 3.ATOM 97.934 0.000 0.000 -97.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.710 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.934000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.18280 *10**21 V / m**2 V20 TOT/SRF= 0.15831 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09140 0.00000 0.00000 -0.09140 0.00000 0.00000 0.00000 -0.09140 0.00000 0.00000 -0.09140 0.00000 0.00000 0.00000 0.18280 0.00000 0.00000 0.18280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73596 *10**21 V / m**2 V20 TOT/SRF= -1.50338 -0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86798 0.00000 0.00000 0.86798 0.00000 0.00000 0.00000 0.86798 0.00000 0.00000 0.86798 0.00000 0.00000 0.00000 -1.73596 0.00000 0.00000 -1.73596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51101 *10**21 V / m**2 V20 TOT/SRF= -0.44254 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 -0.51101 0.00000 0.00000 -0.51101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.672 0.000 0.000 -544.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.658 0.000 0.000 -156.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178052E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274741E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274741E-01 :DEN : DENSITY INTEGRALS = -6269.137301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971997 -3.5971997 -3.5919970 -3.5919970 -3.5869763 :EIG00006: -3.5858419 -3.4738151 -3.4735339 -2.2206837 -2.2205687 :EIG00011: -2.2199746 -2.2199532 -2.2199337 -2.2199337 -2.2198435 :EIG00016: -2.2198435 -2.2189489 -2.2189107 -1.4116156 -1.4116156 :EIG00021: -1.4103881 -1.4100281 -1.4100281 -1.4087450 -0.5270448 :EIG00026: -0.4353730 -0.0143397 0.0531444 0.0977675 0.0977675 :EIG00031: 0.1386532 0.1765563 0.1765563 0.2458964 0.2478432 :EIG00036: 0.2868016 0.3135095 0.3135095 0.3298873 0.4281131 :EIG00041: 0.4752859 0.5163671 0.5163671 0.6300599 0.6611341 :EIG00046: 0.7265762 0.7983212 0.7983212 0.8242909 0.9734775 :EIG00051: 1.0542309 1.1097774 1.1259464 1.1259464 1.1567257 :EIG00056: 1.1567257 1.2010068 1.2391497 1.2898608 1.4046585 :EIG00061: 1.4046585 1.4630400 1.4630400 1.4714332 1.5007543 :EIG00066: 1.5787610 1.5993959 1.6442047 1.6442047 1.7027754 :EIG00071: 1.7305997 1.8856593 1.9289816 1.9375103 1.9375103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083802 0.136454 2.00000000 :BAN00031: 31 0.107346 0.179205 2.00000000 :BAN00032: 32 0.126178 0.179205 2.00000000 :BAN00033: 33 0.158813 0.212112 2.00000000 :BAN00034: 34 0.182540 0.247156 2.00000000 :BAN00035: 35 0.188222 0.284091 2.00000000 :BAN00036: 36 0.189426 0.286808 2.00000000 :BAN00037: 37 0.238461 0.315311 1.92237194 :BAN00038: 38 0.238461 0.315748 1.89221102 :BAN00039: 39 0.268197 0.406276 0.10465106 :BAN00040: 40 0.268393 0.429850 0.08078088 :BAN00041: 41 0.351613 0.512939 0.00000000 :BAN00042: 42 0.351613 0.516367 0.00000000 :BAN00043: 43 0.515083 0.681189 0.00000000 :BAN00044: 44 0.538909 0.751362 0.00000000 :BAN00045: 45 0.615251 0.784053 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3183 0.0000 1.3389 1.2585 1.2026 2.4153 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.223942 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.730472 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1281 0.0394 0.1524 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489973 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986403924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8333571162 = 26.122266449 sum_i Sigma_oo(i)*n(i)/2= 81.5954668394 *n/2= 81.6276779751 :EORB -0.704752229226 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492537586 Ry :2S 001: 2S -59.416157352 Ry :2PP001: 2P* -51.118428334 Ry :2P 001: 2P -50.201000529 Ry :3S 001: 3S -6.085503352 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.555 0.000 0.000 426.555 :1S 002: 1S -860.325470963 Ry :2S 002: 2S -108.457591589 Ry :2PP002: 2P* -96.814182658 Ry :2P 002: 2P -94.126893100 Ry :3S 002: 3S -13.214183158 Ry :3PP002: 3P* -9.303123947 Ry :3P 002: 3P -8.934063229 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.709 0.000 0.000 58.709 :1S 003: 1S -75.265953693 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839664 0.000000 14883.123418 14888.963082 :RTO002: 2 39.080630 0.000000 34991.583053 35030.663684 :RTO003: 3 50.243511 0.000000 823.004713 873.248223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479020 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479357 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000355 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000355 for atom 2 spin 1) 0.0000206 :BIG check (qbig,qrms,qtot) 0.118D-04 0.164D-04 0.206D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000109 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000073 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.1552 Expected 0.0825 Next 0.7948 All 0.0712 :INFO : Bounds 0.137D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.389 RED 0.155 PRED 0.083 NEXT 0.795 :INFO : DMIXM and Projections 0.126D+00 0.795D+00 :DIRP : |BROYD|= 0.659D-04 |PRATT|= 0.272D-04 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.527D-04 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479270 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.117 0.000 0.000 -118.117 partial forces :FOR003: 3.ATOM 97.949 0.000 0.000 -97.949 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.117 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.949 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.117000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.949000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18406 *10**21 V / m**2 V20 TOT/SRF= 0.15940 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09203 0.00000 0.00000 -0.09203 0.00000 0.00000 0.00000 -0.09203 0.00000 0.00000 -0.09203 0.00000 0.00000 0.00000 0.18406 0.00000 0.00000 0.18406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73566 *10**21 V / m**2 V20 TOT/SRF= -1.50313 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 -1.73566 0.00000 0.00000 -1.73566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.699 0.000 0.000 -544.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.578 0.000 0.000 -156.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902424E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902424E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274722E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274722E-01 :DEN : DENSITY INTEGRALS = -6269.137140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41201 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972016 -3.5972016 -3.5919988 -3.5919988 -3.5869752 :EIG00006: -3.5858407 -3.4738127 -3.4735315 -2.2206879 -2.2205729 :EIG00011: -2.2199787 -2.2199574 -2.2199375 -2.2199375 -2.2198473 :EIG00016: -2.2198473 -2.2189527 -2.2189145 -1.4116133 -1.4116133 :EIG00021: -1.4103858 -1.4100258 -1.4100258 -1.4087427 -0.5270488 :EIG00026: -0.4353770 -0.0143403 0.0531420 0.0977651 0.0977651 :EIG00031: 0.1386507 0.1765533 0.1765533 0.2458957 0.2478434 :EIG00036: 0.2867991 0.3135078 0.3135078 0.3298850 0.4281118 :EIG00041: 0.4752854 0.5163648 0.5163648 0.6300576 0.6611332 :EIG00046: 0.7265738 0.7983217 0.7983217 0.8242899 0.9734788 :EIG00051: 1.0542312 1.1097769 1.1259438 1.1259438 1.1567257 :EIG00056: 1.1567257 1.2010056 1.2391470 1.2898630 1.4046584 :EIG00061: 1.4046584 1.4630385 1.4630385 1.4714329 1.5007520 :EIG00066: 1.5787614 1.5993940 1.6442064 1.6442064 1.7027749 :EIG00071: 1.7306002 1.8856587 1.9289811 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136450 2.00000000 :BAN00031: 31 0.107344 0.179204 2.00000000 :BAN00032: 32 0.126175 0.179204 2.00000000 :BAN00033: 33 0.158810 0.212110 2.00000000 :BAN00034: 34 0.182538 0.247155 2.00000000 :BAN00035: 35 0.188220 0.284091 2.00000000 :BAN00036: 36 0.189425 0.286805 2.00000000 :BAN00037: 37 0.238460 0.315309 1.92236709 :BAN00038: 38 0.238460 0.315746 1.89220678 :BAN00039: 39 0.268196 0.406274 0.10464652 :BAN00040: 40 0.268392 0.429848 0.08077961 :BAN00041: 41 0.351612 0.512937 0.00000000 :BAN00042: 42 0.351612 0.516365 0.00000000 :BAN00043: 43 0.515082 0.681189 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615251 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2029 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.279640 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735836 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490732 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987245738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492536948 Ry :2S 001: 2S -59.416156475 Ry :2PP001: 2P* -51.118427451 Ry :2P 001: 2P -50.200999647 Ry :3S 001: 3S -6.085504077 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.569 0.000 0.000 426.569 :1S 002: 1S -860.325469841 Ry :2S 002: 2S -108.457591833 Ry :2PP002: 2P* -96.814182632 Ry :2P 002: 2P -94.126893109 Ry :3S 002: 3S -13.214186946 Ry :3PP002: 3P* -9.303127762 Ry :3P 002: 3P -8.934067107 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.699 0.000 0.000 58.699 :1S 003: 1S -75.265953714 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839439 0.000000 14883.122690 14888.962130 :RTO002: 2 39.079574 0.000000 34991.583423 35030.662997 :RTO003: 3 50.243569 0.000000 823.004745 873.248315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478535 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479270 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000257 :DIS : CHARGE DISTANCE ( 0.0003365 for atom 1 spin 1) 0.0001435 :BIG check (qbig,qrms,qtot) 0.112D-03 0.141D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000446 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001050 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 10.6137 Expected 0.7948 Next 0.0682 All 12.5334 :INFO : Bounds 0.629D-01 0.200D+00 0.147D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 10.614 PRED 0.795 NEXT 0.068 :INFO : DMIXM and Projections 0.629D-01 0.682D-01 :DIRP : |BROYD|= 0.224D-04 |PRATT|= 0.560D-04 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.490D-04 |PRATT|= 0.331D-03 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892450 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.130 0.000 0.000 -118.130 partial forces :FOR003: 3.ATOM 97.879 0.000 0.000 -97.879 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.130 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.879 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.879000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18363 *10**21 V / m**2 V20 TOT/SRF= 0.15903 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09182 0.00000 0.00000 -0.09182 0.00000 0.00000 0.00000 -0.09182 0.00000 0.00000 -0.09182 0.00000 0.00000 0.00000 0.18363 0.00000 0.00000 0.18363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73575 *10**21 V / m**2 V20 TOT/SRF= -1.50321 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86788 0.00000 0.00000 0.86788 0.00000 0.00000 0.00000 0.86788 0.00000 0.00000 0.86788 0.00000 0.00000 0.00000 -1.73575 0.00000 0.00000 -1.73575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51106 *10**21 V / m**2 V20 TOT/SRF= -0.44259 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51106 0.00000 0.00000 -0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.716 0.000 0.000 -544.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.599 0.000 0.000 -156.599 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274727E-01 :DEN : DENSITY INTEGRALS = -6269.137146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972017 -3.5972017 -3.5919990 -3.5919990 -3.5869766 :EIG00006: -3.5858422 -3.4738130 -3.4735319 -2.2206867 -2.2205717 :EIG00011: -2.2199776 -2.2199562 -2.2199364 -2.2199364 -2.2198462 :EIG00016: -2.2198462 -2.2189516 -2.2189134 -1.4116135 -1.4116135 :EIG00021: -1.4103861 -1.4100261 -1.4100261 -1.4087430 -0.5270478 :EIG00026: -0.4353759 -0.0143402 0.0531423 0.0977652 0.0977652 :EIG00031: 0.1386507 0.1765537 0.1765537 0.2458950 0.2478428 :EIG00036: 0.2867992 0.3135076 0.3135076 0.3298850 0.4281122 :EIG00041: 0.4752856 0.5163652 0.5163652 0.6300580 0.6611332 :EIG00046: 0.7265744 0.7983217 0.7983217 0.8242900 0.9734785 :EIG00051: 1.0542312 1.1097771 1.1259443 1.1259443 1.1567258 :EIG00056: 1.1567258 1.2010060 1.2391477 1.2898627 1.4046585 :EIG00061: 1.4046585 1.4630389 1.4630389 1.4714331 1.5007523 :EIG00066: 1.5787612 1.5993943 1.6442061 1.6442061 1.7027751 :EIG00071: 1.7306001 1.8856588 1.9289813 1.9375104 1.9375104 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083800 0.136451 2.00000000 :BAN00031: 31 0.107344 0.179204 2.00000000 :BAN00032: 32 0.126175 0.179204 2.00000000 :BAN00033: 33 0.158810 0.212110 2.00000000 :BAN00034: 34 0.182538 0.247154 2.00000000 :BAN00035: 35 0.188220 0.284090 2.00000000 :BAN00036: 36 0.189424 0.286805 2.00000000 :BAN00037: 37 0.238460 0.315309 1.92236803 :BAN00038: 38 0.238460 0.315746 1.89220709 :BAN00039: 39 0.268196 0.406274 0.10464635 :BAN00040: 40 0.268392 0.429849 0.08077853 :BAN00041: 41 0.351612 0.512937 0.00000000 :BAN00042: 42 0.351612 0.516365 0.00000000 :BAN00043: 43 0.515083 0.681190 0.00000000 :BAN00044: 44 0.538910 0.751361 0.00000000 :BAN00045: 45 0.615251 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2029 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.279230 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735848 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490732 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987229132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492537876 Ry :2S 001: 2S -59.416157551 Ry :2PP001: 2P* -51.118428518 Ry :2P 001: 2P -50.201000715 Ry :3S 001: 3S -6.085504711 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.579 0.000 0.000 426.579 :1S 002: 1S -860.325470641 Ry :2S 002: 2S -108.457592085 Ry :2PP002: 2P* -96.814182990 Ry :2P 002: 2P -94.126893453 Ry :3S 002: 3S -13.214185866 Ry :3PP002: 3P* -9.303126674 Ry :3P 002: 3P -8.934065996 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.701 0.000 0.000 58.701 :1S 003: 1S -75.265953192 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839441 0.000000 14883.122942 14888.962383 :RTO002: 2 39.079539 0.000000 34991.583288 35030.662827 :RTO003: 3 50.243570 0.000000 823.004734 873.248304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478486 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000763 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0003309 for atom 1 spin 1) 0.0001448 :BIG check (qbig,qrms,qtot) 0.110D-03 0.139D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000453 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001037 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.0005 Expected 0.0682 Next 0.0323 All 0.9876 :INFO : Bounds 0.637D-01 0.200D+00 0.310D+01 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.420 RED 1.001 PRED 0.068 NEXT 0.032 :INFO : DMIXM and Projections 0.637D-01 0.323D-01 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.576D-04 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.322D-03 |PRATT|= 0.331D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.137 0.000 0.000 -118.137 partial forces :FOR003: 3.ATOM 97.898 0.000 0.000 -97.898 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.137 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.898 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.137000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.898000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18470 *10**21 V / m**2 V20 TOT/SRF= 0.15996 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09235 0.00000 0.00000 -0.09235 0.00000 0.00000 0.00000 -0.09235 0.00000 0.00000 -0.09235 0.00000 0.00000 0.00000 0.18470 0.00000 0.00000 0.18470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73558 *10**21 V / m**2 V20 TOT/SRF= -1.50306 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 -1.73558 0.00000 0.00000 -1.73558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.605 0.000 0.000 -544.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.558 0.000 0.000 -156.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :DEN : DENSITY INTEGRALS = -6269.137220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41201 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972029 -3.5972029 -3.5920002 -3.5920002 -3.5869697 :EIG00006: -3.5858352 -3.4738129 -3.4735318 -2.2206883 -2.2205734 :EIG00011: -2.2199792 -2.2199578 -2.2199379 -2.2199379 -2.2198477 :EIG00016: -2.2198477 -2.2189531 -2.2189149 -1.4116135 -1.4116135 :EIG00021: -1.4103862 -1.4100261 -1.4100261 -1.4087431 -0.5270495 :EIG00026: -0.4353781 -0.0143405 0.0531407 0.0977662 0.0977662 :EIG00031: 0.1386493 0.1765537 0.1765537 0.2458985 0.2478456 :EIG00036: 0.2867969 0.3135091 0.3135091 0.3298833 0.4281108 :EIG00041: 0.4752850 0.5163651 0.5163651 0.6300568 0.6611338 :EIG00046: 0.7265739 0.7983212 0.7983212 0.8242901 0.9734788 :EIG00051: 1.0542305 1.1097760 1.1259436 1.1259436 1.1567253 :EIG00056: 1.1567253 1.2010053 1.2391468 1.2898623 1.4046581 :EIG00061: 1.4046581 1.4630386 1.4630386 1.4714326 1.5007527 :EIG00066: 1.5787613 1.5993948 1.6442063 1.6442063 1.7027746 :EIG00071: 1.7305998 1.8856587 1.9289808 1.9375101 1.9375101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083798 0.136449 2.00000000 :BAN00031: 31 0.107344 0.179203 2.00000000 :BAN00032: 32 0.126175 0.179203 2.00000000 :BAN00033: 33 0.158809 0.212110 2.00000000 :BAN00034: 34 0.182539 0.247158 2.00000000 :BAN00035: 35 0.188221 0.284093 2.00000000 :BAN00036: 36 0.189426 0.286803 2.00000000 :BAN00037: 37 0.238462 0.315311 1.92236531 :BAN00038: 38 0.238462 0.315747 1.89220869 :BAN00039: 39 0.268199 0.406274 0.10464963 :BAN00040: 40 0.268395 0.429847 0.08078612 :BAN00041: 41 0.351613 0.512937 0.00000000 :BAN00042: 42 0.351613 0.516365 0.00000000 :BAN00043: 43 0.515082 0.681189 0.00000000 :BAN00044: 44 0.538910 0.751360 0.00000000 :BAN00045: 45 0.615252 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2030 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281764 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735863 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490729 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987245379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535190 Ry :2S 001: 2S -59.416154586 Ry :2PP001: 2P* -51.118425564 Ry :2P 001: 2P -50.200997760 Ry :3S 001: 3S -6.085503122 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.520 0.000 0.000 426.520 :1S 002: 1S -860.325466253 Ry :2S 002: 2S -108.457589592 Ry :2PP002: 2P* -96.814180151 Ry :2P 002: 2P -94.126890660 Ry :3S 002: 3S -13.214187231 Ry :3PP002: 3P* -9.303128068 Ry :3P 002: 3P -8.934067455 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.698 0.000 0.000 58.698 :1S 003: 1S -75.265955265 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839432 0.000000 14883.122079 14888.961511 :RTO002: 2 39.079610 0.000000 34991.583824 35030.663434 :RTO003: 3 50.243579 0.000000 823.004771 873.248350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0003424 for atom 1 spin 1) 0.0001417 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000455 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001110 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.0387 Expected 0.0323 Next 0.0300 All 1.0689 :INFO : Bounds 0.596D-01 0.200D+00 0.333D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.437 RED 1.039 PRED 0.032 NEXT 0.030 :INFO : DMIXM and Projections 0.596D-01 0.300D-01 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.544D-04 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.231D-04 |PRATT|= 0.331D-03 ANGLE= 102.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.085 0.000 0.000 -118.085 partial forces :FOR003: 3.ATOM 97.860 0.000 0.000 -97.860 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.085 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.860 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.860000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18460 *10**21 V / m**2 V20 TOT/SRF= 0.15987 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09230 0.00000 0.00000 -0.09230 0.00000 0.00000 0.00000 -0.09230 0.00000 0.00000 -0.09230 0.00000 0.00000 0.00000 0.18460 0.00000 0.00000 0.18460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73563 *10**21 V / m**2 V20 TOT/SRF= -1.50310 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 -1.73563 0.00000 0.00000 -1.73563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51107 *10**21 V / m**2 V20 TOT/SRF= -0.44260 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51107 0.00000 0.00000 -0.51107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.579 0.000 0.000 -544.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.570 0.000 0.000 -156.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274731E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274731E-01 :DEN : DENSITY INTEGRALS = -6269.137243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972027 -3.5972027 -3.5919999 -3.5919999 -3.5869691 :EIG00006: -3.5858346 -3.4738135 -3.4735324 -2.2206879 -2.2205729 :EIG00011: -2.2199787 -2.2199574 -2.2199375 -2.2199375 -2.2198473 :EIG00016: -2.2198473 -2.2189527 -2.2189145 -1.4116141 -1.4116141 :EIG00021: -1.4103867 -1.4100266 -1.4100266 -1.4087436 -0.5270489 :EIG00026: -0.4353775 -0.0143405 0.0531410 0.0977668 0.0977668 :EIG00031: 0.1386497 0.1765543 0.1765543 0.2458991 0.2478459 :EIG00036: 0.2867972 0.3135096 0.3135096 0.3298836 0.4281108 :EIG00041: 0.4752849 0.5163655 0.5163655 0.6300571 0.6611340 :EIG00046: 0.7265743 0.7983210 0.7983210 0.8242903 0.9734785 :EIG00051: 1.0542303 1.1097759 1.1259441 1.1259441 1.1567252 :EIG00056: 1.1567252 1.2010054 1.2391472 1.2898618 1.4046580 :EIG00061: 1.4046580 1.4630389 1.4630389 1.4714326 1.5007532 :EIG00066: 1.5787612 1.5993952 1.6442059 1.6442059 1.7027746 :EIG00071: 1.7305997 1.8856587 1.9289809 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136450 2.00000000 :BAN00031: 31 0.107345 0.179203 2.00000000 :BAN00032: 32 0.126176 0.179203 2.00000000 :BAN00033: 33 0.158810 0.212111 2.00000000 :BAN00034: 34 0.182539 0.247158 2.00000000 :BAN00035: 35 0.188222 0.284093 2.00000000 :BAN00036: 36 0.189427 0.286803 2.00000000 :BAN00037: 37 0.238463 0.315311 1.92236332 :BAN00038: 38 0.238463 0.315748 1.89220618 :BAN00039: 39 0.268199 0.406274 0.10464800 :BAN00040: 40 0.268395 0.429847 0.08078533 :BAN00041: 41 0.351613 0.512938 0.00000000 :BAN00042: 42 0.351613 0.516365 0.00000000 :BAN00043: 43 0.515082 0.681189 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615252 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2030 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281861 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735875 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490731 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987228602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535556 Ry :2S 001: 2S -59.416154738 Ry :2PP001: 2P* -51.118425752 Ry :2P 001: 2P -50.200997944 Ry :3S 001: 3S -6.085502768 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.506 0.000 0.000 426.506 :1S 002: 1S -860.325466068 Ry :2S 002: 2S -108.457589404 Ry :2PP002: 2P* -96.814179968 Ry :2P 002: 2P -94.126890476 Ry :3S 002: 3S -13.214186813 Ry :3PP002: 3P* -9.303127644 Ry :3P 002: 3P -8.934067026 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265955688 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839428 0.000000 14883.122149 14888.961578 :RTO002: 2 39.079599 0.000000 34991.583818 35030.663417 :RTO003: 3 50.243586 0.000000 823.004768 873.248354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0003421 for atom 1 spin 1) 0.0001426 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000458 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001112 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0038 Expected 0.0300 Next 0.0299 All 1.0020 :INFO : Bounds 0.595D-01 0.200D+00 0.335D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.454 RED 1.004 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.595D-01 0.299D-01 :DIRP : |BROYD|= 0.595D-06 |PRATT|= 0.548D-04 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.147D-05 |PRATT|= 0.331D-03 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.073 0.000 0.000 -118.073 partial forces :FOR003: 3.ATOM 97.870 0.000 0.000 -97.870 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.073 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.870 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.073000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.870000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18461 *10**21 V / m**2 V20 TOT/SRF= 0.15988 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09230 0.00000 0.00000 -0.09230 0.00000 0.00000 0.00000 -0.09230 0.00000 0.00000 -0.09230 0.00000 0.00000 0.00000 0.18461 0.00000 0.00000 0.18461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.73563 *10**21 V / m**2 V20 TOT/SRF= -1.50310 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 0.86781 0.00000 0.00000 0.86781 0.00000 0.00000 0.00000 -1.73563 0.00000 0.00000 -1.73563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51107 *10**21 V / m**2 V20 TOT/SRF= -0.44260 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 0.25553 0.00000 0.00000 0.25553 0.00000 0.00000 0.00000 -0.51107 0.00000 0.00000 -0.51107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.577 0.000 0.000 -544.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.571 0.000 0.000 -156.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274731E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274731E-01 :DEN : DENSITY INTEGRALS = -6269.137243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972027 -3.5972027 -3.5919999 -3.5919999 -3.5869691 :EIG00006: -3.5858346 -3.4738135 -3.4735324 -2.2206878 -2.2205729 :EIG00011: -2.2199787 -2.2199573 -2.2199375 -2.2199375 -2.2198472 :EIG00016: -2.2198472 -2.2189526 -2.2189145 -1.4116141 -1.4116141 :EIG00021: -1.4103868 -1.4100267 -1.4100267 -1.4087437 -0.5270489 :EIG00026: -0.4353775 -0.0143405 0.0531410 0.0977668 0.0977668 :EIG00031: 0.1386497 0.1765543 0.1765543 0.2458992 0.2478459 :EIG00036: 0.2867972 0.3135097 0.3135097 0.3298836 0.4281108 :EIG00041: 0.4752849 0.5163655 0.5163655 0.6300571 0.6611340 :EIG00046: 0.7265744 0.7983210 0.7983210 0.8242903 0.9734785 :EIG00051: 1.0542303 1.1097759 1.1259441 1.1259441 1.1567252 :EIG00056: 1.1567252 1.2010054 1.2391472 1.2898618 1.4046580 :EIG00061: 1.4046580 1.4630389 1.4630389 1.4714326 1.5007533 :EIG00066: 1.5787612 1.5993953 1.6442059 1.6442059 1.7027746 :EIG00071: 1.7305996 1.8856588 1.9289809 1.9375100 1.9375100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136450 2.00000000 :BAN00031: 31 0.107345 0.179203 2.00000000 :BAN00032: 32 0.126176 0.179203 2.00000000 :BAN00033: 33 0.158810 0.212111 2.00000000 :BAN00034: 34 0.182539 0.247158 2.00000000 :BAN00035: 35 0.188222 0.284093 2.00000000 :BAN00036: 36 0.189427 0.286803 2.00000000 :BAN00037: 37 0.238463 0.315311 1.92236323 :BAN00038: 38 0.238463 0.315748 1.89220606 :BAN00039: 39 0.268199 0.406275 0.10464793 :BAN00040: 40 0.268395 0.429847 0.08078529 :BAN00041: 41 0.351613 0.512938 0.00000000 :BAN00042: 42 0.351613 0.516366 0.00000000 :BAN00043: 43 0.515082 0.681189 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615252 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2030 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281867 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735871 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490731 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000002 :SUM : SUM OF EIGENVALUES = -115.987226921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535630 Ry :2S 001: 2S -59.416154784 Ry :2PP001: 2P* -51.118425802 Ry :2P 001: 2P -50.200997994 Ry :3S 001: 3S -6.085502764 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.505 0.000 0.000 426.505 :1S 002: 1S -860.325466041 Ry :2S 002: 2S -108.457589384 Ry :2PP002: 2P* -96.814179947 Ry :2P 002: 2P -94.126890455 Ry :3S 002: 3S -13.214186788 Ry :3PP002: 3P* -9.303127619 Ry :3P 002: 3P -8.934067000 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265955708 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839428 0.000000 14883.122153 14888.961581 :RTO002: 2 39.079598 0.000000 34991.583819 35030.663418 :RTO003: 3 50.243587 0.000000 823.004768 873.248355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479244 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0003412 for atom 1 spin 1) 0.0001423 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000458 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001111 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 1.0000 Expected 0.0299 Next 0.0290 All 0.9990 :INFO : Bounds 0.595D-01 0.200D+00 0.344D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.470 RED 1.000 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.595D-01 0.290D-01 :DIRP : |BROYD|= 0.146D-04 |PRATT|= 0.551D-04 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.656D-04 |PRATT|= 0.331D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.072 0.000 0.000 -118.072 partial forces :FOR003: 3.ATOM 97.871 0.000 0.000 -97.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.072 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.871 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.072000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.871000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18505 *10**21 V / m**2 V20 TOT/SRF= 0.16026 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09253 0.00000 0.00000 -0.09253 0.00000 0.00000 0.00000 -0.09253 0.00000 0.00000 -0.09253 0.00000 0.00000 0.00000 0.18505 0.00000 0.00000 0.18505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73558 *10**21 V / m**2 V20 TOT/SRF= -1.50306 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 0.86779 0.00000 0.00000 0.86779 0.00000 0.00000 0.00000 -1.73558 0.00000 0.00000 -1.73558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51108 *10**21 V / m**2 V20 TOT/SRF= -0.44261 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 0.25554 0.00000 0.00000 0.25554 0.00000 0.00000 0.00000 -0.51108 0.00000 0.00000 -0.51108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.545 0.000 0.000 -544.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.569 0.000 0.000 -156.569 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178586E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178586E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274728E-01 :DEN : DENSITY INTEGRALS = -6269.137249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972013 -3.5972013 -3.5919985 -3.5919985 -3.5869687 :EIG00006: -3.5858342 -3.4738141 -3.4735330 -2.2206882 -2.2205732 :EIG00011: -2.2199790 -2.2199577 -2.2199378 -2.2199378 -2.2198476 :EIG00016: -2.2198476 -2.2189530 -2.2189148 -1.4116147 -1.4116147 :EIG00021: -1.4103873 -1.4100273 -1.4100273 -1.4087442 -0.5270487 :EIG00026: -0.4353776 -0.0143403 0.0531419 0.0977673 0.0977673 :EIG00031: 0.1386511 0.1765546 0.1765546 0.2458996 0.2478462 :EIG00036: 0.2867988 0.3135102 0.3135102 0.3298851 0.4281109 :EIG00041: 0.4752847 0.5163655 0.5163655 0.6300576 0.6611340 :EIG00046: 0.7265741 0.7983209 0.7983209 0.8242903 0.9734781 :EIG00051: 1.0542302 1.1097757 1.1259444 1.1259444 1.1567250 :EIG00056: 1.1567250 1.2010052 1.2391470 1.2898614 1.4046577 :EIG00061: 1.4046577 1.4630387 1.4630387 1.4714322 1.5007536 :EIG00066: 1.5787613 1.5993952 1.6442056 1.6442056 1.7027744 :EIG00071: 1.7305996 1.8856588 1.9289807 1.9375099 1.9375099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136450 2.00000000 :BAN00031: 31 0.107345 0.179203 2.00000000 :BAN00032: 32 0.126176 0.179203 2.00000000 :BAN00033: 33 0.158810 0.212112 2.00000000 :BAN00034: 34 0.182540 0.247159 2.00000000 :BAN00035: 35 0.188223 0.284093 2.00000000 :BAN00036: 36 0.189428 0.286805 2.00000000 :BAN00037: 37 0.238463 0.315312 1.92236239 :BAN00038: 38 0.238463 0.315748 1.89220437 :BAN00039: 39 0.268200 0.406275 0.10464755 :BAN00040: 40 0.268396 0.429848 0.08078465 :BAN00041: 41 0.351614 0.512938 0.00000000 :BAN00042: 42 0.351614 0.516365 0.00000000 :BAN00043: 43 0.515081 0.681188 0.00000000 :BAN00044: 44 0.538909 0.751361 0.00000000 :BAN00045: 45 0.615251 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2030 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281569 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735836 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490736 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987216481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492535688 Ry :2S 001: 2S -59.416154394 Ry :2PP001: 2P* -51.118425476 Ry :2P 001: 2P -50.200997662 Ry :3S 001: 3S -6.085501709 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.486 0.000 0.000 426.486 :1S 002: 1S -860.325466193 Ry :2S 002: 2S -108.457589631 Ry :2PP002: 2P* -96.814180178 Ry :2P 002: 2P -94.126890689 Ry :3S 002: 3S -13.214187125 Ry :3PP002: 3P* -9.303127955 Ry :3P 002: 3P -8.934067337 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265956429 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839421 0.000000 14883.122144 14888.961565 :RTO002: 2 39.079604 0.000000 34991.583870 35030.663474 :RTO003: 3 50.243596 0.000000 823.004773 873.248369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0003456 for atom 1 spin 1) 0.0001431 :BIG check (qbig,qrms,qtot) 0.115D-03 0.143D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000450 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001108 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.9900 Expected 0.0290 Next 0.0278 All 0.9970 :INFO : Bounds 0.597D-01 0.200D+00 0.360D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.490 RED 0.990 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.597D-01 0.278D-01 :DIRP : |BROYD|= 0.822D-05 |PRATT|= 0.545D-04 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.138D-04 |PRATT|= 0.331D-03 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.059 0.000 0.000 -118.059 partial forces :FOR003: 3.ATOM 97.869 0.000 0.000 -97.869 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.869 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.869000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18538 *10**21 V / m**2 V20 TOT/SRF= 0.16054 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09269 0.00000 0.00000 -0.09269 0.00000 0.00000 0.00000 -0.09269 0.00000 0.00000 -0.09269 0.00000 0.00000 0.00000 0.18538 0.00000 0.00000 0.18538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73554 *10**21 V / m**2 V20 TOT/SRF= -1.50302 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86777 0.00000 0.00000 0.86777 0.00000 0.00000 0.00000 0.86777 0.00000 0.00000 0.86777 0.00000 0.00000 0.00000 -1.73554 0.00000 0.00000 -1.73554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51109 *10**21 V / m**2 V20 TOT/SRF= -0.44262 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 0.25555 0.00000 0.00000 0.25555 0.00000 0.00000 0.00000 -0.51109 0.00000 0.00000 -0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.550 0.000 0.000 -544.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.564 0.000 0.000 -156.564 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274726E-01 :DEN : DENSITY INTEGRALS = -6269.137227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41200 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41200 -0.39351 v5,v5c,v5x -1.31618 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972018 -3.5972018 -3.5919991 -3.5919991 -3.5869695 :EIG00006: -3.5858350 -3.4738139 -3.4735328 -2.2206880 -2.2205731 :EIG00011: -2.2199789 -2.2199575 -2.2199377 -2.2199377 -2.2198474 :EIG00016: -2.2198474 -2.2189528 -2.2189147 -1.4116145 -1.4116145 :EIG00021: -1.4103871 -1.4100270 -1.4100270 -1.4087440 -0.5270490 :EIG00026: -0.4353778 -0.0143405 0.0531416 0.0977668 0.0977668 :EIG00031: 0.1386507 0.1765543 0.1765543 0.2458990 0.2478457 :EIG00036: 0.2867982 0.3135097 0.3135097 0.3298846 0.4281107 :EIG00041: 0.4752845 0.5163652 0.5163652 0.6300573 0.6611337 :EIG00046: 0.7265738 0.7983208 0.7983208 0.8242901 0.9734780 :EIG00051: 1.0542301 1.1097755 1.1259441 1.1259441 1.1567249 :EIG00056: 1.1567249 1.2010050 1.2391468 1.2898614 1.4046576 :EIG00061: 1.4046576 1.4630385 1.4630385 1.4714319 1.5007533 :EIG00066: 1.5787611 1.5993949 1.6442055 1.6442055 1.7027742 :EIG00071: 1.7305995 1.8856586 1.9289806 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083799 0.136450 2.00000000 :BAN00031: 31 0.107345 0.179203 2.00000000 :BAN00032: 32 0.126176 0.179203 2.00000000 :BAN00033: 33 0.158810 0.212111 2.00000000 :BAN00034: 34 0.182540 0.247158 2.00000000 :BAN00035: 35 0.188222 0.284093 2.00000000 :BAN00036: 36 0.189427 0.286804 2.00000000 :BAN00037: 37 0.238463 0.315311 1.92236405 :BAN00038: 38 0.238463 0.315748 1.89220642 :BAN00039: 39 0.268199 0.406274 0.10464909 :BAN00040: 40 0.268395 0.429847 0.08078535 :BAN00041: 41 0.351613 0.512937 0.00000000 :BAN00042: 42 0.351613 0.516365 0.00000000 :BAN00043: 43 0.515081 0.681188 0.00000000 :BAN00044: 44 0.538909 0.751360 0.00000000 :BAN00045: 45 0.615251 0.784051 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2030 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281501 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735848 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490732 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987228833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492536559 Ry :2S 001: 2S -59.416155197 Ry :2PP001: 2P* -51.118426289 Ry :2P 001: 2P -50.200998474 Ry :3S 001: 3S -6.085502373 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.489 0.000 0.000 426.489 :1S 002: 1S -860.325465970 Ry :2S 002: 2S -108.457589464 Ry :2PP002: 2P* -96.814180006 Ry :2P 002: 2P -94.126890517 Ry :3S 002: 3S -13.214186958 Ry :3PP002: 3P* -9.303127793 Ry :3P 002: 3P -8.934067175 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265955913 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839423 0.000000 14883.122112 14888.961535 :RTO002: 2 39.079601 0.000000 34991.583901 35030.663502 :RTO003: 3 50.243591 0.000000 823.004782 873.248374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5780050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0003429 for atom 1 spin 1) 0.0001424 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001104 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.9973 Expected 0.0278 Next 0.0237 All 0.9965 :INFO : Bounds 0.599D-01 0.200D+00 0.422D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.506 RED 0.997 PRED 0.028 NEXT 0.024 :INFO : DMIXM and Projections 0.599D-01 0.237D-01 :DIRP : |BROYD|= 0.558D-04 |PRATT|= 0.548D-04 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.331D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.061 0.000 0.000 -118.061 partial forces :FOR003: 3.ATOM 97.864 0.000 0.000 -97.864 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.864 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.864000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18764 *10**21 V / m**2 V20 TOT/SRF= 0.16250 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09382 0.00000 0.00000 -0.09382 0.00000 0.00000 0.00000 -0.09382 0.00000 0.00000 -0.09382 0.00000 0.00000 0.00000 0.18764 0.00000 0.00000 0.18764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73527 *10**21 V / m**2 V20 TOT/SRF= -1.50279 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86763 0.00000 0.00000 0.86763 0.00000 0.00000 0.00000 0.86763 0.00000 0.00000 0.86763 0.00000 0.00000 0.00000 -1.73527 0.00000 0.00000 -1.73527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51117 *10**21 V / m**2 V20 TOT/SRF= -0.44268 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 -0.51117 0.00000 0.00000 -0.51117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.557 0.000 0.000 -544.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.530 0.000 0.000 -156.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178823E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :DEN : DENSITY INTEGRALS = -6269.137059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56199 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41201 -0.39351 v5,v5c,v5x -1.31617 -0.56199 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972021 -3.5972021 -3.5919994 -3.5919994 -3.5869745 :EIG00006: -3.5858401 -3.4738131 -3.4735320 -2.2206889 -2.2205740 :EIG00011: -2.2199798 -2.2199584 -2.2199385 -2.2199385 -2.2198482 :EIG00016: -2.2198482 -2.2189536 -2.2189155 -1.4116137 -1.4116137 :EIG00021: -1.4103863 -1.4100263 -1.4100263 -1.4087432 -0.5270505 :EIG00026: -0.4353794 -0.0143414 0.0531414 0.0977643 0.0977643 :EIG00031: 0.1386509 0.1765521 0.1765521 0.2458954 0.2478429 :EIG00036: 0.2867987 0.3135074 0.3135074 0.3298849 0.4281099 :EIG00041: 0.4752835 0.5163629 0.5163629 0.6300562 0.6611317 :EIG00046: 0.7265713 0.7983204 0.7983204 0.8242887 0.9734770 :EIG00051: 1.0542296 1.1097747 1.1259428 1.1259428 1.1567242 :EIG00056: 1.1567242 1.2010036 1.2391449 1.2898615 1.4046564 :EIG00061: 1.4046564 1.4630368 1.4630368 1.4714302 1.5007518 :EIG00066: 1.5787605 1.5993929 1.6442052 1.6442052 1.7027729 :EIG00071: 1.7305989 1.8856577 1.9289796 1.9375093 1.9375093 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083798 0.136448 2.00000000 :BAN00031: 31 0.107343 0.179203 2.00000000 :BAN00032: 32 0.126174 0.179203 2.00000000 :BAN00033: 33 0.158808 0.212110 2.00000000 :BAN00034: 34 0.182538 0.247155 2.00000000 :BAN00035: 35 0.188220 0.284090 2.00000000 :BAN00036: 36 0.189425 0.286805 2.00000000 :BAN00037: 37 0.238460 0.315309 1.92236528 :BAN00038: 38 0.238460 0.315745 1.89220502 :BAN00039: 39 0.268196 0.406273 0.10464826 :BAN00040: 40 0.268393 0.429847 0.08078144 :BAN00041: 41 0.351612 0.512935 0.00000000 :BAN00042: 42 0.351612 0.516363 0.00000000 :BAN00043: 43 0.515080 0.681187 0.00000000 :BAN00044: 44 0.538908 0.751359 0.00000000 :BAN00045: 45 0.615250 0.784049 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2029 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.280051 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735819 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490729 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987300280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492540676 Ry :2S 001: 2S -59.416158627 Ry :2PP001: 2P* -51.118429819 Ry :2P 001: 2P -50.201001994 Ry :3S 001: 3S -6.085504326 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.494 0.000 0.000 426.494 :1S 002: 1S -860.325466434 Ry :2S 002: 2S -108.457590142 Ry :2PP002: 2P* -96.814180662 Ry :2P 002: 2P -94.126891177 Ry :3S 002: 3S -13.214187673 Ry :3PP002: 3P* -9.303128525 Ry :3P 002: 3P -8.934067915 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.694 0.000 0.000 58.694 :1S 003: 1S -75.265954175 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839422 0.000000 14883.122032 14888.961454 :RTO002: 2 39.079607 0.000000 34991.584025 35030.663632 :RTO003: 3 50.243577 0.000000 823.004834 873.248411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0003359 for atom 1 spin 1) 0.0001392 :BIG check (qbig,qrms,qtot) 0.112D-03 0.140D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000427 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001064 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.9572 Expected 0.0237 Next 0.0254 All 0.9634 :INFO : Bounds 0.622D-01 0.200D+00 0.394D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.524 RED 0.957 PRED 0.024 NEXT 0.025 :INFO : DMIXM and Projections 0.622D-01 0.254D-01 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.543D-04 ANGLE= 133.7 DEGREES :DIRB : |BROYD|= 0.741D-04 |PRATT|= 0.331D-03 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5806013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.063 0.000 0.000 -118.063 partial forces :FOR003: 3.ATOM 97.836 0.000 0.000 -97.836 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.063 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.836 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.836000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.18704 *10**21 V / m**2 V20 TOT/SRF= 0.16198 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09352 0.00000 0.00000 -0.09352 0.00000 0.00000 0.00000 -0.09352 0.00000 0.00000 -0.09352 0.00000 0.00000 0.00000 0.18704 0.00000 0.00000 0.18704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73538 *10**21 V / m**2 V20 TOT/SRF= -1.50288 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86769 0.00000 0.00000 0.86769 0.00000 0.00000 0.00000 0.86769 0.00000 0.00000 0.86769 0.00000 0.00000 0.00000 -1.73538 0.00000 0.00000 -1.73538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40414E+00 :EFG003: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.574 0.000 0.000 -544.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.537 0.000 0.000 -156.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274708E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274708E-01 :DEN : DENSITY INTEGRALS = -6269.137041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56200 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41201 -0.39351 v5,v5c,v5x -1.31617 -0.56200 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972033 -3.5972033 -3.5920006 -3.5920006 -3.5869742 :EIG00006: -3.5858397 -3.4738128 -3.4735317 -2.2206890 -2.2205741 :EIG00011: -2.2199799 -2.2199585 -2.2199386 -2.2199386 -2.2198484 :EIG00016: -2.2198484 -2.2189538 -2.2189156 -1.4116134 -1.4116134 :EIG00021: -1.4103860 -1.4100259 -1.4100259 -1.4087429 -0.5270507 :EIG00026: -0.4353795 -0.0143416 0.0531405 0.0977642 0.0977642 :EIG00031: 0.1386496 0.1765519 0.1765519 0.2458954 0.2478430 :EIG00036: 0.2867972 0.3135071 0.3135071 0.3298836 0.4281097 :EIG00041: 0.4752836 0.5163630 0.5163630 0.6300558 0.6611318 :EIG00046: 0.7265717 0.7983204 0.7983204 0.8242887 0.9734772 :EIG00051: 1.0542295 1.1097747 1.1259426 1.1259426 1.1567242 :EIG00056: 1.1567242 1.2010039 1.2391452 1.2898616 1.4046566 :EIG00061: 1.4046566 1.4630370 1.4630370 1.4714306 1.5007515 :EIG00066: 1.5787604 1.5993931 1.6442054 1.6442054 1.7027730 :EIG00071: 1.7305988 1.8856576 1.9289797 1.9375092 1.9375092 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083798 0.136448 2.00000000 :BAN00031: 31 0.107342 0.179202 2.00000000 :BAN00032: 32 0.126174 0.179202 2.00000000 :BAN00033: 33 0.158808 0.212110 2.00000000 :BAN00034: 34 0.182537 0.247155 2.00000000 :BAN00035: 35 0.188220 0.284090 2.00000000 :BAN00036: 36 0.189424 0.286803 2.00000000 :BAN00037: 37 0.238460 0.315309 1.92236484 :BAN00038: 38 0.238460 0.315745 1.89220536 :BAN00039: 39 0.268196 0.406273 0.10464778 :BAN00040: 40 0.268392 0.429846 0.08078202 :BAN00041: 41 0.351611 0.512935 0.00000000 :BAN00042: 42 0.351611 0.516363 0.00000000 :BAN00043: 43 0.515080 0.681187 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615250 0.784049 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3389 1.2595 1.2029 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1459 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.280506 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735841 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490725 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987317102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492540339 Ry :2S 001: 2S -59.416158700 Ry :2PP001: 2P* -51.118429836 Ry :2P 001: 2P -50.201002017 Ry :3S 001: 3S -6.085504988 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.503 0.000 0.000 426.503 :1S 002: 1S -860.325466274 Ry :2S 002: 2S -108.457590049 Ry :2PP002: 2P* -96.814180551 Ry :2P 002: 2P -94.126891068 Ry :3S 002: 3S -13.214187838 Ry :3PP002: 3P* -9.303128686 Ry :3P 002: 3P -8.934068077 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.695 0.000 0.000 58.695 :1S 003: 1S -75.265954050 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839426 0.000000 14883.122062 14888.961488 :RTO002: 2 39.079609 0.000000 34991.583956 35030.663564 :RTO003: 3 50.243573 0.000000 823.004827 873.248400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5779929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5806013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000603 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0003342 for atom 1 spin 1) 0.0001389 :BIG check (qbig,qrms,qtot) 0.111D-03 0.139D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000435 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001073 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 1.0131 Expected 0.0254 Next 0.2688 All 1.0092 :INFO : Bounds 0.616D-01 0.200D+00 0.372D+00 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 5.141 RED 1.013 PRED 0.025 NEXT 0.269 :INFO : DMIXM and Projections 0.616D-01 0.269D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.622D-04 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.332D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.071 0.000 0.000 -118.071 partial forces :FOR003: 3.ATOM 97.842 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.842000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30667E+00 :EFG001: EFG = 0.22262 *10**21 V / m**2 V20 TOT/SRF= 0.19280 -0.01896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11131 0.00000 0.00000 -0.11131 0.00000 0.00000 0.00000 -0.11131 0.00000 0.00000 -0.11131 0.00000 0.00000 0.00000 0.22262 0.00000 0.00000 0.22262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10472E+00 :EFG002: EFG = -1.73294 *10**21 V / m**2 V20 TOT/SRF= -1.50077 -0.00945 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86647 0.00000 0.00000 0.86647 0.00000 0.00000 0.00000 0.86647 0.00000 0.00000 0.86647 0.00000 0.00000 0.00000 -1.73294 0.00000 0.00000 -1.73294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51225 *10**21 V / m**2 V20 TOT/SRF= -0.44362 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 0.25612 0.00000 0.00000 0.25612 0.00000 0.00000 0.00000 -0.51225 0.00000 0.00000 -0.51225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.890 0.000 0.000 -544.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.109 0.000 0.000 -156.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180915E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274296E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274296E-01 :DEN : DENSITY INTEGRALS = -6269.132933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41204 -0.39355 v5,v5c,v5x -1.31608 -0.56189 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03480 0.63650 -0.60171 v5,v5c,v5x 0.03480 0.63650 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972103 -3.5972103 -3.5920076 -3.5920076 -3.5870828 :EIG00006: -3.5859485 -3.4738011 -3.4735200 -2.2207150 -2.2206001 :EIG00011: -2.2200055 -2.2199842 -2.2199635 -2.2199635 -2.2198733 :EIG00016: -2.2198733 -2.2189788 -2.2189407 -1.4116023 -1.4116023 :EIG00021: -1.4103736 -1.4100149 -1.4100149 -1.4087305 -0.5270786 :EIG00026: -0.4354096 -0.0143604 0.0531366 0.0977155 0.0977155 :EIG00031: 0.1386539 0.1765109 0.1765109 0.2458209 0.2477835 :EIG00036: 0.2868051 0.3134594 0.3134594 0.3298897 0.4280938 :EIG00041: 0.4752629 0.5163186 0.5163186 0.6300371 0.6610921 :EIG00046: 0.7265278 0.7983122 0.7983122 0.8242612 0.9734565 :EIG00051: 1.0542201 1.1097570 1.1259190 1.1259190 1.1567092 :EIG00056: 1.1567092 1.2009795 1.2391130 1.2898591 1.4046328 :EIG00061: 1.4046328 1.4630062 1.4630062 1.4713994 1.5007219 :EIG00066: 1.5787474 1.5993555 1.6441978 1.6441978 1.7027483 :EIG00071: 1.7305860 1.8856403 1.9289619 1.9374972 1.9374972 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083785 0.136421 2.00000000 :BAN00031: 31 0.107302 0.179189 2.00000000 :BAN00032: 32 0.126142 0.179189 2.00000000 :BAN00033: 33 0.158779 0.212090 2.00000000 :BAN00034: 34 0.182501 0.247082 2.00000000 :BAN00035: 35 0.188175 0.284031 2.00000000 :BAN00036: 36 0.189376 0.286811 2.00000000 :BAN00037: 37 0.238405 0.315261 1.92241700 :BAN00038: 38 0.238405 0.315698 1.89220925 :BAN00039: 39 0.268135 0.406239 0.10465468 :BAN00040: 40 0.268331 0.429831 0.08071646 :BAN00041: 41 0.351582 0.512891 0.00000000 :BAN00042: 42 0.351582 0.516319 0.00000000 :BAN00043: 43 0.515059 0.681165 0.00000000 :BAN00044: 44 0.538894 0.751337 0.00000000 :BAN00045: 45 0.615221 0.784020 0.00000000 Energy to separate low and high energystates: -0.07267 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3391 1.2592 1.2028 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1460 0.2255 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.249302 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2119 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.735424 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490653 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.989020165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8377698206 = 26.1227013481 sum_i Sigma_oo(i)*n(i)/2= 81.5981472212 *n/2= 81.5986381411 :EORB -0.69983479636 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492615078 Ry :2S 001: 2S -59.416228290 Ry :2PP001: 2P* -51.118500441 Ry :2P 001: 2P -50.201072515 Ry :3S 001: 3S -6.085547358 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.700 0.000 0.000 426.700 :1S 002: 1S -860.325492983 Ry :2S 002: 2S -108.457617754 Ry :2PP002: 2P* -96.814208267 Ry :2P 002: 2P -94.126918797 Ry :3S 002: 3S -13.214212242 Ry :3PP002: 3P* -9.303153234 Ry :3P 002: 3P -8.934092623 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.618 0.000 0.000 58.618 :1S 003: 1S -75.265926501 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839403 0.000000 14883.123097 14888.962500 :RTO002: 2 39.079754 0.000000 34991.584129 35030.663883 :RTO003: 3 50.243331 0.000000 823.005673 873.249004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5778256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1068568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0001693 for atom 1 spin 1) 0.0000980 :BIG check (qbig,qrms,qtot) 0.564D-04 0.788D-04 0.980D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00355 DISTAN 0.0000374 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000375 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.6571 Expected 0.2688 Next 0.8135 All 0.3753 :INFO : Bounds 0.123D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.786 RED 0.657 PRED 0.269 NEXT 0.813 :INFO : DMIXM and Projections 0.123D+00 0.813D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.995D-04 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.333D-03 |PRATT|= 0.248D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.892468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.190 0.000 0.000 -118.190 partial forces :FOR003: 3.ATOM 97.491 0.000 0.000 -97.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.190 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.491 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.491000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.21861 *10**21 V / m**2 V20 TOT/SRF= 0.18932 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10931 0.00000 0.00000 -0.10931 0.00000 0.00000 0.00000 -0.10931 0.00000 0.00000 -0.10931 0.00000 0.00000 0.00000 0.21861 0.00000 0.00000 0.21861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73462 *10**21 V / m**2 V20 TOT/SRF= -1.50223 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86731 0.00000 0.00000 0.86731 0.00000 0.00000 0.00000 0.86731 0.00000 0.00000 0.86731 0.00000 0.00000 0.00000 -1.73462 0.00000 0.00000 -1.73462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51214 *10**21 V / m**2 V20 TOT/SRF= -0.44353 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25607 0.00000 0.00000 0.25607 0.00000 0.00000 0.00000 0.25607 0.00000 0.00000 0.25607 0.00000 0.00000 0.00000 -0.51214 0.00000 0.00000 -0.51214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.971 0.000 0.000 -544.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.212 0.000 0.000 -156.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274307E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274307E-01 :DEN : DENSITY INTEGRALS = -6269.132048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41204 -0.39355 v5,v5c,v5x -1.31608 -0.56190 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03480 0.63651 -0.60171 v5,v5c,v5x 0.03480 0.63651 -0.60171 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972153 -3.5972153 -3.5920127 -3.5920127 -3.5870988 :EIG00006: -3.5859644 -3.4738048 -3.4735237 -2.2207200 -2.2206050 :EIG00011: -2.2200105 -2.2199892 -2.2199685 -2.2199685 -2.2198782 :EIG00016: -2.2198782 -2.2189837 -2.2189455 -1.4116061 -1.4116061 :EIG00021: -1.4103771 -1.4100186 -1.4100186 -1.4087340 -0.5270757 :EIG00026: -0.4354073 -0.0143605 0.0531377 0.0977127 0.0977127 :EIG00031: 0.1386530 0.1765103 0.1765103 0.2458124 0.2477760 :EIG00036: 0.2868030 0.3134553 0.3134553 0.3298869 0.4280945 :EIG00041: 0.4752641 0.5163162 0.5163162 0.6300383 0.6610915 :EIG00046: 0.7265301 0.7983133 0.7983133 0.8242621 0.9734574 :EIG00051: 1.0542219 1.1097579 1.1259226 1.1259226 1.1567097 :EIG00056: 1.1567097 1.2009812 1.2391164 1.2898576 1.4046332 :EIG00061: 1.4046332 1.4630088 1.4630088 1.4714016 1.5007249 :EIG00066: 1.5787474 1.5993577 1.6441982 1.6441982 1.7027498 :EIG00071: 1.7305870 1.8856430 1.9289643 1.9374983 1.9374983 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083787 0.136423 2.00000000 :BAN00031: 31 0.107301 0.179192 2.00000000 :BAN00032: 32 0.126141 0.179192 2.00000000 :BAN00033: 33 0.158779 0.212086 2.00000000 :BAN00034: 34 0.182497 0.247074 2.00000000 :BAN00035: 35 0.188173 0.284024 2.00000000 :BAN00036: 36 0.189370 0.286809 2.00000000 :BAN00037: 37 0.238398 0.315257 1.92242459 :BAN00038: 38 0.238398 0.315694 1.89221161 :BAN00039: 39 0.268127 0.406236 0.10465588 :BAN00040: 40 0.268323 0.429831 0.08070793 :BAN00041: 41 0.351576 0.512889 0.00000000 :BAN00042: 42 0.351576 0.516316 0.00000000 :BAN00043: 43 0.515061 0.681166 0.00000000 :BAN00044: 44 0.538893 0.751339 0.00000000 :BAN00045: 45 0.615220 0.784022 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3379 1.2598 1.2028 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0990 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.277995 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717443 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489592 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988399883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492621824 Ry :2S 001: 2S -59.416241170 Ry :2PP001: 2P* -51.118512680 Ry :2P 001: 2P -50.201084811 Ry :3S 001: 3S -6.085556735 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.756 0.000 0.000 426.756 :1S 002: 1S -860.325505774 Ry :2S 002: 2S -108.457627346 Ry :2PP002: 2P* -96.814218340 Ry :2P 002: 2P -94.126928804 Ry :3S 002: 3S -13.214217885 Ry :3PP002: 3P* -9.303158785 Ry :3P 002: 3P -8.934098087 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.628 0.000 0.000 58.628 :1S 003: 1S -75.265934478 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839309 0.000000 14883.124140 14888.963449 :RTO002: 2 39.081802 0.000000 34991.583181 35030.664983 :RTO003: 3 50.243293 0.000000 823.005545 873.248838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5766242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001459 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000940 :DIS : CHARGE DISTANCE ( 0.0007700 for atom 1 spin 1) 0.0003366 :BIG check (qbig,qrms,qtot) 0.257D-03 0.322D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00361 DISTAN 0.0000682 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001880 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 3.7745 Expected 0.8135 Next 0.1574 All 4.6478 :INFO : Bounds 0.615D-01 0.200D+00 0.635D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.827 RED 3.774 PRED 0.813 NEXT 0.157 :INFO : DMIXM and Projections 0.615D-01 0.157D+00 :DIRP : |BROYD|= 0.913D-04 |PRATT|= 0.915D-04 ANGLE= 67.7 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.577D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.215 0.000 0.000 -118.215 partial forces :FOR003: 3.ATOM 97.584 0.000 0.000 -97.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.215 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.584000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.21949 *10**21 V / m**2 V20 TOT/SRF= 0.19008 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10975 0.00000 0.00000 -0.10975 0.00000 0.00000 0.00000 -0.10975 0.00000 0.00000 -0.10975 0.00000 0.00000 0.00000 0.21949 0.00000 0.00000 0.21949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73372 *10**21 V / m**2 V20 TOT/SRF= -1.50145 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86686 0.00000 0.00000 0.86686 0.00000 0.00000 0.00000 0.86686 0.00000 0.00000 0.86686 0.00000 0.00000 0.00000 -1.73372 0.00000 0.00000 -1.73372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51213 *10**21 V / m**2 V20 TOT/SRF= -0.44352 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25607 0.00000 0.00000 0.25607 0.00000 0.00000 0.00000 0.25607 0.00000 0.00000 0.25607 0.00000 0.00000 0.00000 -0.51213 0.00000 0.00000 -0.51213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.786 0.000 0.000 -544.786 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.185 0.000 0.000 -156.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274334E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274334E-01 :DEN : DENSITY INTEGRALS = -6269.133078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41204 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41204 -0.39355 v5,v5c,v5x -1.31608 -0.56190 -0.75418 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03480 0.63651 -0.60170 v5,v5c,v5x 0.03480 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972060 -3.5972060 -3.5920033 -3.5920033 -3.5870774 :EIG00006: -3.5859430 -3.4738057 -3.4735245 -2.2207156 -2.2206007 :EIG00011: -2.2200061 -2.2199848 -2.2199641 -2.2199641 -2.2198739 :EIG00016: -2.2198739 -2.2189794 -2.2189412 -1.4116069 -1.4116069 :EIG00021: -1.4103781 -1.4100194 -1.4100194 -1.4087350 -0.5270741 :EIG00026: -0.4354059 -0.0143580 0.0531409 0.0977209 0.0977209 :EIG00031: 0.1386588 0.1765161 0.1765161 0.2458264 0.2477872 :EIG00036: 0.2868096 0.3134646 0.3134646 0.3298940 0.4280961 :EIG00041: 0.4752648 0.5163223 0.5163223 0.6300414 0.6610959 :EIG00046: 0.7265321 0.7983135 0.7983135 0.8242644 0.9734583 :EIG00051: 1.0542218 1.1097586 1.1259240 1.1259240 1.1567106 :EIG00056: 1.1567106 1.2009822 1.2391171 1.2898576 1.4046347 :EIG00061: 1.4046347 1.4630101 1.4630101 1.4714022 1.5007276 :EIG00066: 1.5787495 1.5993601 1.6441981 1.6441981 1.7027511 :EIG00071: 1.7305877 1.8856436 1.9289644 1.9374989 1.9374989 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083790 0.136426 2.00000000 :BAN00031: 31 0.107307 0.179192 2.00000000 :BAN00032: 32 0.126147 0.179192 2.00000000 :BAN00033: 33 0.158784 0.212095 2.00000000 :BAN00034: 34 0.182506 0.247088 2.00000000 :BAN00035: 35 0.188181 0.284035 2.00000000 :BAN00036: 36 0.189381 0.286816 2.00000000 :BAN00037: 37 0.238410 0.315266 1.92241568 :BAN00038: 38 0.238410 0.315703 1.89220805 :BAN00039: 39 0.268141 0.406243 0.10465682 :BAN00040: 40 0.268337 0.429833 0.08071945 :BAN00041: 41 0.351586 0.512895 0.00000000 :BAN00042: 42 0.351586 0.516322 0.00000000 :BAN00043: 43 0.515061 0.681166 0.00000000 :BAN00044: 44 0.538894 0.751340 0.00000000 :BAN00045: 45 0.615223 0.784024 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3378 1.2598 1.2028 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0990 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281805 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717416 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254817 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489611 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987995325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492607109 Ry :2S 001: 2S -59.416222816 Ry :2PP001: 2P* -51.118494673 Ry :2P 001: 2P -50.201066773 Ry :3S 001: 3S -6.085542805 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.645 0.000 0.000 426.645 :1S 002: 1S -860.325495987 Ry :2S 002: 2S -108.457619671 Ry :2PP002: 2P* -96.814210326 Ry :2P 002: 2P -94.126920835 Ry :3S 002: 3S -13.214213215 Ry :3PP002: 3P* -9.303154155 Ry :3P 002: 3P -8.934093512 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.629 0.000 0.000 58.629 :1S 003: 1S -75.265935179 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839300 0.000000 14883.123197 14888.962497 :RTO002: 2 39.081804 0.000000 34991.583974 35030.665777 :RTO003: 3 50.243317 0.000000 823.005552 873.248868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5767137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000867 :DIS : CHARGE DISTANCE ( 0.0006888 for atom 1 spin 1) 0.0002999 :BIG check (qbig,qrms,qtot) 0.230D-03 0.288D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00363 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001727 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.9509 Expected 0.1574 Next 0.1416 All 0.9201 :INFO : Bounds 0.668D-01 0.200D+00 0.706D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.840 RED 0.951 PRED 0.157 NEXT 0.142 :INFO : DMIXM and Projections 0.668D-01 0.142D+00 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.979D-04 ANGLE= 79.1 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.577D-03 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.141 0.000 0.000 -118.141 partial forces :FOR003: 3.ATOM 97.556 0.000 0.000 -97.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.141 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.141000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.556000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30668E+00 :EFG001: EFG = 0.21278 *10**21 V / m**2 V20 TOT/SRF= 0.18427 -0.01899 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10639 0.00000 0.00000 -0.10639 0.00000 0.00000 0.00000 -0.10639 0.00000 0.00000 -0.10639 0.00000 0.00000 0.00000 0.21278 0.00000 0.00000 0.21278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73565 *10**21 V / m**2 V20 TOT/SRF= -1.50312 -0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 0.86783 0.00000 0.00000 0.86783 0.00000 0.00000 0.00000 -1.73565 0.00000 0.00000 -1.73565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51200 *10**21 V / m**2 V20 TOT/SRF= -0.44340 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 0.25600 0.00000 0.00000 0.25600 0.00000 0.00000 0.00000 -0.51200 0.00000 0.00000 -0.51200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.000 0.000 0.000 -545.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.295 0.000 0.000 -156.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903510E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903510E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274350E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274350E-01 :DEN : DENSITY INTEGRALS = -6269.132107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41203 -0.39355 v5,v5c,v5x -1.31609 -0.56191 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03480 0.63651 -0.60170 v5,v5c,v5x 0.03480 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972174 -3.5972174 -3.5920148 -3.5920148 -3.5870927 :EIG00006: -3.5859584 -3.4738069 -3.4735257 -2.2207196 -2.2206046 :EIG00011: -2.2200102 -2.2199888 -2.2199681 -2.2199681 -2.2198779 :EIG00016: -2.2198779 -2.2189833 -2.2189451 -1.4116081 -1.4116081 :EIG00021: -1.4103792 -1.4100207 -1.4100207 -1.4087360 -0.5270723 :EIG00026: -0.4354038 -0.0143589 0.0531377 0.0977164 0.0977164 :EIG00031: 0.1386512 0.1765139 0.1765139 0.2458173 0.2477796 :EIG00036: 0.2868002 0.3134585 0.3134585 0.3298840 0.4280960 :EIG00041: 0.4752663 0.5163196 0.5163196 0.6300401 0.6610954 :EIG00046: 0.7265355 0.7983141 0.7983141 0.8242648 0.9734596 :EIG00051: 1.0542232 1.1097599 1.1259259 1.1259259 1.1567111 :EIG00056: 1.1567111 1.2009839 1.2391206 1.2898570 1.4046355 :EIG00061: 1.4046355 1.4630127 1.4630127 1.4714056 1.5007287 :EIG00066: 1.5787482 1.5993622 1.6441988 1.6441988 1.7027527 :EIG00071: 1.7305884 1.8856455 1.9289667 1.9374995 1.9374995 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083789 0.136426 2.00000000 :BAN00031: 31 0.107304 0.179193 2.00000000 :BAN00032: 32 0.126143 0.179193 2.00000000 :BAN00033: 33 0.158781 0.212086 2.00000000 :BAN00034: 34 0.182499 0.247078 2.00000000 :BAN00035: 35 0.188176 0.284028 2.00000000 :BAN00036: 36 0.189373 0.286806 2.00000000 :BAN00037: 37 0.238400 0.315261 1.92242095 :BAN00038: 38 0.238400 0.315697 1.89221187 :BAN00039: 39 0.268130 0.406239 0.10465509 :BAN00040: 40 0.268326 0.429832 0.08071210 :BAN00041: 41 0.351576 0.512892 0.00000000 :BAN00042: 42 0.351576 0.516320 0.00000000 :BAN00043: 43 0.515063 0.681168 0.00000000 :BAN00044: 44 0.538894 0.751342 0.00000000 :BAN00045: 45 0.615222 0.784025 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3378 1.2598 1.2028 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0990 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.280458 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717493 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489600 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988354622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492616623 Ry :2S 001: 2S -59.416239159 Ry :2PP001: 2P* -51.118510281 Ry :2P 001: 2P -50.201082447 Ry :3S 001: 3S -6.085556271 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.777 0.000 0.000 426.777 :1S 002: 1S -860.325508383 Ry :2S 002: 2S -108.457628540 Ry :2PP002: 2P* -96.814219732 Ry :2P 002: 2P -94.126930168 Ry :3S 002: 3S -13.214217884 Ry :3PP002: 3P* -9.303158737 Ry :3P 002: 3P -8.934098008 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.639 0.000 0.000 58.639 :1S 003: 1S -75.265938778 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839303 0.000000 14883.124557 14888.963860 :RTO002: 2 39.081800 0.000000 34991.582693 35030.664493 :RTO003: 3 50.243327 0.000000 823.005421 873.248748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5766142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000875 :DIS : CHARGE DISTANCE ( 0.0007840 for atom 1 spin 1) 0.0003400 :BIG check (qbig,qrms,qtot) 0.261D-03 0.328D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00369 DISTAN 0.0000657 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001894 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.0403 Expected 0.1416 Next 0.1080 All 1.0934 :INFO : Bounds 0.611D-01 0.200D+00 0.926D+00 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 4.878 RED 1.040 PRED 0.142 NEXT 0.108 :INFO : DMIXM and Projections 0.611D-01 0.108D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.885D-04 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.461D-03 |PRATT|= 0.577D-03 ANGLE= 119.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896196 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.223 0.000 0.000 -118.223 partial forces :FOR003: 3.ATOM 97.656 0.000 0.000 -97.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.223 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.223000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.656000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.20159 *10**21 V / m**2 V20 TOT/SRF= 0.17458 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10080 0.00000 0.00000 -0.10080 0.00000 0.00000 0.00000 -0.10080 0.00000 0.00000 -0.10080 0.00000 0.00000 0.00000 0.20159 0.00000 0.00000 0.20159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73911 *10**21 V / m**2 V20 TOT/SRF= -1.50612 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86956 0.00000 0.00000 0.86956 0.00000 0.00000 0.00000 0.86956 0.00000 0.00000 0.86956 0.00000 0.00000 0.00000 -1.73911 0.00000 0.00000 -1.73911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51189 *10**21 V / m**2 V20 TOT/SRF= -0.44331 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51189 0.00000 0.00000 -0.51189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.114 0.000 0.000 -545.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.461 0.000 0.000 -156.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902867E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902867E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274384E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274384E-01 :DEN : DENSITY INTEGRALS = -6269.131363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41202 -0.39355 v5,v5c,v5x -1.31611 -0.56191 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972227 -3.5972227 -3.5920202 -3.5920202 -3.5870930 :EIG00006: -3.5859587 -3.4738120 -3.4735309 -2.2207275 -2.2206126 :EIG00011: -2.2200182 -2.2199969 -2.2199759 -2.2199759 -2.2198856 :EIG00016: -2.2198856 -2.2189907 -2.2189526 -1.4116135 -1.4116135 :EIG00021: -1.4103838 -1.4100260 -1.4100260 -1.4087407 -0.5270681 :EIG00026: -0.4354010 -0.0143579 0.0531387 0.0977194 0.0977194 :EIG00031: 0.1386497 0.1765173 0.1765173 0.2458201 0.2477803 :EIG00036: 0.2867965 0.3134604 0.3134604 0.3298795 0.4280963 :EIG00041: 0.4752672 0.5163202 0.5163202 0.6300424 0.6610992 :EIG00046: 0.7265422 0.7983138 0.7983138 0.8242669 0.9734608 :EIG00051: 1.0542247 1.1097611 1.1259322 1.1259322 1.1567104 :EIG00056: 1.1567104 1.2009855 1.2391256 1.2898520 1.4046360 :EIG00061: 1.4046360 1.4630173 1.4630173 1.4714105 1.5007357 :EIG00066: 1.5787471 1.5993683 1.6441980 1.6441980 1.7027552 :EIG00071: 1.7305896 1.8856496 1.9289693 1.9374994 1.9374994 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083791 0.136429 2.00000000 :BAN00031: 31 0.107306 0.179196 2.00000000 :BAN00032: 32 0.126145 0.179196 2.00000000 :BAN00033: 33 0.158784 0.212086 2.00000000 :BAN00034: 34 0.182501 0.247081 2.00000000 :BAN00035: 35 0.188180 0.284030 2.00000000 :BAN00036: 36 0.189374 0.286802 2.00000000 :BAN00037: 37 0.238401 0.315263 1.92241827 :BAN00038: 38 0.238401 0.315699 1.89221147 :BAN00039: 39 0.268130 0.406239 0.10465637 :BAN00040: 40 0.268326 0.429832 0.08071389 :BAN00041: 41 0.351574 0.512893 0.00000000 :BAN00042: 42 0.351574 0.516320 0.00000000 :BAN00043: 43 0.515065 0.681168 0.00000000 :BAN00044: 44 0.538893 0.751344 0.00000000 :BAN00045: 45 0.615222 0.784029 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3378 1.2598 1.2028 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0990 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.281876 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717391 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489639 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988588899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492612051 Ry :2S 001: 2S -59.416245128 Ry :2PP001: 2P* -51.118515068 Ry :2P 001: 2P -50.201087340 Ry :3S 001: 3S -6.085560764 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.867 0.000 0.000 426.867 :1S 002: 1S -860.325524855 Ry :2S 002: 2S -108.457640791 Ry :2PP002: 2P* -96.814232578 Ry :2P 002: 2P -94.126942933 Ry :3S 002: 3S -13.214226595 Ry :3PP002: 3P* -9.303167340 Ry :3P 002: 3P -8.934106532 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.655 0.000 0.000 58.655 :1S 003: 1S -75.265945841 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839245 0.000000 14883.126255 14888.965500 :RTO002: 2 39.081893 0.000000 34991.581094 35030.662987 :RTO003: 3 50.243392 0.000000 823.005242 873.248634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479168 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000781 :DIS : CHARGE DISTANCE ( 0.0008504 for atom 1 spin 1) 0.0003578 :BIG check (qbig,qrms,qtot) 0.283D-03 0.354D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00376 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002023 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 1.0699 Expected 0.1080 Next 0.1024 All 1.0684 :INFO : Bounds 0.572D-01 0.200D+00 0.977D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.916 RED 1.070 PRED 0.108 NEXT 0.102 :INFO : DMIXM and Projections 0.572D-01 0.102D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.894D-04 ANGLE= 134.3 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.577D-03 ANGLE= 128.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.247 0.000 0.000 -118.247 partial forces :FOR003: 3.ATOM 97.806 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.247 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.247000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.806000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.19671 *10**21 V / m**2 V20 TOT/SRF= 0.17035 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09835 0.00000 0.00000 -0.09835 0.00000 0.00000 0.00000 -0.09835 0.00000 0.00000 -0.09835 0.00000 0.00000 0.00000 0.19671 0.00000 0.00000 0.19671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.74079 *10**21 V / m**2 V20 TOT/SRF= -1.50757 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87040 0.00000 0.00000 0.87040 0.00000 0.00000 0.00000 0.87040 0.00000 0.00000 0.87040 0.00000 0.00000 0.00000 -1.74079 0.00000 0.00000 -1.74079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51189 *10**21 V / m**2 V20 TOT/SRF= -0.44331 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 0.25595 0.00000 0.00000 0.25595 0.00000 0.00000 0.00000 -0.51189 0.00000 0.00000 -0.51189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.218 0.000 0.000 -545.218 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.510 0.000 0.000 -156.510 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902536E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274388E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274388E-01 :DEN : DENSITY INTEGRALS = -6269.130902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41202 -0.39355 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5972294 -3.5972294 -3.5920270 -3.5920270 -3.5870955 :EIG00006: -3.5859612 -3.4738122 -3.4735311 -2.2207311 -2.2206162 :EIG00011: -2.2200219 -2.2200005 -2.2199793 -2.2199793 -2.2198890 :EIG00016: -2.2198890 -2.2189940 -2.2189558 -1.4116137 -1.4116137 :EIG00021: -1.4103837 -1.4100263 -1.4100263 -1.4087405 -0.5270679 :EIG00026: -0.4354012 -0.0143584 0.0531365 0.0977182 0.0977182 :EIG00031: 0.1386450 0.1765165 0.1765165 0.2458191 0.2477790 :EIG00036: 0.2867905 0.3134586 0.3134586 0.3298731 0.4280953 :EIG00041: 0.4752672 0.5163186 0.5163186 0.6300412 0.6610997 :EIG00046: 0.7265442 0.7983132 0.7983132 0.8242668 0.9734610 :EIG00051: 1.0542250 1.1097612 1.1259334 1.1259334 1.1567097 :EIG00056: 1.1567097 1.2009853 1.2391266 1.2898505 1.4046356 :EIG00061: 1.4046356 1.4630184 1.4630184 1.4714123 1.5007369 :EIG00066: 1.5787457 1.5993698 1.6441978 1.6441978 1.7027555 :EIG00071: 1.7305898 1.8856506 1.9289698 1.9374989 1.9374989 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083790 0.136429 2.00000000 :BAN00031: 31 0.107305 0.179196 2.00000000 :BAN00032: 32 0.126143 0.179196 2.00000000 :BAN00033: 33 0.158782 0.212082 2.00000000 :BAN00034: 34 0.182499 0.247079 2.00000000 :BAN00035: 35 0.188179 0.284029 2.00000000 :BAN00036: 36 0.189372 0.286796 2.00000000 :BAN00037: 37 0.238399 0.315261 1.92241703 :BAN00038: 38 0.238399 0.315697 1.89221261 :BAN00039: 39 0.268127 0.406237 0.10465618 :BAN00040: 40 0.268323 0.429831 0.08071418 :BAN00041: 41 0.351571 0.512891 0.00000000 :BAN00042: 42 0.351571 0.516319 0.00000000 :BAN00043: 43 0.515065 0.681169 0.00000000 :BAN00044: 44 0.538892 0.751345 0.00000000 :BAN00045: 45 0.615221 0.784029 0.00000000 Energy to separate low and high energystates: -0.07266 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2161 0.0277 2.1324 4.3182 0.0000 1.3378 1.2598 1.2028 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0990 6.1469 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.283068 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717336 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489648 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.988770270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492614528 Ry :2S 001: 2S -59.416252187 Ry :2PP001: 2P* -51.118521622 Ry :2P 001: 2P -50.201093938 Ry :3S 001: 3S -6.085566516 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.939 0.000 0.000 426.939 :1S 002: 1S -860.325530246 Ry :2S 002: 2S -108.457644826 Ry :2PP002: 2P* -96.814236783 Ry :2P 002: 2P -94.126947115 Ry :3S 002: 3S -13.214230339 Ry :3PP002: 3P* -9.303171058 Ry :3P 002: 3P -8.934110243 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.659 0.000 0.000 58.659 :1S 003: 1S -75.265945277 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839228 0.000000 14883.127007 14888.966236 :RTO002: 2 39.081940 0.000000 34991.580393 35030.662333 :RTO003: 3 50.243387 0.000000 823.005187 873.248574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5765381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1076360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000783 :DIS : CHARGE DISTANCE ( 0.0008951 for atom 1 spin 1) 0.0003732 :BIG check (qbig,qrms,qtot) 0.298D-03 0.372D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00376 DISTAN 0.0000747 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002124 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0559 Expected 0.1024 Next 0.0799 All 1.0502 :INFO : Bounds 0.544D-01 0.200D+00 0.125D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.950 RED 1.056 PRED 0.102 NEXT 0.080 :INFO : DMIXM and Projections 0.544D-01 0.799D-01 :DIRP : |BROYD|= 0.411D-03 |PRATT|= 0.910D-04 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.577D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896208 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.279 0.000 0.000 -118.279 partial forces :FOR003: 3.ATOM 97.851 0.000 0.000 -97.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.279 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.851 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.851000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20947 *10**21 V / m**2 V20 TOT/SRF= 0.18141 -0.01898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10474 0.00000 0.00000 -0.10474 0.00000 0.00000 0.00000 -0.10474 0.00000 0.00000 -0.10474 0.00000 0.00000 0.00000 0.20947 0.00000 0.00000 0.20947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73568 *10**21 V / m**2 V20 TOT/SRF= -1.50314 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86784 0.00000 0.00000 0.86784 0.00000 0.00000 0.00000 0.86784 0.00000 0.00000 0.86784 0.00000 0.00000 0.00000 -1.73568 0.00000 0.00000 -1.73568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51166 *10**21 V / m**2 V20 TOT/SRF= -0.44311 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51166 0.00000 0.00000 -0.51166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.626 0.000 0.000 -544.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.520 0.000 0.000 -156.520 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274425E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274425E-01 :DEN : DENSITY INTEGRALS = -6269.132925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41201 -0.39354 v5,v5c,v5x -1.31608 -0.56190 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03481 0.63652 -0.60170 v5,v5c,v5x 0.03481 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971838 -3.5971838 -3.5919812 -3.5919812 -3.5870747 :EIG00006: -3.5859403 -3.4738238 -3.4735427 -2.2207222 -2.2206073 :EIG00011: -2.2200129 -2.2199916 -2.2199716 -2.2199716 -2.2198814 :EIG00016: -2.2198814 -2.2189869 -2.2189488 -1.4116251 -1.4116251 :EIG00021: -1.4103961 -1.4100376 -1.4100376 -1.4087530 -0.5270590 :EIG00026: -0.4353933 -0.0143519 0.0531592 0.0977366 0.0977366 :EIG00031: 0.1386828 0.1765321 0.1765321 0.2458361 0.2477921 :EIG00036: 0.2868341 0.3134791 0.3134791 0.3299180 0.4281040 :EIG00041: 0.4752693 0.5163329 0.5163329 0.6300574 0.6611046 :EIG00046: 0.7265436 0.7983162 0.7983162 0.8242717 0.9734620 :EIG00051: 1.0542264 1.1097626 1.1259400 1.1259400 1.1567138 :EIG00056: 1.1567138 1.2009903 1.2391296 1.2898490 1.4046389 :EIG00061: 1.4046389 1.4630206 1.4630206 1.4714095 1.5007447 :EIG00066: 1.5787554 1.5993718 1.6441968 1.6441968 1.7027588 :EIG00071: 1.7305905 1.8856528 1.9289712 1.9375029 1.9375029 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083806 0.136443 2.00000000 :BAN00031: 31 0.107324 0.179202 2.00000000 :BAN00032: 32 0.126165 0.179202 2.00000000 :BAN00033: 33 0.158801 0.212115 2.00000000 :BAN00034: 34 0.182523 0.247098 2.00000000 :BAN00035: 35 0.188197 0.284041 2.00000000 :BAN00036: 36 0.189395 0.286840 2.00000000 :BAN00037: 37 0.238421 0.315281 1.92242058 :BAN00038: 38 0.238421 0.315718 1.89220105 :BAN00039: 39 0.268155 0.406253 0.10466196 :BAN00040: 40 0.268351 0.429842 0.08071640 :BAN00041: 41 0.351600 0.512905 0.00000000 :BAN00042: 42 0.351600 0.516333 0.00000000 :BAN00043: 43 0.515067 0.681168 0.00000000 :BAN00044: 44 0.538893 0.751350 0.00000000 :BAN00045: 45 0.615228 0.784038 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3379 1.2597 1.2028 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.276149 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717647 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489681 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987822908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492579755 Ry :2S 001: 2S -59.416206107 Ry :2PP001: 2P* -51.118476744 Ry :2P 001: 2P -50.201048958 Ry :3S 001: 3S -6.085527604 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.560 0.000 0.000 426.560 :1S 002: 1S -860.325526984 Ry :2S 002: 2S -108.457642426 Ry :2PP002: 2P* -96.814234409 Ry :2P 002: 2P -94.126944737 Ry :3S 002: 3S -13.214222348 Ry :3PP002: 3P* -9.303163017 Ry :3P 002: 3P -8.934102075 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.672 0.000 0.000 58.672 :1S 003: 1S -75.265966367 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839211 0.000000 14883.125082 14888.964293 :RTO002: 2 39.081815 0.000000 34991.582161 35030.663976 :RTO003: 3 50.243597 0.000000 823.005205 873.248802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5767805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000548 :DIS : CHARGE DISTANCE ( 0.0006792 for atom 1 spin 1) 0.0002849 :BIG check (qbig,qrms,qtot) 0.226D-03 0.283D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00384 DISTAN 0.0000549 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001597 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.7431 Expected 0.0799 Next 0.1026 All 0.7515 :INFO : Bounds 0.725D-01 0.200D+00 0.974D+00 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 4.989 RED 0.743 PRED 0.080 NEXT 0.103 :INFO : DMIXM and Projections 0.725D-01 0.103D+00 :DIRP : |BROYD|= 0.927D-04 |PRATT|= 0.896D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.577D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.066 0.000 0.000 -118.066 partial forces :FOR003: 3.ATOM 97.848 0.000 0.000 -97.848 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.066 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.848 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.848000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.21163 *10**21 V / m**2 V20 TOT/SRF= 0.18328 -0.01897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10582 0.00000 0.00000 -0.10582 0.00000 0.00000 0.00000 -0.10582 0.00000 0.00000 -0.10582 0.00000 0.00000 0.00000 0.21163 0.00000 0.00000 0.21163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.73471 *10**21 V / m**2 V20 TOT/SRF= -1.50231 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86736 0.00000 0.00000 0.86736 0.00000 0.00000 0.00000 0.86736 0.00000 0.00000 0.86736 0.00000 0.00000 0.00000 -1.73471 0.00000 0.00000 -1.73471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51160 *10**21 V / m**2 V20 TOT/SRF= -0.44306 -0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 0.25580 0.00000 0.00000 0.25580 0.00000 0.00000 0.00000 -0.51160 0.00000 0.00000 -0.51160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.513 0.000 0.000 -544.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.520 0.000 0.000 -156.520 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274429E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274429E-01 :DEN : DENSITY INTEGRALS = -6269.133472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41201 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41201 -0.39353 v5,v5c,v5x -1.31608 -0.56189 -0.75419 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971736 -3.5971736 -3.5919709 -3.5919709 -3.5870704 :EIG00006: -3.5859361 -3.4738250 -3.4735439 -2.2207199 -2.2206050 :EIG00011: -2.2200106 -2.2199893 -2.2199695 -2.2199695 -2.2198793 :EIG00016: -2.2198793 -2.2189849 -2.2189468 -1.4116262 -1.4116262 :EIG00021: -1.4103975 -1.4100387 -1.4100387 -1.4087544 -0.5270572 :EIG00026: -0.4353916 -0.0143502 0.0531644 0.0977405 0.0977405 :EIG00031: 0.1386911 0.1765355 0.1765355 0.2458397 0.2477951 :EIG00036: 0.2868439 0.3134835 0.3134835 0.3299280 0.4281062 :EIG00041: 0.4752701 0.5163361 0.5163361 0.6300612 0.6611060 :EIG00046: 0.7265437 0.7983174 0.7983174 0.8242731 0.9734628 :EIG00051: 1.0542274 1.1097633 1.1259417 1.1259417 1.1567152 :EIG00056: 1.1567152 1.2009918 1.2391304 1.2898495 1.4046401 :EIG00061: 1.4046401 1.4630214 1.4630214 1.4714095 1.5007463 :EIG00066: 1.5787580 1.5993723 1.6441974 1.6441974 1.7027600 :EIG00071: 1.7305912 1.8856536 1.9289719 1.9375042 1.9375042 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083809 0.136446 2.00000000 :BAN00031: 31 0.107328 0.179204 2.00000000 :BAN00032: 32 0.126170 0.179204 2.00000000 :BAN00033: 33 0.158805 0.212122 2.00000000 :BAN00034: 34 0.182529 0.247102 2.00000000 :BAN00035: 35 0.188201 0.284044 2.00000000 :BAN00036: 36 0.189400 0.286850 2.00000000 :BAN00037: 37 0.238426 0.315286 1.92242182 :BAN00038: 38 0.238426 0.315722 1.89219884 :BAN00039: 39 0.268161 0.406257 0.10466295 :BAN00040: 40 0.268357 0.429845 0.08071639 :BAN00041: 41 0.351607 0.512908 0.00000000 :BAN00042: 42 0.351607 0.516336 0.00000000 :BAN00043: 43 0.515068 0.681168 0.00000000 :BAN00044: 44 0.538894 0.751351 0.00000000 :BAN00045: 45 0.615230 0.784040 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79258 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2158 0.0277 2.1324 4.3182 0.0000 1.3379 1.2597 1.2027 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3867 0.0991 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.274462 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.621910.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2263 :VZZ002: EFG INSIDE SPHERE 2 = -1.717724 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489686 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.987584795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492571517 Ry :2S 001: 2S -59.416195602 Ry :2PP001: 2P* -51.118466472 Ry :2P 001: 2P -50.201038666 Ry :3S 001: 3S -6.085519029 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.485 0.000 0.000 426.485 :1S 002: 1S -860.325523678 Ry :2S 002: 2S -108.457639714 Ry :2PP002: 2P* -96.814231605 Ry :2P 002: 2P -94.126941944 Ry :3S 002: 3S -13.214220152 Ry :3PP002: 3P* -9.303160817 Ry :3P 002: 3P -8.934099880 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.674 0.000 0.000 58.674 :1S 003: 1S -75.265968616 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839209 0.000000 14883.124691 14888.963901 :RTO002: 2 39.081803 0.000000 34991.582474 35030.664278 :RTO003: 3 50.243623 0.000000 823.005181 873.248804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0006322 for atom 1 spin 1) 0.0002648 :BIG check (qbig,qrms,qtot) 0.211D-03 0.263D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00386 DISTAN 0.0000505 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001481 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.9235 Expected 0.1026 Next 0.0296 All 0.9271 :INFO : Bounds 0.782D-01 0.200D+00 0.338D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 5.028 RED 0.923 PRED 0.103 NEXT 0.030 :INFO : DMIXM and Projections 0.782D-01 0.296D-01 :DIRP : |BROYD|= 0.555D-03 |PRATT|= 0.896D-04 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.578D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.028 0.000 0.000 -118.028 partial forces :FOR003: 3.ATOM 97.846 0.000 0.000 -97.846 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.028 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.846 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.028000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.846000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22092 *10**21 V / m**2 V20 TOT/SRF= 0.19132 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 0.00000 0.00000 0.00000 0.22092 0.00000 0.00000 0.22092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72969 *10**21 V / m**2 V20 TOT/SRF= -1.49796 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86485 0.00000 0.00000 0.86485 0.00000 0.00000 0.00000 0.86485 0.00000 0.00000 0.86485 0.00000 0.00000 0.00000 -1.72969 0.00000 0.00000 -1.72969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51128 *10**21 V / m**2 V20 TOT/SRF= -0.44279 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 0.25564 0.00000 0.00000 0.25564 0.00000 0.00000 0.00000 -0.51128 0.00000 0.00000 -0.51128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.995 0.000 0.000 -543.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.434 0.000 0.000 -156.434 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274414E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274414E-01 :DEN : DENSITY INTEGRALS = -6269.137681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31607 -0.56189 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971170 -3.5971170 -3.5919141 -3.5919141 -3.5870410 :EIG00006: -3.5859066 -3.4738191 -3.4735380 -2.2207005 -2.2205855 :EIG00011: -2.2199912 -2.2199698 -2.2199508 -2.2199508 -2.2198605 :EIG00016: -2.2198605 -2.2189667 -2.2189285 -1.4116196 -1.4116196 :EIG00021: -1.4103926 -1.4100322 -1.4100322 -1.4087495 -0.5270494 :EIG00026: -0.4353840 -0.0143392 0.0531910 0.0977616 0.0977616 :EIG00031: 0.1387346 0.1765524 0.1765524 0.2458619 0.2478155 :EIG00036: 0.2868967 0.3135083 0.3135083 0.3299819 0.4281202 :EIG00041: 0.4752775 0.5163547 0.5163547 0.6300816 0.6611151 :EIG00046: 0.7265447 0.7983276 0.7983276 0.8242821 0.9734712 :EIG00051: 1.0542362 1.1097707 1.1259492 1.1259492 1.1567258 :EIG00056: 1.1567258 1.2010016 1.2391340 1.2898600 1.4046505 :EIG00061: 1.4046505 1.4630269 1.4630269 1.4714124 1.5007526 :EIG00066: 1.5787755 1.5993744 1.6442064 1.6442064 1.7027687 :EIG00071: 1.7305988 1.8856590 1.9289779 1.9375142 1.9375142 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083828 0.136461 2.00000000 :BAN00031: 31 0.107349 0.179213 2.00000000 :BAN00032: 32 0.126195 0.179213 2.00000000 :BAN00033: 33 0.158825 0.212162 2.00000000 :BAN00034: 34 0.182558 0.247126 2.00000000 :BAN00035: 35 0.188222 0.284063 2.00000000 :BAN00036: 36 0.189428 0.286903 2.00000000 :BAN00037: 37 0.238454 0.315310 1.92242754 :BAN00038: 38 0.238454 0.315747 1.89218936 :BAN00039: 39 0.268195 0.406279 0.10466516 :BAN00040: 40 0.268392 0.429862 0.08071794 :BAN00041: 41 0.351645 0.512927 0.00000000 :BAN00042: 42 0.351645 0.516355 0.00000000 :BAN00043: 43 0.515076 0.681175 0.00000000 :BAN00044: 44 0.538905 0.751359 0.00000000 :BAN00045: 45 0.615244 0.784051 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3379 1.2596 1.2027 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5532 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.266744 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.717965 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489690 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985916228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492521633 Ry :2S 001: 2S -59.416130642 Ry :2PP001: 2P* -51.118403011 Ry :2P 001: 2P -50.200975080 Ry :3S 001: 3S -6.085469056 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.114 0.000 0.000 426.114 :1S 002: 1S -860.325477436 Ry :2S 002: 2S -108.457601742 Ry :2PP002: 2P* -96.814192102 Ry :2P 002: 2P -94.126902639 Ry :3S 002: 3S -13.214200246 Ry :3PP002: 3P* -9.303141024 Ry :3P 002: 3P -8.934080388 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.667 0.000 0.000 58.667 :1S 003: 1S -75.265959073 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839240 0.000000 14883.122047 14888.961287 :RTO002: 2 39.081809 0.000000 34991.584339 35030.666149 :RTO003: 3 50.243578 0.000000 823.004922 873.248500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0003413 for atom 1 spin 1) 0.0001351 :BIG check (qbig,qrms,qtot) 0.114D-03 0.141D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00403 DISTAN 0.0000256 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000786 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.5188 Expected 0.0296 Next 0.0474 All 0.5302 :INFO : Bounds 0.147D+00 0.200D+00 0.211D+01 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 5.081 RED 0.519 PRED 0.030 NEXT 0.047 :INFO : DMIXM and Projections 0.147D+00 0.474D-01 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.865D-04 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.578D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.881 0.000 0.000 -117.881 partial forces :FOR003: 3.ATOM 97.767 0.000 0.000 -97.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.881 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.767000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22128 *10**21 V / m**2 V20 TOT/SRF= 0.19163 -0.01893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 0.00000 0.00000 0.00000 0.22128 0.00000 0.00000 0.22128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72921 *10**21 V / m**2 V20 TOT/SRF= -1.49754 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86460 0.00000 0.00000 0.86460 0.00000 0.00000 0.00000 0.86460 0.00000 0.00000 0.86460 0.00000 0.00000 0.00000 -1.72921 0.00000 0.00000 -1.72921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51125 *10**21 V / m**2 V20 TOT/SRF= -0.44275 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25562 0.00000 0.00000 0.25562 0.00000 0.00000 0.00000 0.25562 0.00000 0.00000 0.25562 0.00000 0.00000 0.00000 -0.51125 0.00000 0.00000 -0.51125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.966 0.000 0.000 -543.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.419 0.000 0.000 -156.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274409E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274409E-01 :DEN : DENSITY INTEGRALS = -6269.138180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31607 -0.56189 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971105 -3.5971105 -3.5919075 -3.5919075 -3.5870376 :EIG00006: -3.5859032 -3.4738186 -3.4735375 -2.2206976 -2.2205826 :EIG00011: -2.2199883 -2.2199669 -2.2199480 -2.2199480 -2.2198577 :EIG00016: -2.2198577 -2.2189639 -2.2189257 -1.4116191 -1.4116191 :EIG00021: -1.4103923 -1.4100316 -1.4100316 -1.4087492 -0.5270484 :EIG00026: -0.4353827 -0.0143377 0.0531940 0.0977640 0.0977640 :EIG00031: 0.1387393 0.1765544 0.1765544 0.2458644 0.2478181 :EIG00036: 0.2869027 0.3135111 0.3135111 0.3299880 0.4281223 :EIG00041: 0.4752787 0.5163571 0.5163571 0.6300839 0.6611163 :EIG00046: 0.7265449 0.7983291 0.7983291 0.8242832 0.9734725 :EIG00051: 1.0542375 1.1097721 1.1259499 1.1259499 1.1567273 :EIG00056: 1.1567273 1.2010030 1.2391345 1.2898619 1.4046522 :EIG00061: 1.4046522 1.4630275 1.4630275 1.4714132 1.5007528 :EIG00066: 1.5787777 1.5993743 1.6442077 1.6442077 1.7027699 :EIG00071: 1.7306000 1.8856595 1.9289787 1.9375156 1.9375156 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083830 0.136463 2.00000000 :BAN00031: 31 0.107352 0.179214 2.00000000 :BAN00032: 32 0.126198 0.179214 2.00000000 :BAN00033: 33 0.158828 0.212166 2.00000000 :BAN00034: 34 0.182561 0.247129 2.00000000 :BAN00035: 35 0.188224 0.284065 2.00000000 :BAN00036: 36 0.189431 0.286909 2.00000000 :BAN00037: 37 0.238458 0.315313 1.92243154 :BAN00038: 38 0.238458 0.315750 1.89219287 :BAN00039: 39 0.268199 0.406282 0.10466850 :BAN00040: 40 0.268396 0.429864 0.08072009 :BAN00041: 41 0.351649 0.512929 0.00000000 :BAN00042: 42 0.351649 0.516357 0.00000000 :BAN00043: 43 0.515077 0.681176 0.00000000 :BAN00044: 44 0.538907 0.751360 0.00000000 :BAN00045: 45 0.615246 0.784052 0.00000000 Energy to separate low and high energystates: -0.07263 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3379 1.2596 1.2027 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.265863 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.717992 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489691 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985713072 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492516138 Ry :2S 001: 2S -59.416122958 Ry :2PP001: 2P* -51.118395547 Ry :2P 001: 2P -50.200967598 Ry :3S 001: 3S -6.085463245 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.087 0.000 0.000 426.087 :1S 002: 1S -860.325472726 Ry :2S 002: 2S -108.457597550 Ry :2PP002: 2P* -96.814187818 Ry :2P 002: 2P -94.126898366 Ry :3S 002: 3S -13.214197276 Ry :3PP002: 3P* -9.303138072 Ry :3P 002: 3P -8.934077461 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.664 0.000 0.000 58.664 :1S 003: 1S -75.265958883 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839249 0.000000 14883.121833 14888.961082 :RTO002: 2 39.081797 0.000000 34991.584515 35030.666312 :RTO003: 3 50.243577 0.000000 823.004882 873.248459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0003067 for atom 1 spin 1) 0.0001206 :BIG check (qbig,qrms,qtot) 0.102D-03 0.126D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00405 DISTAN 0.0000226 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000706 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.560D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.8906 Expected 0.0474 Next 0.0944 All 0.8973 :INFO : Bounds 0.164D+00 0.200D+00 0.106D+01 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 5.604 RED 0.891 PRED 0.047 NEXT 0.094 :INFO : DMIXM and Projections 0.164D+00 0.944D-01 :DIRP : |BROYD|= 0.558D-03 |PRATT|= 0.939D-04 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.579D-03 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479361 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.879 0.000 0.000 -117.879 partial forces :FOR003: 3.ATOM 97.755 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.755000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22830 *10**21 V / m**2 V20 TOT/SRF= 0.19772 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11415 0.00000 0.00000 -0.11415 0.00000 0.00000 0.00000 -0.11415 0.00000 0.00000 -0.11415 0.00000 0.00000 0.00000 0.22830 0.00000 0.00000 0.22830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72406 *10**21 V / m**2 V20 TOT/SRF= -1.49308 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86203 0.00000 0.00000 0.86203 0.00000 0.00000 0.00000 0.86203 0.00000 0.00000 0.86203 0.00000 0.00000 0.00000 -1.72406 0.00000 0.00000 -1.72406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.561 0.000 0.000 -543.561 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.345 0.000 0.000 -156.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906922E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274403E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274403E-01 :DEN : DENSITY INTEGRALS = -6269.141837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970529 -3.5970529 -3.5918496 -3.5918496 -3.5870035 :EIG00006: -3.5858691 -3.4738232 -3.4735421 -2.2206775 -2.2205625 :EIG00011: -2.2199682 -2.2199468 -2.2199288 -2.2199288 -2.2198385 :EIG00016: -2.2198385 -2.2189453 -2.2189071 -1.4116233 -1.4116233 :EIG00021: -1.4103981 -1.4100358 -1.4100358 -1.4087550 -0.5270388 :EIG00026: -0.4353723 -0.0143266 0.0532205 0.0977872 0.0977872 :EIG00031: 0.1387827 0.1765734 0.1765734 0.2458896 0.2478404 :EIG00036: 0.2869559 0.3135374 0.3135374 0.3300423 0.4281369 :EIG00041: 0.4752851 0.5163783 0.5163783 0.6301036 0.6611253 :EIG00046: 0.7265457 0.7983371 0.7983371 0.8242907 0.9734788 :EIG00051: 1.0542438 1.1097795 1.1259559 1.1259559 1.1567362 :EIG00056: 1.1567362 1.2010117 1.2391377 1.2898702 1.4046617 :EIG00061: 1.4046617 1.4630308 1.4630308 1.4714155 1.5007570 :EIG00066: 1.5787928 1.5993746 1.6442127 1.6442127 1.7027771 :EIG00071: 1.7306056 1.8856618 1.9289829 1.9375234 1.9375234 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136480 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126225 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212207 2.00000000 :BAN00034: 34 0.182591 0.247156 2.00000000 :BAN00035: 35 0.188245 0.284087 2.00000000 :BAN00036: 36 0.189461 0.286962 2.00000000 :BAN00037: 37 0.238489 0.315339 1.92243221 :BAN00038: 38 0.238489 0.315776 1.89217898 :BAN00039: 39 0.268237 0.406306 0.10466695 :BAN00040: 40 0.268433 0.429882 0.08072187 :BAN00041: 41 0.351689 0.512950 0.00000000 :BAN00042: 42 0.351689 0.516378 0.00000000 :BAN00043: 43 0.515084 0.681181 0.00000000 :BAN00044: 44 0.538916 0.751367 0.00000000 :BAN00045: 45 0.615259 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3379 1.2594 1.2026 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1461 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.259271 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5476 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.718147 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1282 0.0394 0.1526 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489718 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984137128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8361756228 = 26.1226802116 sum_i Sigma_oo(i)*n(i)/2= 81.5980521975 *n/2= 81.6285864255 :EORB -0.704471456106 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468368 Ry :2S 001: 2S -59.416056794 Ry :2PP001: 2P* -51.118331277 Ry :2P 001: 2P -50.200903167 Ry :3S 001: 3S -6.085410838 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.785 0.000 0.000 425.785 :1S 002: 1S -860.325450755 Ry :2S 002: 2S -108.457577524 Ry :2PP002: 2P* -96.814167593 Ry :2P 002: 2P -94.126878165 Ry :3S 002: 3S -13.214177163 Ry :3PP002: 3P* -9.303118034 Ry :3P 002: 3P -8.934057440 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.654 0.000 0.000 58.654 :1S 003: 1S -75.265969463 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839291 0.000000 14883.120032 14888.959323 :RTO002: 2 39.081634 0.000000 34991.586188 35030.667821 :RTO003: 3 50.243695 0.000000 823.004732 873.248427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479361 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0000168 for atom 2 spin 1) 0.0000121 :BIG check (qbig,qrms,qtot) 0.560D-05 0.896D-05 0.121D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000073 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.2313 Expected 0.0944 Next 0.9335 All 0.0718 :INFO : Bounds 0.329D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.652 RED 0.231 PRED 0.094 NEXT 0.933 :INFO : DMIXM and Projections 0.107D+00 0.933D+00 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.164D-04 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.566D-04 |PRATT|= 0.270D-04 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.776 0.000 0.000 -117.776 partial forces :FOR003: 3.ATOM 97.691 0.000 0.000 -97.691 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.776 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.776000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.691000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22664 *10**21 V / m**2 V20 TOT/SRF= 0.19627 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11332 0.00000 0.00000 -0.11332 0.00000 0.00000 0.00000 -0.11332 0.00000 0.00000 -0.11332 0.00000 0.00000 0.00000 0.22664 0.00000 0.00000 0.22664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72422 *10**21 V / m**2 V20 TOT/SRF= -1.49322 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86211 0.00000 0.00000 0.86211 0.00000 0.00000 0.00000 0.86211 0.00000 0.00000 0.86211 0.00000 0.00000 0.00000 -1.72422 0.00000 0.00000 -1.72422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51097 *10**21 V / m**2 V20 TOT/SRF= -0.44251 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51097 0.00000 0.00000 -0.51097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.618 0.000 0.000 -543.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.356 0.000 0.000 -156.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274400E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274400E-01 :DEN : DENSITY INTEGRALS = -6269.141797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970534 -3.5970534 -3.5918501 -3.5918501 -3.5870032 :EIG00006: -3.5858687 -3.4738234 -3.4735423 -2.2206771 -2.2205622 :EIG00011: -2.2199678 -2.2199465 -2.2199285 -2.2199285 -2.2198383 :EIG00016: -2.2198383 -2.2189450 -2.2189068 -1.4116235 -1.4116235 :EIG00021: -1.4103982 -1.4100361 -1.4100361 -1.4087552 -0.5270387 :EIG00026: -0.4353719 -0.0143267 0.0532201 0.0977872 0.0977872 :EIG00031: 0.1387820 0.1765734 0.1765734 0.2458899 0.2478406 :EIG00036: 0.2869553 0.3135373 0.3135373 0.3300416 0.4281370 :EIG00041: 0.4752852 0.5163786 0.5163786 0.6301033 0.6611255 :EIG00046: 0.7265461 0.7983368 0.7983368 0.8242904 0.9734788 :EIG00051: 1.0542437 1.1097797 1.1259556 1.1259556 1.1567360 :EIG00056: 1.1567360 1.2010116 1.2391378 1.2898700 1.4046617 :EIG00061: 1.4046617 1.4630307 1.4630307 1.4714160 1.5007565 :EIG00066: 1.5787923 1.5993744 1.6442125 1.6442125 1.7027771 :EIG00071: 1.7306054 1.8856614 1.9289828 1.9375231 1.9375231 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136480 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126224 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212206 2.00000000 :BAN00034: 34 0.182590 0.247156 2.00000000 :BAN00035: 35 0.188245 0.284087 2.00000000 :BAN00036: 36 0.189461 0.286961 2.00000000 :BAN00037: 37 0.238489 0.315339 1.92243207 :BAN00038: 38 0.238489 0.315775 1.89217941 :BAN00039: 39 0.268237 0.406306 0.10466643 :BAN00040: 40 0.268433 0.429882 0.08072209 :BAN00041: 41 0.351688 0.512951 0.00000000 :BAN00042: 42 0.351688 0.516379 0.00000000 :BAN00043: 43 0.515084 0.681181 0.00000000 :BAN00044: 44 0.538916 0.751367 0.00000000 :BAN00045: 45 0.615258 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196310 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727903 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490770 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984991113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468737 Ry :2S 001: 2S -59.416057081 Ry :2PP001: 2P* -51.118331574 Ry :2P 001: 2P -50.200903463 Ry :3S 001: 3S -6.085411022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.817 0.000 0.000 425.817 :1S 002: 1S -860.325453226 Ry :2S 002: 2S -108.457579081 Ry :2PP002: 2P* -96.814169323 Ry :2P 002: 2P -94.126879873 Ry :3S 002: 3S -13.214176897 Ry :3PP002: 3P* -9.303117766 Ry :3P 002: 3P -8.934057147 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.654 0.000 0.000 58.654 :1S 003: 1S -75.265969415 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839634 0.000000 14883.120403 14888.960037 :RTO002: 2 39.079268 0.000000 34991.585891 35030.665159 :RTO003: 3 50.243607 0.000000 823.004731 873.248338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478679 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0003278 for atom 1 spin 1) 0.0001369 :BIG check (qbig,qrms,qtot) 0.109D-03 0.137D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00416 DISTAN 0.0000830 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001485 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 27.0684 Expected 0.9335 Next 0.0330 All 30.0381 :INFO : Bounds 0.536D-01 0.200D+00 0.303D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 27.068 PRED 0.933 NEXT 0.033 :INFO : DMIXM and Projections 0.536D-01 0.330D-01 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.917D-04 ANGLE= 95.6 DEGREES :DIRB : |BROYD|= 0.528D-04 |PRATT|= 0.403D-03 ANGLE= 93.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.801 0.000 0.000 -117.801 partial forces :FOR003: 3.ATOM 97.702 0.000 0.000 -97.702 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.702000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22808 *10**21 V / m**2 V20 TOT/SRF= 0.19752 -0.01889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11404 0.00000 0.00000 -0.11404 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 -0.11404 0.00000 0.00000 0.00000 0.22808 0.00000 0.00000 0.22808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72410 *10**21 V / m**2 V20 TOT/SRF= -1.49312 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86205 0.00000 0.00000 0.86205 0.00000 0.00000 0.00000 0.86205 0.00000 0.00000 0.86205 0.00000 0.00000 0.00000 -1.72410 0.00000 0.00000 -1.72410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.570 0.000 0.000 -543.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.352 0.000 0.000 -156.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274404E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274404E-01 :DEN : DENSITY INTEGRALS = -6269.141761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970537 -3.5970537 -3.5918504 -3.5918504 -3.5870040 :EIG00006: -3.5858696 -3.4738232 -3.4735421 -2.2206779 -2.2205630 :EIG00011: -2.2199686 -2.2199473 -2.2199293 -2.2199293 -2.2198390 :EIG00016: -2.2198390 -2.2189458 -2.2189076 -1.4116233 -1.4116233 :EIG00021: -1.4103981 -1.4100359 -1.4100359 -1.4087550 -0.5270389 :EIG00026: -0.4353724 -0.0143269 0.0532201 0.0977869 0.0977869 :EIG00031: 0.1387821 0.1765731 0.1765731 0.2458893 0.2478400 :EIG00036: 0.2869551 0.3135371 0.3135371 0.3300415 0.4281366 :EIG00041: 0.4752849 0.5163779 0.5163779 0.6301033 0.6611252 :EIG00046: 0.7265457 0.7983367 0.7983367 0.8242904 0.9734785 :EIG00051: 1.0542436 1.1097792 1.1259558 1.1259558 1.1567359 :EIG00056: 1.1567359 1.2010115 1.2391377 1.2898697 1.4046614 :EIG00061: 1.4046614 1.4630307 1.4630307 1.4714154 1.5007570 :EIG00066: 1.5787924 1.5993746 1.6442124 1.6442124 1.7027769 :EIG00071: 1.7306053 1.8856616 1.9289827 1.9375231 1.9375231 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136480 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126224 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212206 2.00000000 :BAN00034: 34 0.182590 0.247155 2.00000000 :BAN00035: 35 0.188245 0.284087 2.00000000 :BAN00036: 36 0.189460 0.286961 2.00000000 :BAN00037: 37 0.238488 0.315339 1.92243211 :BAN00038: 38 0.238488 0.315775 1.89217903 :BAN00039: 39 0.268236 0.406305 0.10466695 :BAN00040: 40 0.268432 0.429881 0.08072191 :BAN00041: 41 0.351688 0.512950 0.00000000 :BAN00042: 42 0.351688 0.516378 0.00000000 :BAN00043: 43 0.515084 0.681181 0.00000000 :BAN00044: 44 0.538915 0.751367 0.00000000 :BAN00045: 45 0.615258 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196165 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727919 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490768 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985017591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492469045 Ry :2S 001: 2S -59.416057863 Ry :2PP001: 2P* -51.118332306 Ry :2P 001: 2P -50.200904200 Ry :3S 001: 3S -6.085411599 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.791 0.000 0.000 425.791 :1S 002: 1S -860.325451814 Ry :2S 002: 2S -108.457578409 Ry :2PP002: 2P* -96.814168509 Ry :2P 002: 2P -94.126879077 Ry :3S 002: 3S -13.214177667 Ry :3PP002: 3P* -9.303118532 Ry :3P 002: 3P -8.934057931 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.655 0.000 0.000 58.655 :1S 003: 1S -75.265969160 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839629 0.000000 14883.120134 14888.959763 :RTO002: 2 39.079288 0.000000 34991.586087 35030.665375 :RTO003: 3 50.243605 0.000000 823.004740 873.248345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0003231 for atom 1 spin 1) 0.0001346 :BIG check (qbig,qrms,qtot) 0.108D-03 0.135D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000830 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001484 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.9997 Expected 0.0330 Next 0.0239 All 0.9991 :INFO : Bounds 0.536D-01 0.200D+00 0.418D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.467 RED 1.000 PRED 0.033 NEXT 0.024 :INFO : DMIXM and Projections 0.536D-01 0.239D-01 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.898D-04 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.402D-03 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.779 0.000 0.000 -117.779 partial forces :FOR003: 3.ATOM 97.697 0.000 0.000 -97.697 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.779 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.697 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.697000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22400 *10**21 V / m**2 V20 TOT/SRF= 0.19399 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11200 0.00000 0.00000 -0.11200 0.00000 0.00000 0.00000 -0.11200 0.00000 0.00000 -0.11200 0.00000 0.00000 0.00000 0.22400 0.00000 0.00000 0.22400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72454 *10**21 V / m**2 V20 TOT/SRF= -1.49350 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86227 0.00000 0.00000 0.86227 0.00000 0.00000 0.00000 0.86227 0.00000 0.00000 0.86227 0.00000 0.00000 0.00000 -1.72454 0.00000 0.00000 -1.72454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.688 0.000 0.000 -543.688 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.379 0.000 0.000 -156.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274396E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274396E-01 :DEN : DENSITY INTEGRALS = -6269.141780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970536 -3.5970536 -3.5918503 -3.5918503 -3.5870030 :EIG00006: -3.5858685 -3.4738233 -3.4735422 -2.2206768 -2.2205619 :EIG00011: -2.2199675 -2.2199462 -2.2199282 -2.2199282 -2.2198380 :EIG00016: -2.2198380 -2.2189447 -2.2189065 -1.4116233 -1.4116233 :EIG00021: -1.4103980 -1.4100359 -1.4100359 -1.4087550 -0.5270384 :EIG00026: -0.4353713 -0.0143267 0.0532198 0.0977875 0.0977875 :EIG00031: 0.1387814 0.1765737 0.1765737 0.2458902 0.2478408 :EIG00036: 0.2869549 0.3135374 0.3135374 0.3300411 0.4281373 :EIG00041: 0.4752854 0.5163790 0.5163790 0.6301034 0.6611258 :EIG00046: 0.7265468 0.7983366 0.7983366 0.8242903 0.9734790 :EIG00051: 1.0542439 1.1097801 1.1259557 1.1259557 1.1567359 :EIG00056: 1.1567359 1.2010118 1.2391382 1.2898698 1.4046620 :EIG00061: 1.4046620 1.4630308 1.4630308 1.4714169 1.5007563 :EIG00066: 1.5787919 1.5993744 1.6442124 1.6442124 1.7027773 :EIG00071: 1.7306054 1.8856612 1.9289829 1.9375228 1.9375228 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136480 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126225 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212206 2.00000000 :BAN00034: 34 0.182590 0.247156 2.00000000 :BAN00035: 35 0.188245 0.284088 2.00000000 :BAN00036: 36 0.189461 0.286961 2.00000000 :BAN00037: 37 0.238489 0.315339 1.92243217 :BAN00038: 38 0.238489 0.315776 1.89217991 :BAN00039: 39 0.268237 0.406306 0.10466582 :BAN00040: 40 0.268433 0.429882 0.08072209 :BAN00041: 41 0.351688 0.512951 0.00000000 :BAN00042: 42 0.351688 0.516379 0.00000000 :BAN00043: 43 0.515084 0.681182 0.00000000 :BAN00044: 44 0.538916 0.751367 0.00000000 :BAN00045: 45 0.615258 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196423 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727893 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490776 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984981618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468651 Ry :2S 001: 2S -59.416057303 Ry :2PP001: 2P* -51.118331760 Ry :2P 001: 2P -50.200903653 Ry :3S 001: 3S -6.085411144 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.856 0.000 0.000 425.856 :1S 002: 1S -860.325455462 Ry :2S 002: 2S -108.457580296 Ry :2PP002: 2P* -96.814170714 Ry :2P 002: 2P -94.126881241 Ry :3S 002: 3S -13.214176676 Ry :3PP002: 3P* -9.303117541 Ry :3P 002: 3P -8.934056903 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.654 0.000 0.000 58.654 :1S 003: 1S -75.265968512 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839637 0.000000 14883.120958 14888.960596 :RTO002: 2 39.079250 0.000000 34991.585416 35030.664666 :RTO003: 3 50.243602 0.000000 823.004709 873.248311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0003270 for atom 1 spin 1) 0.0001369 :BIG check (qbig,qrms,qtot) 0.109D-03 0.137D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000825 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001482 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9966 Expected 0.0239 Next 0.0218 All 0.9985 :INFO : Bounds 0.537D-01 0.200D+00 0.458D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 0.997 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.537D-01 0.218D-01 :DIRP : |BROYD|= 0.185D-04 |PRATT|= 0.876D-04 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.481D-04 |PRATT|= 0.402D-03 ANGLE= 121.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.832 0.000 0.000 -117.832 partial forces :FOR003: 3.ATOM 97.725 0.000 0.000 -97.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.832 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.725000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30670E+00 :EFG001: EFG = 0.22336 *10**21 V / m**2 V20 TOT/SRF= 0.19344 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11168 0.00000 0.00000 -0.11168 0.00000 0.00000 0.00000 -0.11168 0.00000 0.00000 -0.11168 0.00000 0.00000 0.00000 0.22336 0.00000 0.00000 0.22336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72459 *10**21 V / m**2 V20 TOT/SRF= -1.49354 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86229 0.00000 0.00000 0.86229 0.00000 0.00000 0.00000 0.86229 0.00000 0.00000 0.86229 0.00000 0.00000 0.00000 -1.72459 0.00000 0.00000 -1.72459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.690 0.000 0.000 -543.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.395 0.000 0.000 -156.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274395E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274395E-01 :DEN : DENSITY INTEGRALS = -6269.141784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970532 -3.5970532 -3.5918499 -3.5918499 -3.5870034 :EIG00006: -3.5858689 -3.4738231 -3.4735420 -2.2206771 -2.2205621 :EIG00011: -2.2199678 -2.2199465 -2.2199286 -2.2199286 -2.2198383 :EIG00016: -2.2198383 -2.2189451 -2.2189069 -1.4116231 -1.4116231 :EIG00021: -1.4103978 -1.4100357 -1.4100357 -1.4087547 -0.5270382 :EIG00026: -0.4353712 -0.0143269 0.0532201 0.0977877 0.0977877 :EIG00031: 0.1387819 0.1765739 0.1765739 0.2458902 0.2478406 :EIG00036: 0.2869555 0.3135376 0.3135376 0.3300416 0.4281373 :EIG00041: 0.4752854 0.5163791 0.5163791 0.6301038 0.6611259 :EIG00046: 0.7265470 0.7983365 0.7983365 0.8242903 0.9734790 :EIG00051: 1.0542440 1.1097800 1.1259561 1.1259561 1.1567358 :EIG00056: 1.1567358 1.2010119 1.2391384 1.2898693 1.4046619 :EIG00061: 1.4046619 1.4630311 1.4630311 1.4714171 1.5007567 :EIG00066: 1.5787919 1.5993747 1.6442123 1.6442123 1.7027774 :EIG00071: 1.7306053 1.8856615 1.9289830 1.9375227 1.9375227 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136481 2.00000000 :BAN00031: 31 0.107375 0.179223 2.00000000 :BAN00032: 32 0.126225 0.179223 2.00000000 :BAN00033: 33 0.158850 0.212206 2.00000000 :BAN00034: 34 0.182590 0.247156 2.00000000 :BAN00035: 35 0.188245 0.284088 2.00000000 :BAN00036: 36 0.189461 0.286961 2.00000000 :BAN00037: 37 0.238489 0.315339 1.92243248 :BAN00038: 38 0.238489 0.315776 1.89217975 :BAN00039: 39 0.268237 0.406306 0.10466590 :BAN00040: 40 0.268433 0.429882 0.08072187 :BAN00041: 41 0.351688 0.512951 0.00000000 :BAN00042: 42 0.351688 0.516379 0.00000000 :BAN00043: 43 0.515084 0.681182 0.00000000 :BAN00044: 44 0.538915 0.751367 0.00000000 :BAN00045: 45 0.615258 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.196168 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727925 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490780 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984977449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468156 Ry :2S 001: 2S -59.416057298 Ry :2PP001: 2P* -51.118331702 Ry :2P 001: 2P -50.200903601 Ry :3S 001: 3S -6.085411015 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.856 0.000 0.000 425.856 :1S 002: 1S -860.325455613 Ry :2S 002: 2S -108.457580379 Ry :2PP002: 2P* -96.814170796 Ry :2P 002: 2P -94.126881323 Ry :3S 002: 3S -13.214177035 Ry :3PP002: 3P* -9.303117894 Ry :3P 002: 3P -8.934057259 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.655 0.000 0.000 58.655 :1S 003: 1S -75.265967575 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839634 0.000000 14883.121155 14888.960789 :RTO002: 2 39.079254 0.000000 34991.585207 35030.664461 :RTO003: 3 50.243597 0.000000 823.004700 873.248297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478659 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000681 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0003256 for atom 1 spin 1) 0.0001358 :BIG check (qbig,qrms,qtot) 0.109D-03 0.136D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000826 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001487 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0024 Expected 0.0218 Next 0.0171 All 1.0037 :INFO : Bounds 0.535D-01 0.200D+00 0.584D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.290 RED 1.002 PRED 0.022 NEXT 0.017 :INFO : DMIXM and Projections 0.535D-01 0.171D-01 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.857D-04 ANGLE= 121.2 DEGREES :DIRB : |BROYD|= 0.928D-04 |PRATT|= 0.401D-03 ANGLE= 147.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.834 0.000 0.000 -117.834 partial forces :FOR003: 3.ATOM 97.740 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.834 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.740000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22420 *10**21 V / m**2 V20 TOT/SRF= 0.19417 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11210 0.00000 0.00000 -0.11210 0.00000 0.00000 0.00000 -0.11210 0.00000 0.00000 -0.11210 0.00000 0.00000 0.00000 0.22420 0.00000 0.00000 0.22420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72420 *10**21 V / m**2 V20 TOT/SRF= -1.49320 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86210 0.00000 0.00000 0.86210 0.00000 0.00000 0.00000 0.86210 0.00000 0.00000 0.86210 0.00000 0.00000 0.00000 -1.72420 0.00000 0.00000 -1.72420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51091 *10**21 V / m**2 V20 TOT/SRF= -0.44246 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51091 0.00000 0.00000 -0.51091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.669 0.000 0.000 -543.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.396 0.000 0.000 -156.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274389E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274389E-01 :DEN : DENSITY INTEGRALS = -6269.141771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63654 -0.60170 v5,v5c,v5x 0.03483 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970527 -3.5970527 -3.5918495 -3.5918495 -3.5870050 :EIG00006: -3.5858706 -3.4738228 -3.4735417 -2.2206771 -2.2205621 :EIG00011: -2.2199678 -2.2199464 -2.2199286 -2.2199286 -2.2198384 :EIG00016: -2.2198384 -2.2189452 -2.2189070 -1.4116229 -1.4116229 :EIG00021: -1.4103976 -1.4100355 -1.4100355 -1.4087546 -0.5270387 :EIG00026: -0.4353717 -0.0143274 0.0532200 0.0977870 0.0977870 :EIG00031: 0.1387823 0.1765733 0.1765733 0.2458889 0.2478396 :EIG00036: 0.2869560 0.3135369 0.3135369 0.3300422 0.4281368 :EIG00041: 0.4752850 0.5163785 0.5163785 0.6301036 0.6611251 :EIG00046: 0.7265462 0.7983362 0.7983362 0.8242898 0.9734787 :EIG00051: 1.0542437 1.1097794 1.1259555 1.1259555 1.1567355 :EIG00056: 1.1567355 1.2010115 1.2391379 1.2898689 1.4046614 :EIG00061: 1.4046614 1.4630305 1.4630305 1.4714165 1.5007563 :EIG00066: 1.5787916 1.5993741 1.6442120 1.6442120 1.7027769 :EIG00071: 1.7306048 1.8856611 1.9289825 1.9375223 1.9375223 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083847 0.136480 2.00000000 :BAN00031: 31 0.107375 0.179222 2.00000000 :BAN00032: 32 0.126224 0.179222 2.00000000 :BAN00033: 33 0.158850 0.212206 2.00000000 :BAN00034: 34 0.182590 0.247155 2.00000000 :BAN00035: 35 0.188244 0.284087 2.00000000 :BAN00036: 36 0.189460 0.286962 2.00000000 :BAN00037: 37 0.238488 0.315339 1.92242926 :BAN00038: 38 0.238488 0.315775 1.89217394 :BAN00039: 39 0.268236 0.406305 0.10466120 :BAN00040: 40 0.268432 0.429882 0.08071792 :BAN00041: 41 0.351688 0.512951 0.00000000 :BAN00042: 42 0.351688 0.516379 0.00000000 :BAN00043: 43 0.515084 0.681181 0.00000000 :BAN00044: 44 0.538915 0.751367 0.00000000 :BAN00045: 45 0.615258 0.784063 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195563 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727953 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490778 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984990336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468896 Ry :2S 001: 2S -59.416057642 Ry :2PP001: 2P* -51.118332094 Ry :2P 001: 2P -50.200903988 Ry :3S 001: 3S -6.085411220 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.840 0.000 0.000 425.840 :1S 002: 1S -860.325454875 Ry :2S 002: 2S -108.457580001 Ry :2PP002: 2P* -96.814170362 Ry :2P 002: 2P -94.126880897 Ry :3S 002: 3S -13.214177053 Ry :3PP002: 3P* -9.303117911 Ry :3P 002: 3P -8.934057281 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.656 0.000 0.000 58.656 :1S 003: 1S -75.265967250 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839636 0.000000 14883.121215 14888.960852 :RTO002: 2 39.079249 0.000000 34991.585128 35030.664376 :RTO003: 3 50.243593 0.000000 823.004724 873.248317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0003280 for atom 1 spin 1) 0.0001377 :BIG check (qbig,qrms,qtot) 0.109D-03 0.137D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00414 DISTAN 0.0000835 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001506 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 1.0117 Expected 0.0171 Next 0.0131 All 1.0125 :INFO : Bounds 0.528D-01 0.200D+00 0.763D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 1.012 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.528D-01 0.131D-01 :DIRP : |BROYD|= 0.575D-04 |PRATT|= 0.839D-04 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.401D-03 ANGLE= 149.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.829 0.000 0.000 -117.829 partial forces :FOR003: 3.ATOM 97.740 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.740000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22631 *10**21 V / m**2 V20 TOT/SRF= 0.19599 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11315 0.00000 0.00000 -0.11315 0.00000 0.00000 0.00000 -0.11315 0.00000 0.00000 -0.11315 0.00000 0.00000 0.00000 0.22631 0.00000 0.00000 0.22631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72331 *10**21 V / m**2 V20 TOT/SRF= -1.49243 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86166 0.00000 0.00000 0.86166 0.00000 0.00000 0.00000 0.86166 0.00000 0.00000 0.86166 0.00000 0.00000 0.00000 -1.72331 0.00000 0.00000 -1.72331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51091 *10**21 V / m**2 V20 TOT/SRF= -0.44246 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 -0.51091 0.00000 0.00000 -0.51091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.635 0.000 0.000 -543.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.373 0.000 0.000 -156.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274374E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274374E-01 :DEN : DENSITY INTEGRALS = -6269.141825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970519 -3.5970519 -3.5918486 -3.5918486 -3.5870076 :EIG00006: -3.5858732 -3.4738220 -3.4735408 -2.2206761 -2.2205611 :EIG00011: -2.2199668 -2.2199454 -2.2199278 -2.2199278 -2.2198376 :EIG00016: -2.2198376 -2.2189444 -2.2189062 -1.4116220 -1.4116220 :EIG00021: -1.4103969 -1.4100346 -1.4100346 -1.4087538 -0.5270402 :EIG00026: -0.4353729 -0.0143284 0.0532195 0.0977854 0.0977854 :EIG00031: 0.1387825 0.1765718 0.1765718 0.2458865 0.2478378 :EIG00036: 0.2869567 0.3135355 0.3135355 0.3300432 0.4281362 :EIG00041: 0.4752844 0.5163776 0.5163776 0.6301028 0.6611235 :EIG00046: 0.7265441 0.7983358 0.7983358 0.8242888 0.9734782 :EIG00051: 1.0542431 1.1097786 1.1259538 1.1259538 1.1567352 :EIG00056: 1.1567352 1.2010108 1.2391365 1.2898692 1.4046607 :EIG00061: 1.4046607 1.4630292 1.4630292 1.4714152 1.5007544 :EIG00066: 1.5787914 1.5993723 1.6442119 1.6442119 1.7027759 :EIG00071: 1.7306041 1.8856599 1.9289816 1.9375219 1.9375219 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136479 2.00000000 :BAN00031: 31 0.107374 0.179221 2.00000000 :BAN00032: 32 0.126223 0.179221 2.00000000 :BAN00033: 33 0.158849 0.212206 2.00000000 :BAN00034: 34 0.182589 0.247153 2.00000000 :BAN00035: 35 0.188242 0.284085 2.00000000 :BAN00036: 36 0.189459 0.286963 2.00000000 :BAN00037: 37 0.238486 0.315337 1.92243788 :BAN00038: 38 0.238486 0.315774 1.89218310 :BAN00039: 39 0.268235 0.406304 0.10466851 :BAN00040: 40 0.268431 0.429881 0.08072119 :BAN00041: 41 0.351688 0.512950 0.00000000 :BAN00042: 42 0.351688 0.516378 0.00000000 :BAN00043: 43 0.515083 0.681181 0.00000000 :BAN00044: 44 0.538915 0.751366 0.00000000 :BAN00045: 45 0.615257 0.784061 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.194528 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728019 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490770 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984994082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470471 Ry :2S 001: 2S -59.416057499 Ry :2PP001: 2P* -51.118332142 Ry :2P 001: 2P -50.200904019 Ry :3S 001: 3S -6.085411349 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.812 0.000 0.000 425.812 :1S 002: 1S -860.325451891 Ry :2S 002: 2S -108.457577968 Ry :2PP002: 2P* -96.814168187 Ry :2P 002: 2P -94.126878742 Ry :3S 002: 3S -13.214176021 Ry :3PP002: 3P* -9.303116894 Ry :3P 002: 3P -8.934056283 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.653 0.000 0.000 58.653 :1S 003: 1S -75.265966640 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839650 0.000000 14883.121163 14888.960813 :RTO002: 2 39.079228 0.000000 34991.585154 35030.664382 :RTO003: 3 50.243582 0.000000 823.004776 873.248359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478659 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DIS : CHARGE DISTANCE ( 0.0003395 for atom 1 spin 1) 0.0001442 :BIG check (qbig,qrms,qtot) 0.113D-03 0.142D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000857 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001545 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0257 Expected 0.0131 Next 0.0124 All 1.0257 :INFO : Bounds 0.515D-01 0.200D+00 0.804D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 1.026 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.515D-01 0.124D-01 :DIRP : |BROYD|= 0.477D-05 |PRATT|= 0.823D-04 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.107D-04 |PRATT|= 0.401D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479469 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.823 0.000 0.000 -117.823 partial forces :FOR003: 3.ATOM 97.720 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.823 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.823000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.720000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22608 *10**21 V / m**2 V20 TOT/SRF= 0.19579 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11304 0.00000 0.00000 -0.11304 0.00000 0.00000 0.00000 -0.11304 0.00000 0.00000 -0.11304 0.00000 0.00000 0.00000 0.22608 0.00000 0.00000 0.22608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.72336 *10**21 V / m**2 V20 TOT/SRF= -1.49248 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86168 0.00000 0.00000 0.86168 0.00000 0.00000 0.00000 0.86168 0.00000 0.00000 0.86168 0.00000 0.00000 0.00000 -1.72336 0.00000 0.00000 -1.72336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51091 *10**21 V / m**2 V20 TOT/SRF= -0.44246 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 0.25545 0.00000 0.00000 0.25545 0.00000 0.00000 0.00000 -0.51091 0.00000 0.00000 -0.51091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.643 0.000 0.000 -543.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.371 0.000 0.000 -156.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274371E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274371E-01 :DEN : DENSITY INTEGRALS = -6269.141821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970521 -3.5970521 -3.5918488 -3.5918488 -3.5870077 :EIG00006: -3.5858732 -3.4738219 -3.4735407 -2.2206761 -2.2205611 :EIG00011: -2.2199668 -2.2199454 -2.2199278 -2.2199278 -2.2198376 :EIG00016: -2.2198376 -2.2189444 -2.2189062 -1.4116219 -1.4116219 :EIG00021: -1.4103968 -1.4100345 -1.4100345 -1.4087537 -0.5270403 :EIG00026: -0.4353730 -0.0143285 0.0532193 0.0977852 0.0977852 :EIG00031: 0.1387823 0.1765717 0.1765717 0.2458864 0.2478378 :EIG00036: 0.2869565 0.3135353 0.3135353 0.3300429 0.4281362 :EIG00041: 0.4752843 0.5163774 0.5163774 0.6301026 0.6611235 :EIG00046: 0.7265440 0.7983358 0.7983358 0.8242887 0.9734782 :EIG00051: 1.0542431 1.1097786 1.1259536 1.1259536 1.1567351 :EIG00056: 1.1567351 1.2010107 1.2391363 1.2898693 1.4046607 :EIG00061: 1.4046607 1.4630290 1.4630290 1.4714152 1.5007542 :EIG00066: 1.5787913 1.5993722 1.6442119 1.6442119 1.7027758 :EIG00071: 1.7306041 1.8856598 1.9289815 1.9375218 1.9375218 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136479 2.00000000 :BAN00031: 31 0.107373 0.179221 2.00000000 :BAN00032: 32 0.126223 0.179221 2.00000000 :BAN00033: 33 0.158849 0.212206 2.00000000 :BAN00034: 34 0.182589 0.247153 2.00000000 :BAN00035: 35 0.188242 0.284085 2.00000000 :BAN00036: 36 0.189458 0.286962 2.00000000 :BAN00037: 37 0.238486 0.315337 1.92243822 :BAN00038: 38 0.238486 0.315773 1.89218371 :BAN00039: 39 0.268235 0.406304 0.10466888 :BAN00040: 40 0.268431 0.429881 0.08072149 :BAN00041: 41 0.351687 0.512949 0.00000000 :BAN00042: 42 0.351687 0.516377 0.00000000 :BAN00043: 43 0.515083 0.681181 0.00000000 :BAN00044: 44 0.538915 0.751366 0.00000000 :BAN00045: 45 0.615257 0.784061 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.194577 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.728000 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490771 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984998367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470503 Ry :2S 001: 2S -59.416057561 Ry :2PP001: 2P* -51.118332198 Ry :2P 001: 2P -50.200904076 Ry :3S 001: 3S -6.085411508 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.816 0.000 0.000 425.816 :1S 002: 1S -860.325451863 Ry :2S 002: 2S -108.457577914 Ry :2PP002: 2P* -96.814168138 Ry :2P 002: 2P -94.126878692 Ry :3S 002: 3S -13.214175992 Ry :3PP002: 3P* -9.303116868 Ry :3P 002: 3P -8.934056258 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.652 0.000 0.000 58.652 :1S 003: 1S -75.265966509 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839650 0.000000 14883.121206 14888.960856 :RTO002: 2 39.079228 0.000000 34991.585119 35030.664347 :RTO003: 3 50.243581 0.000000 823.004778 873.248358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479469 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0003395 for atom 1 spin 1) 0.0001443 :BIG check (qbig,qrms,qtot) 0.113D-03 0.142D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00410 DISTAN 0.0000856 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001543 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9988 Expected 0.0124 Next 0.0109 All 0.9988 :INFO : Bounds 0.516D-01 0.200D+00 0.917D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 0.999 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.516D-01 0.109D-01 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.807D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.531D-04 |PRATT|= 0.400D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.827 0.000 0.000 -117.827 partial forces :FOR003: 3.ATOM 97.719 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.827 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.827000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.719000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22475 *10**21 V / m**2 V20 TOT/SRF= 0.19464 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11238 0.00000 0.00000 -0.11238 0.00000 0.00000 0.00000 -0.11238 0.00000 0.00000 -0.11238 0.00000 0.00000 0.00000 0.22475 0.00000 0.00000 0.22475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72368 *10**21 V / m**2 V20 TOT/SRF= -1.49275 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86184 0.00000 0.00000 0.86184 0.00000 0.00000 0.00000 0.86184 0.00000 0.00000 0.86184 0.00000 0.00000 0.00000 -1.72368 0.00000 0.00000 -1.72368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.669 0.000 0.000 -543.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.369 0.000 0.000 -156.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274360E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274360E-01 :DEN : DENSITY INTEGRALS = -6269.141783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56188 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56188 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970528 -3.5970528 -3.5918495 -3.5918495 -3.5870077 :EIG00006: -3.5858732 -3.4738217 -3.4735406 -2.2206765 -2.2205615 :EIG00011: -2.2199672 -2.2199458 -2.2199281 -2.2199281 -2.2198379 :EIG00016: -2.2198379 -2.2189446 -2.2189065 -1.4116218 -1.4116218 :EIG00021: -1.4103966 -1.4100344 -1.4100344 -1.4087535 -0.5270409 :EIG00026: -0.4353735 -0.0143287 0.0532187 0.0977848 0.0977848 :EIG00031: 0.1387815 0.1765712 0.1765712 0.2458862 0.2478376 :EIG00036: 0.2869557 0.3135349 0.3135349 0.3300421 0.4281359 :EIG00041: 0.4752841 0.5163770 0.5163770 0.6301021 0.6611232 :EIG00046: 0.7265437 0.7983355 0.7983355 0.8242883 0.9734781 :EIG00051: 1.0542431 1.1097785 1.1259532 1.1259532 1.1567348 :EIG00056: 1.1567348 1.2010103 1.2391358 1.2898692 1.4046605 :EIG00061: 1.4046605 1.4630286 1.4630286 1.4714154 1.5007536 :EIG00066: 1.5787909 1.5993716 1.6442118 1.6442118 1.7027755 :EIG00071: 1.7306040 1.8856594 1.9289813 1.9375214 1.9375214 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136478 2.00000000 :BAN00031: 31 0.107373 0.179221 2.00000000 :BAN00032: 32 0.126223 0.179221 2.00000000 :BAN00033: 33 0.158848 0.212205 2.00000000 :BAN00034: 34 0.182588 0.247152 2.00000000 :BAN00035: 35 0.188242 0.284085 2.00000000 :BAN00036: 36 0.189458 0.286962 2.00000000 :BAN00037: 37 0.238486 0.315336 1.92243893 :BAN00038: 38 0.238486 0.315773 1.89218523 :BAN00039: 39 0.268234 0.406304 0.10466992 :BAN00040: 40 0.268430 0.429881 0.08072248 :BAN00041: 41 0.351687 0.512949 0.00000000 :BAN00042: 42 0.351687 0.516377 0.00000000 :BAN00043: 43 0.515083 0.681181 0.00000000 :BAN00044: 44 0.538915 0.751366 0.00000000 :BAN00045: 45 0.615257 0.784061 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.194795 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727970 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490775 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985022224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492470156 Ry :2S 001: 2S -59.416057727 Ry :2PP001: 2P* -51.118332296 Ry :2P 001: 2P -50.200904180 Ry :3S 001: 3S -6.085412019 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.831 0.000 0.000 425.831 :1S 002: 1S -860.325452421 Ry :2S 002: 2S -108.457578236 Ry :2PP002: 2P* -96.814168498 Ry :2P 002: 2P -94.126879047 Ry :3S 002: 3S -13.214176292 Ry :3PP002: 3P* -9.303117176 Ry :3P 002: 3P -8.934056572 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.649 0.000 0.000 58.649 :1S 003: 1S -75.265966229 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839650 0.000000 14883.121483 14888.961133 :RTO002: 2 39.079233 0.000000 34991.584887 35030.664120 :RTO003: 3 50.243577 0.000000 823.004781 873.248358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000730 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0003373 for atom 1 spin 1) 0.0001433 :BIG check (qbig,qrms,qtot) 0.112D-03 0.141D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000848 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001534 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9930 Expected 0.0109 Next 0.0098 All 0.9943 :INFO : Bounds 0.519D-01 0.200D+00 0.102D+02 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.993 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.519D-01 0.980D-02 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.790D-04 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.184D-04 |PRATT|= 0.400D-03 ANGLE= 80.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.838 0.000 0.000 -117.838 partial forces :FOR003: 3.ATOM 97.720 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.838 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.720000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30669E+00 :EFG001: EFG = 0.22421 *10**21 V / m**2 V20 TOT/SRF= 0.19418 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11211 0.00000 0.00000 -0.11211 0.00000 0.00000 0.00000 -0.11211 0.00000 0.00000 -0.11211 0.00000 0.00000 0.00000 0.22421 0.00000 0.00000 0.22421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.72378 *10**21 V / m**2 V20 TOT/SRF= -1.49284 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86189 0.00000 0.00000 0.86189 0.00000 0.00000 0.00000 0.86189 0.00000 0.00000 0.86189 0.00000 0.00000 0.00000 -1.72378 0.00000 0.00000 -1.72378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40413E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.666 0.000 0.000 -543.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.373 0.000 0.000 -156.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4179945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274355E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274355E-01 :DEN : DENSITY INTEGRALS = -6269.141759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01849 0.41202 -0.39353 v5,v5c,v5x -1.31606 -0.56187 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970526 -3.5970526 -3.5918493 -3.5918493 -3.5870076 :EIG00006: -3.5858732 -3.4738221 -3.4735410 -2.2206768 -2.2205619 :EIG00011: -2.2199675 -2.2199462 -2.2199284 -2.2199284 -2.2198382 :EIG00016: -2.2198382 -2.2189450 -2.2189068 -1.4116222 -1.4116222 :EIG00021: -1.4103970 -1.4100348 -1.4100348 -1.4087539 -0.5270409 :EIG00026: -0.4353736 -0.0143288 0.0532189 0.0977848 0.0977848 :EIG00031: 0.1387818 0.1765712 0.1765712 0.2458863 0.2478376 :EIG00036: 0.2869559 0.3135350 0.3135350 0.3300424 0.4281358 :EIG00041: 0.4752838 0.5163769 0.5163769 0.6301021 0.6611232 :EIG00046: 0.7265435 0.7983352 0.7983352 0.8242881 0.9734779 :EIG00051: 1.0542430 1.1097783 1.1259532 1.1259532 1.1567345 :EIG00056: 1.1567345 1.2010100 1.2391357 1.2898688 1.4046602 :EIG00061: 1.4046602 1.4630284 1.4630284 1.4714154 1.5007537 :EIG00066: 1.5787906 1.5993715 1.6442116 1.6442116 1.7027753 :EIG00071: 1.7306038 1.8856593 1.9289811 1.9375212 1.9375212 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083846 0.136478 2.00000000 :BAN00031: 31 0.107373 0.179220 2.00000000 :BAN00032: 32 0.126223 0.179220 2.00000000 :BAN00033: 33 0.158848 0.212205 2.00000000 :BAN00034: 34 0.182588 0.247153 2.00000000 :BAN00035: 35 0.188242 0.284085 2.00000000 :BAN00036: 36 0.189458 0.286962 2.00000000 :BAN00037: 37 0.238486 0.315337 1.92243878 :BAN00038: 38 0.238486 0.315773 1.89218491 :BAN00039: 39 0.268234 0.406304 0.10467005 :BAN00040: 40 0.268431 0.429881 0.08072258 :BAN00041: 41 0.351687 0.512949 0.00000000 :BAN00042: 42 0.351687 0.516377 0.00000000 :BAN00043: 43 0.515082 0.681180 0.00000000 :BAN00044: 44 0.538915 0.751365 0.00000000 :BAN00045: 45 0.615257 0.784061 0.00000000 Energy to separate low and high energystates: -0.07262 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3402 1.2593 1.2016 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.194744 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1003 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727958 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490778 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985031746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492469689 Ry :2S 001: 2S -59.416057543 Ry :2PP001: 2P* -51.118332077 Ry :2P 001: 2P -50.200903964 Ry :3S 001: 3S -6.085411854 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 425.829 0.000 0.000 425.829 :1S 002: 1S -860.325453161 Ry :2S 002: 2S -108.457578809 Ry :2PP002: 2P* -96.814169100 Ry :2P 002: 2P -94.126879645 Ry :3S 002: 3S -13.214176636 Ry :3PP002: 3P* -9.303117520 Ry :3P 002: 3P -8.934056913 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.649 0.000 0.000 58.649 :1S 003: 1S -75.265966791 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839647 0.000000 14883.121642 14888.961290 :RTO002: 2 39.079235 0.000000 34991.584753 35030.663987 :RTO003: 3 50.243583 0.000000 823.004785 873.248368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478669 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0003364 for atom 1 spin 1) 0.0001428 :BIG check (qbig,qrms,qtot) 0.112D-03 0.141D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00408 DISTAN 0.0000846 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001535 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9989 Expected 0.0098 Next 0.3158 All 1.0001 :INFO : Bounds 0.519D-01 0.200D+00 0.317D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.432 RED 0.999 PRED 0.010 NEXT 0.316 :INFO : DMIXM and Projections 0.519D-01 0.316D+00 :DIRP : |BROYD|= 0.188D-02 |PRATT|= 0.879D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.631D-02 |PRATT|= 0.402D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5808044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478285 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548035 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.837 0.000 0.000 -117.837 partial forces :FOR003: 3.ATOM 97.724 0.000 0.000 -97.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.837 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.837000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.724000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.14166 *10**21 V / m**2 V20 TOT/SRF= 0.12268 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07083 0.00000 0.00000 -0.07083 0.00000 0.00000 0.00000 -0.07083 0.00000 0.00000 -0.07083 0.00000 0.00000 0.00000 0.14166 0.00000 0.00000 0.14166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.75362 *10**21 V / m**2 V20 TOT/SRF= -1.51868 -0.00947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87681 0.00000 0.00000 0.87681 0.00000 0.00000 0.00000 0.87681 0.00000 0.00000 0.87681 0.00000 0.00000 0.00000 -1.75362 0.00000 0.00000 -1.75362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51180 *10**21 V / m**2 V20 TOT/SRF= -0.44324 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51180 0.00000 0.00000 -0.51180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.423 0.000 0.000 -545.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.601 0.000 0.000 -156.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274459E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274459E-01 :DEN : DENSITY INTEGRALS = -6269.139447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41203 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41203 -0.39358 v5,v5c,v5x -1.31615 -0.56192 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03485 0.63654 -0.60170 v5,v5c,v5x 0.03485 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971075 -3.5971075 -3.5919046 -3.5919046 -3.5869306 :EIG00006: -3.5857962 -3.4738417 -3.4735606 -2.2207014 -2.2205864 :EIG00011: -2.2199928 -2.2199714 -2.2199466 -2.2199466 -2.2198564 :EIG00016: -2.2198564 -2.2189599 -2.2189217 -1.4116433 -1.4116433 :EIG00021: -1.4104118 -1.4100559 -1.4100559 -1.4087687 -0.5270224 :EIG00026: -0.4353586 -0.0143091 0.0532071 0.0978101 0.0978101 :EIG00031: 0.1387401 0.1765921 0.1765921 0.2459464 0.2478840 :EIG00036: 0.2869000 0.3135560 0.3135560 0.3299815 0.4281440 :EIG00041: 0.4752932 0.5163906 0.5163906 0.6300990 0.6611587 :EIG00046: 0.7265858 0.7983394 0.7983394 0.8243019 0.9734887 :EIG00051: 1.0542549 1.1098007 1.1259778 1.1259778 1.1567347 :EIG00056: 1.1567347 1.2010151 1.2391542 1.2898699 1.4046731 :EIG00061: 1.4046731 1.4630483 1.4630483 1.4714520 1.5007757 :EIG00066: 1.5787844 1.5993983 1.6442143 1.6442143 1.7027903 :EIG00071: 1.7306230 1.8856743 1.9289968 1.9375241 1.9375241 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136485 2.00000000 :BAN00031: 31 0.107390 0.179236 2.00000000 :BAN00032: 32 0.126229 0.179236 2.00000000 :BAN00033: 33 0.158855 0.212188 2.00000000 :BAN00034: 34 0.182601 0.247208 2.00000000 :BAN00035: 35 0.188272 0.284133 2.00000000 :BAN00036: 36 0.189486 0.286906 2.00000000 :BAN00037: 37 0.238520 0.315358 1.92237212 :BAN00038: 38 0.238520 0.315794 1.89218858 :BAN00039: 39 0.268257 0.406317 0.10466490 :BAN00040: 40 0.268454 0.429885 0.08077440 :BAN00041: 41 0.351682 0.512962 0.00000000 :BAN00042: 42 0.351682 0.516391 0.00000000 :BAN00043: 43 0.515095 0.681191 0.00000000 :BAN00044: 44 0.538917 0.751379 0.00000000 :BAN00045: 45 0.615265 0.784077 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3399 1.2598 1.2019 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3867 0.0991 6.1463 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.233406 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5476 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.725134 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1281 0.0394 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.491027 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985552980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8412109614 = 26.1232046322 sum_i Sigma_oo(i)*n(i)/2= 81.6013309352 *n/2= 81.6223176828 :EORB -0.70280978667 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492439898 Ry :2S 001: 2S -59.416071484 Ry :2PP001: 2P* -51.118340909 Ry :2P 001: 2P -50.200913244 Ry :3S 001: 3S -6.085426636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.077 0.000 0.000 427.077 :1S 002: 1S -860.325538325 Ry :2S 002: 2S -108.457633726 Ry :2PP002: 2P* -96.814228823 Ry :2P 002: 2P -94.126938721 Ry :3S 002: 3S -13.214199144 Ry :3PP002: 3P* -9.303140019 Ry :3P 002: 3P -8.934079045 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.613 0.000 0.000 58.613 :1S 003: 1S -75.265985124 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839398 0.000000 14883.127715 14888.967113 :RTO002: 2 39.079711 0.000000 34991.580924 35030.660635 :RTO003: 3 50.243804 0.000000 823.003676 873.247479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5808044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478285 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548035 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000648 :DIS : CHARGE DISTANCE ( 0.0001383 for atom 1 spin 1) 0.0000832 :BIG check (qbig,qrms,qtot) 0.461D-04 0.652D-04 0.832D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00445 DISTAN 0.0000674 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000378 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.5894 Expected 0.3158 Next 0.9922 All 0.2883 :INFO : Bounds 0.104D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.589 PRED 0.316 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.122D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.224D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.895274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.346 0.000 0.000 -118.346 partial forces :FOR003: 3.ATOM 97.988 0.000 0.000 -97.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.346 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.346000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.988000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.14274 *10**21 V / m**2 V20 TOT/SRF= 0.12362 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07137 0.00000 0.00000 -0.07137 0.00000 0.00000 0.00000 -0.07137 0.00000 0.00000 -0.07137 0.00000 0.00000 0.00000 0.14274 0.00000 0.00000 0.14274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.75223 *10**21 V / m**2 V20 TOT/SRF= -1.51747 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87611 0.00000 0.00000 0.87611 0.00000 0.00000 0.00000 0.87611 0.00000 0.00000 0.87611 0.00000 0.00000 0.00000 -1.75223 0.00000 0.00000 -1.75223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51187 *10**21 V / m**2 V20 TOT/SRF= -0.44329 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 0.25594 0.00000 0.00000 0.25594 0.00000 0.00000 0.00000 -0.51187 0.00000 0.00000 -0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.245 0.000 0.000 -545.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.648 0.000 0.000 -156.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172485E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274472E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274472E-01 :DEN : DENSITY INTEGRALS = -6269.139481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41202 -0.39357 v5,v5c,v5x -1.31614 -0.56191 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63654 -0.60170 v5,v5c,v5x 0.03484 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971058 -3.5971058 -3.5919028 -3.5919028 -3.5869242 :EIG00006: -3.5857897 -3.4738437 -3.4735626 -2.2207016 -2.2205866 :EIG00011: -2.2199929 -2.2199716 -2.2199472 -2.2199472 -2.2198570 :EIG00016: -2.2198570 -2.2189607 -2.2189225 -1.4116454 -1.4116454 :EIG00021: -1.4104135 -1.4100580 -1.4100580 -1.4087704 -0.5270227 :EIG00026: -0.4353599 -0.0143106 0.0532076 0.0978127 0.0978127 :EIG00031: 0.1387418 0.1765936 0.1765936 0.2459515 0.2478866 :EIG00036: 0.2869017 0.3135588 0.3135588 0.3299827 0.4281416 :EIG00041: 0.4752909 0.5163906 0.5163906 0.6300996 0.6611591 :EIG00046: 0.7265861 0.7983361 0.7983361 0.8243010 0.9734866 :EIG00051: 1.0542526 1.1097978 1.1259783 1.1259783 1.1567319 :EIG00056: 1.1567319 1.2010127 1.2391532 1.2898638 1.4046699 :EIG00061: 1.4046699 1.4630476 1.4630476 1.4714506 1.5007783 :EIG00066: 1.5787817 1.5993996 1.6442110 1.6442110 1.7027888 :EIG00071: 1.7306206 1.8856740 1.9289944 1.9375214 1.9375214 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083848 0.136486 2.00000000 :BAN00031: 31 0.107392 0.179235 2.00000000 :BAN00032: 32 0.126231 0.179235 2.00000000 :BAN00033: 33 0.158856 0.212190 2.00000000 :BAN00034: 34 0.182604 0.247213 2.00000000 :BAN00035: 35 0.188276 0.284135 2.00000000 :BAN00036: 36 0.189489 0.286908 2.00000000 :BAN00037: 37 0.238524 0.315360 1.92236742 :BAN00038: 38 0.238524 0.315797 1.89218588 :BAN00039: 39 0.268262 0.406317 0.10466603 :BAN00040: 40 0.268458 0.429883 0.08077937 :BAN00041: 41 0.351685 0.512962 0.00000000 :BAN00042: 42 0.351685 0.516391 0.00000000 :BAN00043: 43 0.515093 0.681188 0.00000000 :BAN00044: 44 0.538913 0.751377 0.00000000 :BAN00045: 45 0.615264 0.784077 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3391 1.2578 1.2023 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.171055 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745762 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490314 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986072613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492446667 Ry :2S 001: 2S -59.416074438 Ry :2PP001: 2P* -51.118344417 Ry :2P 001: 2P -50.200916702 Ry :3S 001: 3S -6.085423415 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.971 0.000 0.000 426.971 :1S 002: 1S -860.325532685 Ry :2S 002: 2S -108.457630306 Ry :2PP002: 2P* -96.814225019 Ry :2P 002: 2P -94.126934969 Ry :3S 002: 3S -13.214199465 Ry :3PP002: 3P* -9.303140347 Ry :3P 002: 3P -8.934079429 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.624 0.000 0.000 58.624 :1S 003: 1S -75.265985698 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838639 0.000000 14883.128103 14888.966742 :RTO002: 2 39.079389 0.000000 34991.580518 35030.659907 :RTO003: 3 50.243685 0.000000 823.003771 873.247456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0003755 for atom 1 spin 1) 0.0001751 :BIG check (qbig,qrms,qtot) 0.125D-03 0.162D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00438 DISTAN 0.0000923 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001600 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 3.1420 Expected 0.9922 Next 0.2577 All 3.6244 :INFO : Bounds 0.504D-01 0.200D+00 0.388D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 3.142 PRED 0.992 NEXT 0.258 :INFO : DMIXM and Projections 0.504D-01 0.258D+00 :DIRP : |BROYD|= 0.913D-04 |PRATT|= 0.834D-04 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.406D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5807698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896489 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.274 0.000 0.000 -118.274 partial forces :FOR003: 3.ATOM 98.024 0.000 0.000 -98.024 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.274 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.024 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.024000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.14653 *10**21 V / m**2 V20 TOT/SRF= 0.12690 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07327 0.00000 0.00000 -0.07327 0.00000 0.00000 0.00000 -0.07327 0.00000 0.00000 -0.07327 0.00000 0.00000 0.00000 0.14653 0.00000 0.00000 0.14653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10479E+00 :EFG002: EFG = -1.75153 *10**21 V / m**2 V20 TOT/SRF= -1.51687 -0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87576 0.00000 0.00000 0.87576 0.00000 0.00000 0.00000 0.87576 0.00000 0.00000 0.87576 0.00000 0.00000 0.00000 -1.75153 0.00000 0.00000 -1.75153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51181 *10**21 V / m**2 V20 TOT/SRF= -0.44324 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 0.25590 0.00000 0.00000 0.25590 0.00000 0.00000 0.00000 -0.51181 0.00000 0.00000 -0.51181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.213 0.000 0.000 -545.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.614 0.000 0.000 -156.614 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274471E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274471E-01 :DEN : DENSITY INTEGRALS = -6269.139642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41202 -0.56191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41202 -0.39357 v5,v5c,v5x -1.31614 -0.56191 -0.75423 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03484 0.63654 -0.60170 v5,v5c,v5x 0.03484 0.63654 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971026 -3.5971026 -3.5918996 -3.5918996 -3.5869267 :EIG00006: -3.5857923 -3.4738426 -3.4735615 -2.2207011 -2.2205861 :EIG00011: -2.2199924 -2.2199710 -2.2199468 -2.2199468 -2.2198566 :EIG00016: -2.2198566 -2.2189603 -2.2189222 -1.4116442 -1.4116442 :EIG00021: -1.4104128 -1.4100568 -1.4100568 -1.4087697 -0.5270232 :EIG00026: -0.4353601 -0.0143104 0.0532086 0.0978120 0.0978120 :EIG00031: 0.1387441 0.1765931 0.1765931 0.2459492 0.2478853 :EIG00036: 0.2869046 0.3135583 0.3135583 0.3299861 0.4281424 :EIG00041: 0.4752915 0.5163908 0.5163908 0.6301001 0.6611582 :EIG00046: 0.7265845 0.7983373 0.7983373 0.8243011 0.9734871 :EIG00051: 1.0542529 1.1097980 1.1259775 1.1259775 1.1567331 :EIG00056: 1.1567331 1.2010137 1.2391530 1.2898661 1.4046708 :EIG00061: 1.4046708 1.4630473 1.4630473 1.4714496 1.5007771 :EIG00066: 1.5787835 1.5993985 1.6442122 1.6442122 1.7027890 :EIG00071: 1.7306208 1.8856738 1.9289948 1.9375226 1.9375226 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083849 0.136486 2.00000000 :BAN00031: 31 0.107391 0.179235 2.00000000 :BAN00032: 32 0.126231 0.179235 2.00000000 :BAN00033: 33 0.158856 0.212192 2.00000000 :BAN00034: 34 0.182604 0.247211 2.00000000 :BAN00035: 35 0.188275 0.284134 2.00000000 :BAN00036: 36 0.189489 0.286911 2.00000000 :BAN00037: 37 0.238523 0.315360 1.92237515 :BAN00038: 38 0.238523 0.315797 1.89219202 :BAN00039: 39 0.268261 0.406318 0.10467130 :BAN00040: 40 0.268457 0.429884 0.08078035 :BAN00041: 41 0.351686 0.512963 0.00000000 :BAN00042: 42 0.351686 0.516391 0.00000000 :BAN00043: 43 0.515093 0.681189 0.00000000 :BAN00044: 44 0.538914 0.751377 0.00000000 :BAN00045: 45 0.615265 0.784077 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3391 1.2577 1.2023 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0992 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.169373 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.745866 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490292 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986030980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492442426 Ry :2S 001: 2S -59.416069856 Ry :2PP001: 2P* -51.118339823 Ry :2P 001: 2P -50.200912110 Ry :3S 001: 3S -6.085421884 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.946 0.000 0.000 426.946 :1S 002: 1S -860.325531462 Ry :2S 002: 2S -108.457629722 Ry :2PP002: 2P* -96.814224341 Ry :2P 002: 2P -94.126934303 Ry :3S 002: 3S -13.214198999 Ry :3PP002: 3P* -9.303139874 Ry :3P 002: 3P -8.934078949 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.622 0.000 0.000 58.622 :1S 003: 1S -75.265985571 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838659 0.000000 14883.127385 14888.966044 :RTO002: 2 39.079384 0.000000 34991.581104 35030.660488 :RTO003: 3 50.243677 0.000000 823.003781 873.247458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476960 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5807698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0003714 for atom 1 spin 1) 0.0001733 :BIG check (qbig,qrms,qtot) 0.124D-03 0.160D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00441 DISTAN 0.0000906 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001553 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.9764 Expected 0.2577 Next 0.1574 All 0.9714 :INFO : Bounds 0.519D-01 0.200D+00 0.635D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.963 RED 0.976 PRED 0.258 NEXT 0.157 :INFO : DMIXM and Projections 0.519D-01 0.157D+00 :DIRP : |BROYD|= 0.705D-03 |PRATT|= 0.841D-04 ANGLE= 82.7 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.406D-03 ANGLE= 123.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896489 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.267 0.000 0.000 -118.267 partial forces :FOR003: 3.ATOM 97.992 0.000 0.000 -97.992 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.267 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.992 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.992000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.14864 *10**21 V / m**2 V20 TOT/SRF= 0.12872 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07432 0.00000 0.00000 -0.07432 0.00000 0.00000 0.00000 -0.07432 0.00000 0.00000 -0.07432 0.00000 0.00000 0.00000 0.14864 0.00000 0.00000 0.14864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10478E+00 :EFG002: EFG = -1.74310 *10**21 V / m**2 V20 TOT/SRF= -1.50957 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 0.87155 0.00000 0.00000 0.87155 0.00000 0.00000 0.00000 -1.74310 0.00000 0.00000 -1.74310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51205 *10**21 V / m**2 V20 TOT/SRF= -0.44345 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 -0.51205 0.00000 0.00000 -0.51205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.693 0.000 0.000 -544.693 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.883 0.000 0.000 -156.883 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274440E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274440E-01 :DEN : DENSITY INTEGRALS = -6269.138676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41199 -0.39357 v5,v5c,v5x -1.31609 -0.56187 -0.75422 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971163 -3.5971163 -3.5919135 -3.5919135 -3.5869466 :EIG00006: -3.5858121 -3.4738427 -3.4735616 -2.2206935 -2.2205786 :EIG00011: -2.2199848 -2.2199635 -2.2199421 -2.2199421 -2.2198519 :EIG00016: -2.2198519 -2.2189564 -2.2189182 -1.4116448 -1.4116448 :EIG00021: -1.4104118 -1.4100573 -1.4100573 -1.4087686 -0.5270281 :EIG00026: -0.4353666 -0.0143242 0.0532009 0.0978033 0.0978033 :EIG00031: 0.1387345 0.1765854 0.1765854 0.2459382 0.2478704 :EIG00036: 0.2868956 0.3135476 0.3135476 0.3299727 0.4281282 :EIG00041: 0.4752811 0.5163787 0.5163787 0.6300949 0.6611491 :EIG00046: 0.7265798 0.7983212 0.7983212 0.8242918 0.9734759 :EIG00051: 1.0542429 1.1097841 1.1259729 1.1259729 1.1567192 :EIG00056: 1.1567192 1.2010010 1.2391461 1.2898413 1.4046533 :EIG00061: 1.4046533 1.4630395 1.4630395 1.4714426 1.5007785 :EIG00066: 1.5787657 1.5993968 1.6441978 1.6441978 1.7027786 :EIG00071: 1.7306079 1.8856692 1.9289826 1.9375083 1.9375083 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136479 2.00000000 :BAN00031: 31 0.107383 0.179224 2.00000000 :BAN00032: 32 0.126223 0.179224 2.00000000 :BAN00033: 33 0.158849 0.212181 2.00000000 :BAN00034: 34 0.182594 0.247200 2.00000000 :BAN00035: 35 0.188267 0.284120 2.00000000 :BAN00036: 36 0.189478 0.286902 2.00000000 :BAN00037: 37 0.238510 0.315350 1.92237329 :BAN00038: 38 0.238510 0.315786 1.89218697 :BAN00039: 39 0.268247 0.406305 0.10466596 :BAN00040: 40 0.268444 0.429870 0.08077182 :BAN00041: 41 0.351671 0.512950 0.00000000 :BAN00042: 42 0.351671 0.516379 0.00000000 :BAN00043: 43 0.515083 0.681176 0.00000000 :BAN00044: 44 0.538898 0.751369 0.00000000 :BAN00045: 45 0.615250 0.784070 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3391 1.2577 1.2023 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.167355 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746199 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490396 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986369217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492515905 Ry :2S 001: 2S -59.416123930 Ry :2PP001: 2P* -51.118396791 Ry :2P 001: 2P -50.200968817 Ry :3S 001: 3S -6.085438749 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.590 0.000 0.000 426.590 :1S 002: 1S -860.325500800 Ry :2S 002: 2S -108.457607826 Ry :2PP002: 2P* -96.814200968 Ry :2P 002: 2P -94.126911137 Ry :3S 002: 3S -13.214192404 Ry :3PP002: 3P* -9.303133348 Ry :3P 002: 3P -8.934072683 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.662 0.000 0.000 58.662 :1S 003: 1S -75.265975353 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838584 0.000000 14883.132172 14888.970756 :RTO002: 2 39.079166 0.000000 34991.576625 35030.655790 :RTO003: 3 50.243630 0.000000 823.004243 873.247874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0003692 for atom 1 spin 1) 0.0001942 :BIG check (qbig,qrms,qtot) 0.123D-03 0.167D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00395 DISTAN 0.0000943 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001832 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 1.1124 Expected 0.1574 Next 0.1386 All 1.1735 :INFO : Bounds 0.442D-01 0.200D+00 0.722D+00 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 1.112 PRED 0.157 NEXT 0.139 :INFO : DMIXM and Projections 0.442D-01 0.139D+00 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.749D-04 ANGLE= 123.9 DEGREES :DIRB : |BROYD|= 0.638D-04 |PRATT|= 0.406D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.103 0.000 0.000 -118.103 partial forces :FOR003: 3.ATOM 98.221 0.000 0.000 -98.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.103 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.221000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.14908 *10**21 V / m**2 V20 TOT/SRF= 0.12911 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07454 0.00000 0.00000 -0.07454 0.00000 0.00000 0.00000 -0.07454 0.00000 0.00000 -0.07454 0.00000 0.00000 0.00000 0.14908 0.00000 0.00000 0.14908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10478E+00 :EFG002: EFG = -1.74302 *10**21 V / m**2 V20 TOT/SRF= -1.50950 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 0.87151 0.00000 0.00000 0.87151 0.00000 0.00000 0.00000 -1.74302 0.00000 0.00000 -1.74302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51204 *10**21 V / m**2 V20 TOT/SRF= -0.44344 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 -0.51204 0.00000 0.00000 -0.51204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.751 0.000 0.000 -544.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.870 0.000 0.000 -156.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274435E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274435E-01 :DEN : DENSITY INTEGRALS = -6269.138534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41199 -0.39357 v5,v5c,v5x -1.31609 -0.56187 -0.75422 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971187 -3.5971187 -3.5919158 -3.5919158 -3.5869518 :EIG00006: -3.5858174 -3.4738414 -3.4735603 -2.2206937 -2.2205787 :EIG00011: -2.2199850 -2.2199636 -2.2199423 -2.2199423 -2.2198520 :EIG00016: -2.2198520 -2.2189565 -2.2189183 -1.4116435 -1.4116435 :EIG00021: -1.4104106 -1.4100560 -1.4100560 -1.4087674 -0.5270287 :EIG00026: -0.4353667 -0.0143244 0.0531998 0.0978008 0.0978008 :EIG00031: 0.1387324 0.1765836 0.1765836 0.2459344 0.2478678 :EIG00036: 0.2868936 0.3135450 0.3135450 0.3299707 0.4281284 :EIG00041: 0.4752816 0.5163775 0.5163775 0.6300941 0.6611481 :EIG00046: 0.7265793 0.7983219 0.7983219 0.8242916 0.9734763 :EIG00051: 1.0542435 1.1097846 1.1259720 1.1259720 1.1567198 :EIG00056: 1.1567198 1.2010014 1.2391460 1.2898431 1.4046539 :EIG00061: 1.4046539 1.4630394 1.4630394 1.4714428 1.5007769 :EIG00066: 1.5787659 1.5993959 1.6441988 1.6441988 1.7027788 :EIG00071: 1.7306084 1.8856690 1.9289830 1.9375089 1.9375089 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136479 2.00000000 :BAN00031: 31 0.107381 0.179224 2.00000000 :BAN00032: 32 0.126221 0.179224 2.00000000 :BAN00033: 33 0.158847 0.212178 2.00000000 :BAN00034: 34 0.182592 0.247196 2.00000000 :BAN00035: 35 0.188264 0.284118 2.00000000 :BAN00036: 36 0.189474 0.286900 2.00000000 :BAN00037: 37 0.238507 0.315347 1.92237651 :BAN00038: 38 0.238507 0.315784 1.89218928 :BAN00039: 39 0.268244 0.406304 0.10466548 :BAN00040: 40 0.268440 0.429870 0.08076873 :BAN00041: 41 0.351669 0.512949 0.00000000 :BAN00042: 42 0.351669 0.516378 0.00000000 :BAN00043: 43 0.515083 0.681177 0.00000000 :BAN00044: 44 0.538899 0.751369 0.00000000 :BAN00045: 45 0.615250 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3391 1.2577 1.2023 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1468 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.166427 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746225 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490380 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986439919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492516975 Ry :2S 001: 2S -59.416125972 Ry :2PP001: 2P* -51.118398695 Ry :2P 001: 2P -50.200970734 Ry :3S 001: 3S -6.085442048 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.621 0.000 0.000 426.621 :1S 002: 1S -860.325502527 Ry :2S 002: 2S -108.457609096 Ry :2PP002: 2P* -96.814202325 Ry :2P 002: 2P -94.126912482 Ry :3S 002: 3S -13.214192588 Ry :3PP002: 3P* -9.303133525 Ry :3P 002: 3P -8.934072840 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.659 0.000 0.000 58.659 :1S 003: 1S -75.265974534 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838602 0.000000 14883.132115 14888.970718 :RTO002: 2 39.079155 0.000000 34991.576683 35030.655837 :RTO003: 3 50.243612 0.000000 823.004230 873.247843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5770853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001807 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0003888 for atom 1 spin 1) 0.0002039 :BIG check (qbig,qrms,qtot) 0.130D-03 0.176D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000954 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001863 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 1.0139 Expected 0.1386 Next 0.1284 All 1.0166 :INFO : Bounds 0.435D-01 0.200D+00 0.779D+00 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 1.014 PRED 0.139 NEXT 0.128 :INFO : DMIXM and Projections 0.435D-01 0.128D+00 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.748D-04 ANGLE= 15.4 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.406D-03 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896493 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.130 0.000 0.000 -118.130 partial forces :FOR003: 3.ATOM 98.211 0.000 0.000 -98.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.130 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.211000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.14931 *10**21 V / m**2 V20 TOT/SRF= 0.12931 -0.01909 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07466 0.00000 0.00000 -0.07466 0.00000 0.00000 0.00000 -0.07466 0.00000 0.00000 -0.07466 0.00000 0.00000 0.00000 0.14931 0.00000 0.00000 0.14931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10478E+00 :EFG002: EFG = -1.74316 *10**21 V / m**2 V20 TOT/SRF= -1.50962 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87158 0.00000 0.00000 0.87158 0.00000 0.00000 0.00000 0.87158 0.00000 0.00000 0.87158 0.00000 0.00000 0.00000 -1.74316 0.00000 0.00000 -1.74316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51203 *10**21 V / m**2 V20 TOT/SRF= -0.44343 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 0.25602 0.00000 0.00000 0.25602 0.00000 0.00000 0.00000 -0.51203 0.00000 0.00000 -0.51203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.624 0.000 0.000 -544.624 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.884 0.000 0.000 -156.884 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274450E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274450E-01 :DEN : DENSITY INTEGRALS = -6269.138784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41198 -0.39357 v5,v5c,v5x -1.31609 -0.56187 -0.75422 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60170 v5,v5c,v5x 0.03482 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971151 -3.5971151 -3.5919122 -3.5919122 -3.5869416 :EIG00006: -3.5858072 -3.4738435 -3.4735624 -2.2206933 -2.2205784 :EIG00011: -2.2199846 -2.2199632 -2.2199420 -2.2199420 -2.2198517 :EIG00016: -2.2198517 -2.2189562 -2.2189180 -1.4116457 -1.4116457 :EIG00021: -1.4104127 -1.4100582 -1.4100582 -1.4087695 -0.5270278 :EIG00026: -0.4353666 -0.0143239 0.0532014 0.0978054 0.0978054 :EIG00031: 0.1387357 0.1765869 0.1765869 0.2459415 0.2478728 :EIG00036: 0.2868964 0.3135499 0.3135499 0.3299738 0.4281280 :EIG00041: 0.4752808 0.5163797 0.5163797 0.6300953 0.6611499 :EIG00046: 0.7265803 0.7983207 0.7983207 0.8242921 0.9734756 :EIG00051: 1.0542422 1.1097835 1.1259735 1.1259735 1.1567190 :EIG00056: 1.1567190 1.2010009 1.2391463 1.2898403 1.4046531 :EIG00061: 1.4046531 1.4630398 1.4630398 1.4714422 1.5007797 :EIG00066: 1.5787658 1.5993977 1.6441972 1.6441972 1.7027785 :EIG00071: 1.7306074 1.8856692 1.9289824 1.9375082 1.9375082 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083842 0.136480 2.00000000 :BAN00031: 31 0.107385 0.179224 2.00000000 :BAN00032: 32 0.126225 0.179224 2.00000000 :BAN00033: 33 0.158850 0.212183 2.00000000 :BAN00034: 34 0.182597 0.247203 2.00000000 :BAN00035: 35 0.188269 0.284122 2.00000000 :BAN00036: 36 0.189480 0.286902 2.00000000 :BAN00037: 37 0.238513 0.315352 1.92237081 :BAN00038: 38 0.238513 0.315789 1.89218594 :BAN00039: 39 0.268251 0.406306 0.10466740 :BAN00040: 40 0.268447 0.429870 0.08077585 :BAN00041: 41 0.351673 0.512951 0.00000000 :BAN00042: 42 0.351673 0.516380 0.00000000 :BAN00043: 43 0.515082 0.681175 0.00000000 :BAN00044: 44 0.538898 0.751369 0.00000000 :BAN00045: 45 0.615251 0.784071 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3391 1.2577 1.2023 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0991 6.1467 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.168551 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0741 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6121 0.1004 0.0545 0.2119 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746224 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1145 0.1281 0.0393 0.1524 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490398 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986311713 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492517040 Ry :2S 001: 2S -59.416123343 Ry :2PP001: 2P* -51.118396442 Ry :2P 001: 2P -50.200968446 Ry :3S 001: 3S -6.085436251 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.552 0.000 0.000 426.552 :1S 002: 1S -860.325498121 Ry :2S 002: 2S -108.457606019 Ry :2PP002: 2P* -96.814199005 Ry :2P 002: 2P -94.126909194 Ry :3S 002: 3S -13.214192146 Ry :3PP002: 3P* -9.303133096 Ry :3P 002: 3P -8.934072453 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.664 0.000 0.000 58.664 :1S 003: 1S -75.265975895 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838569 0.000000 14883.131895 14888.970463 :RTO002: 2 39.079181 0.000000 34991.576868 35030.656049 :RTO003: 3 50.243643 0.000000 823.004259 873.247902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5771326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0003535 for atom 1 spin 1) 0.0001858 :BIG check (qbig,qrms,qtot) 0.118D-03 0.160D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00396 DISTAN 0.0000916 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0001775 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.9569 Expected 0.1284 Next 0.1091 All 0.9534 :INFO : Bounds 0.456D-01 0.200D+00 0.917D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 0.957 PRED 0.128 NEXT 0.109 :INFO : DMIXM and Projections 0.456D-01 0.109D+00 :DIRP : |BROYD|= 0.688D-03 |PRATT|= 0.756D-04 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.406D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548331 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.072 0.000 0.000 -118.072 partial forces :FOR003: 3.ATOM 98.220 0.000 0.000 -98.220 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.072 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.220 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.072000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.220000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30678E+00 :EFG001: EFG = 0.15839 *10**21 V / m**2 V20 TOT/SRF= 0.13717 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07920 0.00000 0.00000 -0.07920 0.00000 0.00000 0.00000 -0.07920 0.00000 0.00000 -0.07920 0.00000 0.00000 0.00000 0.15839 0.00000 0.00000 0.15839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74596 *10**21 V / m**2 V20 TOT/SRF= -1.51204 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87298 0.00000 0.00000 0.87298 0.00000 0.00000 0.00000 0.87298 0.00000 0.00000 0.87298 0.00000 0.00000 0.00000 -1.74596 0.00000 0.00000 -1.74596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51177 *10**21 V / m**2 V20 TOT/SRF= -0.44321 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 0.25589 0.00000 0.00000 0.25589 0.00000 0.00000 0.00000 -0.51177 0.00000 0.00000 -0.51177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.027 0.000 0.000 -544.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.791 0.000 0.000 -156.791 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :DEN : DENSITY INTEGRALS = -6269.139634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01842 0.41197 -0.39354 v5,v5c,v5x -1.31608 -0.56189 -0.75420 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60170 v5,v5c,v5x 0.03483 0.63652 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971092 -3.5971092 -3.5919063 -3.5919063 -3.5868846 :EIG00006: -3.5857501 -3.4738504 -3.4735692 -2.2206946 -2.2205797 :EIG00011: -2.2199858 -2.2199644 -2.2199427 -2.2199427 -2.2198525 :EIG00016: -2.2198525 -2.2189573 -2.2189191 -1.4116518 -1.4116518 :EIG00021: -1.4104202 -1.4100644 -1.4100644 -1.4087771 -0.5270250 :EIG00026: -0.4353670 -0.0143197 0.0532022 0.0978272 0.0978272 :EIG00031: 0.1387418 0.1766019 0.1766019 0.2459767 0.2478997 :EIG00036: 0.2868953 0.3135736 0.3135736 0.3299776 0.4281265 :EIG00041: 0.4752800 0.5163916 0.5163916 0.6300960 0.6611599 :EIG00046: 0.7265865 0.7983197 0.7983197 0.8242974 0.9734749 :EIG00051: 1.0542349 1.1097796 1.1259793 1.1259793 1.1567199 :EIG00056: 1.1567199 1.2010024 1.2391505 1.2898365 1.4046549 :EIG00061: 1.4046549 1.4630448 1.4630448 1.4714385 1.5007908 :EIG00066: 1.5787699 1.5994088 1.6441943 1.6441943 1.7027796 :EIG00071: 1.7306043 1.8856702 1.9289833 1.9375097 1.9375097 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083844 0.136483 2.00000000 :BAN00031: 31 0.107402 0.179224 2.00000000 :BAN00032: 32 0.126240 0.179224 2.00000000 :BAN00033: 33 0.158859 0.212198 2.00000000 :BAN00034: 34 0.182618 0.247238 2.00000000 :BAN00035: 35 0.188293 0.284146 2.00000000 :BAN00036: 36 0.189506 0.286901 2.00000000 :BAN00037: 37 0.238541 0.315375 1.92233514 :BAN00038: 38 0.238541 0.315812 1.89216929 :BAN00039: 39 0.268285 0.406316 0.10467578 :BAN00040: 40 0.268481 0.429870 0.08081979 :BAN00041: 41 0.351690 0.512963 0.00000000 :BAN00042: 42 0.351690 0.516392 0.00000000 :BAN00043: 43 0.515081 0.681173 0.00000000 :BAN00044: 44 0.538896 0.751371 0.00000000 :BAN00045: 45 0.615259 0.784076 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3390 1.2579 1.2024 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.184883 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746532 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490380 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985814697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492529899 Ry :2S 001: 2S -59.416118639 Ry :2PP001: 2P* -51.118394156 Ry :2P 001: 2P -50.200965938 Ry :3S 001: 3S -6.085413354 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.242 0.000 0.000 426.242 :1S 002: 1S -860.325475273 Ry :2S 002: 2S -108.457591925 Ry :2PP002: 2P* -96.814183329 Ry :2P 002: 2P -94.126893724 Ry :3S 002: 3S -13.214192688 Ry :3PP002: 3P* -9.303133669 Ry :3P 002: 3P -8.934073219 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.682 0.000 0.000 58.682 :1S 003: 1S -75.265981471 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838439 0.000000 14883.126952 14888.965391 :RTO002: 2 39.079426 0.000000 34991.581347 35030.660772 :RTO003: 3 50.243761 0.000000 823.004346 873.248107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548331 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0002162 for atom 1 spin 1) 0.0001061 :BIG check (qbig,qrms,qtot) 0.721D-04 0.946D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000553 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001028 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.5912 Expected 0.1091 Next 0.1809 All 0.5797 :INFO : Bounds 0.787D-01 0.200D+00 0.553D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.591 PRED 0.109 NEXT 0.181 :INFO : DMIXM and Projections 0.787D-01 0.181D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.788D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.544D-03 |PRATT|= 0.406D-03 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478426 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.785 0.000 0.000 -117.785 partial forces :FOR003: 3.ATOM 98.109 0.000 0.000 -98.109 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.785 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.109 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.109000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.16080 *10**21 V / m**2 V20 TOT/SRF= 0.13926 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08040 0.00000 0.00000 -0.08040 0.00000 0.00000 0.00000 -0.08040 0.00000 0.00000 -0.08040 0.00000 0.00000 0.00000 0.16080 0.00000 0.00000 0.16080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10477E+00 :EFG002: EFG = -1.74635 *10**21 V / m**2 V20 TOT/SRF= -1.51238 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87318 0.00000 0.00000 0.87318 0.00000 0.00000 0.00000 0.87318 0.00000 0.00000 0.87318 0.00000 0.00000 0.00000 -1.74635 0.00000 0.00000 -1.74635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51174 *10**21 V / m**2 V20 TOT/SRF= -0.44318 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51174 0.00000 0.00000 -0.51174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.049 0.000 0.000 -544.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.750 0.000 0.000 -156.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902508E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274626E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274626E-01 :DEN : DENSITY INTEGRALS = -6269.139386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01843 0.41197 -0.39354 v5,v5c,v5x -1.31609 -0.56190 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971125 -3.5971125 -3.5919096 -3.5919096 -3.5868773 :EIG00006: -3.5857428 -3.4738493 -3.4735681 -2.2206988 -2.2205838 :EIG00011: -2.2199900 -2.2199686 -2.2199468 -2.2199468 -2.2198565 :EIG00016: -2.2198565 -2.2189613 -2.2189231 -1.4116506 -1.4116506 :EIG00021: -1.4104193 -1.4100632 -1.4100632 -1.4087762 -0.5270274 :EIG00026: -0.4353693 -0.0143202 0.0531986 0.0978276 0.0978276 :EIG00031: 0.1387378 0.1766013 0.1766013 0.2459800 0.2479028 :EIG00036: 0.2868902 0.3135745 0.3135745 0.3299735 0.4281251 :EIG00041: 0.4752798 0.5163919 0.5163919 0.6300935 0.6611605 :EIG00046: 0.7265868 0.7983195 0.7983195 0.8242971 0.9734754 :EIG00051: 1.0542335 1.1097788 1.1259775 1.1259775 1.1567199 :EIG00056: 1.1567199 1.2010022 1.2391500 1.2898375 1.4046553 :EIG00061: 1.4046553 1.4630448 1.4630448 1.4714381 1.5007896 :EIG00066: 1.5787700 1.5994093 1.6441947 1.6441947 1.7027796 :EIG00071: 1.7306035 1.8856692 1.9289830 1.9375096 1.9375096 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083841 0.136481 2.00000000 :BAN00031: 31 0.107401 0.179222 2.00000000 :BAN00032: 32 0.126238 0.179222 2.00000000 :BAN00033: 33 0.158857 0.212197 2.00000000 :BAN00034: 34 0.182618 0.247241 2.00000000 :BAN00035: 35 0.188293 0.284149 2.00000000 :BAN00036: 36 0.189507 0.286896 2.00000000 :BAN00037: 37 0.238543 0.315376 1.92232974 :BAN00038: 38 0.238543 0.315813 1.89216866 :BAN00039: 39 0.268287 0.406316 0.10467511 :BAN00040: 40 0.268483 0.429868 0.08082649 :BAN00041: 41 0.351690 0.512963 0.00000000 :BAN00042: 42 0.351690 0.516392 0.00000000 :BAN00043: 43 0.515081 0.681174 0.00000000 :BAN00044: 44 0.538897 0.751370 0.00000000 :BAN00045: 45 0.615260 0.784075 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4505 6.2158 0.0277 2.1324 4.3182 0.0000 1.3390 1.2579 1.2024 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0992 6.1466 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.188169 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746635 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490362 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985902587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492532759 Ry :2S 001: 2S -59.416119484 Ry :2PP001: 2P* -51.118395260 Ry :2P 001: 2P -50.200967018 Ry :3S 001: 3S -6.085413054 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.256 0.000 0.000 426.256 :1S 002: 1S -860.325477930 Ry :2S 002: 2S -108.457595613 Ry :2PP002: 2P* -96.814186850 Ry :2P 002: 2P -94.126897266 Ry :3S 002: 3S -13.214196850 Ry :3PP002: 3P* -9.303137807 Ry :3P 002: 3P -8.934077345 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.683 0.000 0.000 58.683 :1S 003: 1S -75.265980871 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838441 0.000000 14883.126003 14888.964444 :RTO002: 2 39.079498 0.000000 34991.582205 35030.661704 :RTO003: 3 50.243751 0.000000 823.004386 873.248137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478426 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0002037 for atom 1 spin 1) 0.0000975 :BIG check (qbig,qrms,qtot) 0.679D-04 0.883D-04 0.975D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000485 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000904 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.8781 Expected 0.1809 Next 0.1327 All 0.8794 :INFO : Bounds 0.895D-01 0.200D+00 0.754D+00 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 0.878 PRED 0.181 NEXT 0.133 :INFO : DMIXM and Projections 0.895D-01 0.133D+00 :DIRP : |BROYD|= 0.293D-03 |PRATT|= 0.786D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.406D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5805387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.793 0.000 0.000 -117.793 partial forces :FOR003: 3.ATOM 98.067 0.000 0.000 -98.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.793 partial forces :FCA003: 3.ATOM 0.000 0.000 -98.067 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -98.067000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.16818 *10**21 V / m**2 V20 TOT/SRF= 0.14565 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08409 0.00000 0.00000 -0.08409 0.00000 0.00000 0.00000 -0.08409 0.00000 0.00000 -0.08409 0.00000 0.00000 0.00000 0.16818 0.00000 0.00000 0.16818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.74650 *10**21 V / m**2 V20 TOT/SRF= -1.51252 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87325 0.00000 0.00000 0.87325 0.00000 0.00000 0.00000 0.87325 0.00000 0.00000 0.87325 0.00000 0.00000 0.00000 -1.74650 0.00000 0.00000 -1.74650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51171 *10**21 V / m**2 V20 TOT/SRF= -0.44316 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 0.25586 0.00000 0.00000 0.25586 0.00000 0.00000 0.00000 -0.51171 0.00000 0.00000 -0.51171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.201 0.000 0.000 -544.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.646 0.000 0.000 -156.646 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274707E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274707E-01 :DEN : DENSITY INTEGRALS = -6269.138682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01844 0.41197 -0.39353 v5,v5c,v5x -1.31610 -0.56192 -0.75418 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63652 -0.60169 v5,v5c,v5x 0.03482 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971153 -3.5971153 -3.5919123 -3.5919123 -3.5868549 :EIG00006: -3.5857203 -3.4738464 -3.4735653 -2.2207153 -2.2206003 :EIG00011: -2.2200064 -2.2199850 -2.2199629 -2.2199629 -2.2198727 :EIG00016: -2.2198727 -2.2189775 -2.2189393 -1.4116477 -1.4116477 :EIG00021: -1.4104170 -1.4100602 -1.4100602 -1.4087739 -0.5270370 :EIG00026: -0.4353781 -0.0143232 0.0531891 0.0978287 0.0978287 :EIG00031: 0.1387298 0.1765986 0.1765986 0.2459907 0.2479125 :EIG00036: 0.2868817 0.3135775 0.3135775 0.3299672 0.4281206 :EIG00041: 0.4752779 0.5163926 0.5163926 0.6300873 0.6611614 :EIG00046: 0.7265859 0.7983175 0.7983175 0.8242944 0.9734771 :EIG00051: 1.0542293 1.1097757 1.1259700 1.1259700 1.1567188 :EIG00056: 1.1567188 1.2010005 1.2391460 1.2898388 1.4046552 :EIG00061: 1.4046552 1.4630431 1.4630431 1.4714367 1.5007840 :EIG00066: 1.5787696 1.5994083 1.6441952 1.6441952 1.7027793 :EIG00071: 1.7306002 1.8856650 1.9289799 1.9375075 1.9375075 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083832 0.136475 2.00000000 :BAN00031: 31 0.107400 0.179214 2.00000000 :BAN00032: 32 0.126235 0.179214 2.00000000 :BAN00033: 33 0.158852 0.212195 2.00000000 :BAN00034: 34 0.182619 0.247252 2.00000000 :BAN00035: 35 0.188294 0.284156 2.00000000 :BAN00036: 36 0.189511 0.286888 2.00000000 :BAN00037: 37 0.238550 0.315379 1.92231908 :BAN00038: 38 0.238550 0.315815 1.89217071 :BAN00039: 39 0.268296 0.406316 0.10467501 :BAN00040: 40 0.268492 0.429864 0.08084644 :BAN00041: 41 0.351691 0.512964 0.00000000 :BAN00042: 42 0.351691 0.516393 0.00000000 :BAN00043: 43 0.515077 0.681175 0.00000000 :BAN00044: 44 0.538899 0.751365 0.00000000 :BAN00045: 45 0.615262 0.784071 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2157 0.0277 2.1324 4.3182 0.0000 1.3389 1.2580 1.2024 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1465 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195963 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746804 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490339 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986184084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492524444 Ry :2S 001: 2S -59.416108791 Ry :2PP001: 2P* -51.118384768 Ry :2P 001: 2P -50.200956508 Ry :3S 001: 3S -6.085406669 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.340 0.000 0.000 426.340 :1S 002: 1S -860.325495142 Ry :2S 002: 2S -108.457614611 Ry :2PP002: 2P* -96.814205609 Ry :2P 002: 2P -94.126916057 Ry :3S 002: 3S -13.214213637 Ry :3PP002: 3P* -9.303154485 Ry :3P 002: 3P -8.934093923 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.687 0.000 0.000 58.687 :1S 003: 1S -75.265980762 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838458 0.000000 14883.124068 14888.962526 :RTO002: 2 39.079725 0.000000 34991.583847 35030.663571 :RTO003: 3 50.243732 0.000000 823.004574 873.248305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1072078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477918 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5805387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000378 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0001267 for atom 1 spin 1) 0.0000594 :BIG check (qbig,qrms,qtot) 0.422D-04 0.543D-04 0.594D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000578 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.6359 Expected 0.1327 Next 0.0952 All 0.6395 :INFO : Bounds 0.140D+00 0.200D+00 0.105D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 0.636 PRED 0.133 NEXT 0.095 :INFO : DMIXM and Projections 0.140D+00 0.952D-01 :DIRP : |BROYD|= 0.227D-03 |PRATT|= 0.778D-04 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.792D-03 |PRATT|= 0.406D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.861 0.000 0.000 -117.861 partial forces :FOR003: 3.ATOM 97.959 0.000 0.000 -97.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.861 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.861000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.959000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.17440 *10**21 V / m**2 V20 TOT/SRF= 0.15103 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08720 0.00000 0.00000 -0.08720 0.00000 0.00000 0.00000 -0.08720 0.00000 0.00000 -0.08720 0.00000 0.00000 0.00000 0.17440 0.00000 0.00000 0.17440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74644 *10**21 V / m**2 V20 TOT/SRF= -1.51246 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87322 0.00000 0.00000 0.87322 0.00000 0.00000 0.00000 0.87322 0.00000 0.00000 0.87322 0.00000 0.00000 0.00000 -1.74644 0.00000 0.00000 -1.74644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51173 *10**21 V / m**2 V20 TOT/SRF= -0.44317 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 0.25587 0.00000 0.00000 0.25587 0.00000 0.00000 0.00000 -0.51173 0.00000 0.00000 -0.51173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.290 0.000 0.000 -544.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.592 0.000 0.000 -156.592 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4180555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274800E-01 :DEN : DENSITY INTEGRALS = -6269.138150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41197 -0.39352 v5,v5c,v5x -1.31609 -0.56193 -0.75417 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971158 -3.5971158 -3.5919128 -3.5919128 -3.5868352 :EIG00006: -3.5857006 -3.4738473 -3.4735661 -2.2207279 -2.2206130 :EIG00011: -2.2200190 -2.2199977 -2.2199753 -2.2199753 -2.2198851 :EIG00016: -2.2198851 -2.2189899 -2.2189517 -1.4116485 -1.4116485 :EIG00021: -1.4104181 -1.4100611 -1.4100611 -1.4087749 -0.5270439 :EIG00026: -0.4353846 -0.0143259 0.0531827 0.0978309 0.0978309 :EIG00031: 0.1387249 0.1765975 0.1765975 0.2460012 0.2479212 :EIG00036: 0.2868769 0.3135812 0.3135812 0.3299636 0.4281167 :EIG00041: 0.4752758 0.5163936 0.5163936 0.6300831 0.6611623 :EIG00046: 0.7265855 0.7983146 0.7983146 0.8242920 0.9734779 :EIG00051: 1.0542251 1.1097726 1.1259645 1.1259645 1.1567168 :EIG00056: 1.1567168 1.2009984 1.2391426 1.2898370 1.4046538 :EIG00061: 1.4046538 1.4630412 1.4630412 1.4714354 1.5007807 :EIG00066: 1.5787681 1.5994080 1.6441936 1.6441936 1.7027788 :EIG00071: 1.7305965 1.8856615 1.9289763 1.9375047 1.9375047 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083826 0.136470 2.00000000 :BAN00031: 31 0.107401 0.179208 2.00000000 :BAN00032: 32 0.126234 0.179208 2.00000000 :BAN00033: 33 0.158849 0.212195 2.00000000 :BAN00034: 34 0.182621 0.247262 2.00000000 :BAN00035: 35 0.188297 0.284163 2.00000000 :BAN00036: 36 0.189517 0.286883 2.00000000 :BAN00037: 37 0.238557 0.315382 1.92230504 :BAN00038: 38 0.238557 0.315819 1.89216524 :BAN00039: 39 0.268305 0.406317 0.10467004 :BAN00040: 40 0.268501 0.429860 0.08085969 :BAN00041: 41 0.351694 0.512965 0.00000000 :BAN00042: 42 0.351694 0.516394 0.00000000 :BAN00043: 43 0.515074 0.681174 0.00000000 :BAN00044: 44 0.538899 0.751360 0.00000000 :BAN00045: 45 0.615264 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3389 1.2581 1.2025 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.202175 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6122 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746913 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490346 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986397414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492515827 Ry :2S 001: 2S -59.416099208 Ry :2PP001: 2P* -51.118375244 Ry :2P 001: 2P -50.200946979 Ry :3S 001: 3S -6.085399877 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.388 0.000 0.000 426.388 :1S 002: 1S -860.325509145 Ry :2S 002: 2S -108.457629879 Ry :2PP002: 2P* -96.814220721 Ry :2P 002: 2P -94.126931191 Ry :3S 002: 3S -13.214226580 Ry :3PP002: 3P* -9.303167330 Ry :3P 002: 3P -8.934106676 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.696 0.000 0.000 58.696 :1S 003: 1S -75.265984653 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838457 0.000000 14883.122992 14888.961449 :RTO002: 2 39.079874 0.000000 34991.584685 35030.664559 :RTO003: 3 50.243759 0.000000 823.004767 873.248526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5773992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1071513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DIS : CHARGE DISTANCE ( 0.0000586 for atom 1 spin 1) 0.0000301 :BIG check (qbig,qrms,qtot) 0.195D-04 0.256D-04 0.301D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00415 DISTAN 0.0000188 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000347 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.6061 Expected 0.0952 Next 0.1985 All 0.6001 :INFO : Bounds 0.233D+00 0.200D+00 0.504D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 0.606 PRED 0.095 NEXT 0.198 :INFO : DMIXM and Projections 0.200D+00 0.198D+00 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.763D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.350D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.902 0.000 0.000 -117.902 partial forces :FOR003: 3.ATOM 97.896 0.000 0.000 -97.896 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.902 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.896 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.896000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17879 *10**21 V / m**2 V20 TOT/SRF= 0.15483 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08939 0.00000 0.00000 -0.08939 0.00000 0.00000 0.00000 -0.08939 0.00000 0.00000 -0.08939 0.00000 0.00000 0.00000 0.17879 0.00000 0.00000 0.17879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74859 *10**21 V / m**2 V20 TOT/SRF= -1.51432 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87429 0.00000 0.00000 0.87429 0.00000 0.00000 0.00000 0.87429 0.00000 0.00000 0.87429 0.00000 0.00000 0.00000 -1.74859 0.00000 0.00000 -1.74859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51163 *10**21 V / m**2 V20 TOT/SRF= -0.44309 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51163 0.00000 0.00000 -0.51163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.183 0.000 0.000 -544.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.545 0.000 0.000 -156.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274915E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274915E-01 :DEN : DENSITY INTEGRALS = -6269.138285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39351 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971145 -3.5971145 -3.5919115 -3.5919115 -3.5868085 :EIG00006: -3.5856738 -3.4738520 -3.4735709 -2.2207316 -2.2206167 :EIG00011: -2.2200227 -2.2200014 -2.2199784 -2.2199784 -2.2198882 :EIG00016: -2.2198882 -2.2189929 -2.2189548 -1.4116530 -1.4116530 :EIG00021: -1.4104230 -1.4100656 -1.4100656 -1.4087799 -0.5270439 :EIG00026: -0.4353853 -0.0143243 0.0531811 0.0978399 0.0978399 :EIG00031: 0.1387251 0.1766033 0.1766033 0.2460173 0.2479340 :EIG00036: 0.2868743 0.3135910 0.3135910 0.3299632 0.4281161 :EIG00041: 0.4752758 0.5163991 0.5163991 0.6300821 0.6611668 :EIG00046: 0.7265884 0.7983138 0.7983138 0.8242937 0.9734787 :EIG00051: 1.0542213 1.1097714 1.1259652 1.1259652 1.1567171 :EIG00056: 1.1567171 1.2009988 1.2391438 1.2898356 1.4046548 :EIG00061: 1.4046548 1.4630427 1.4630427 1.4714344 1.5007838 :EIG00066: 1.5787694 1.5994123 1.6441920 1.6441920 1.7027798 :EIG00071: 1.7305946 1.8856608 1.9289760 1.9375048 1.9375048 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083825 0.136471 2.00000000 :BAN00031: 31 0.107407 0.179207 2.00000000 :BAN00032: 32 0.126240 0.179207 2.00000000 :BAN00033: 33 0.158852 0.212200 2.00000000 :BAN00034: 34 0.182630 0.247278 2.00000000 :BAN00035: 35 0.188306 0.284175 2.00000000 :BAN00036: 36 0.189527 0.286880 2.00000000 :BAN00037: 37 0.238570 0.315392 1.92228865 :BAN00038: 38 0.238570 0.315829 1.89215910 :BAN00039: 39 0.268320 0.406321 0.10467220 :BAN00040: 40 0.268516 0.429860 0.08088005 :BAN00041: 41 0.351700 0.512970 0.00000000 :BAN00042: 42 0.351700 0.516399 0.00000000 :BAN00043: 43 0.515074 0.681174 0.00000000 :BAN00044: 44 0.538899 0.751360 0.00000000 :BAN00045: 45 0.615267 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2156 0.0277 2.1324 4.3182 0.0000 1.3388 1.2581 1.2025 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0618 0.3867 0.0992 6.1464 0.2256 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.210209 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.746953 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0941 0.1146 0.1281 0.0394 0.1525 0.0059 0.1484 :VZZ003: EFG INSIDE SPHERE 3 = -0.490348 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.986290164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336395832 = 26.1221792956 sum_i Sigma_oo(i)*n(i)/2= 81.5949181857 *n/2= 81.6192853237 :EORB -0.703477010238 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492514014 Ry :2S 001: 2S -59.416093481 Ry :2PP001: 2P* -51.118370059 Ry :2P 001: 2P -50.200941744 Ry :3S 001: 3S -6.085389960 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.341 0.000 0.000 426.341 :1S 002: 1S -860.325508165 Ry :2S 002: 2S -108.457631031 Ry :2PP002: 2P* -96.814221495 Ry :2P 002: 2P -94.126932013 Ry :3S 002: 3S -13.214229970 Ry :3PP002: 3P* -9.303170688 Ry :3P 002: 3P -8.934110038 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.706 0.000 0.000 58.706 :1S 003: 1S -75.265990814 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838414 0.000000 14883.121077 14888.959491 :RTO002: 2 39.079975 0.000000 34991.586370 35030.666345 :RTO003: 3 50.243837 0.000000 823.004840 873.248677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000155 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0000156 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.519D-05 0.959D-05 0.131D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0000084 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000047 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.3323 Expected 0.1985 Next 0.5647 All 0.1588 :INFO : Bounds 0.400D+00 0.200D+00 0.177D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 0.332 PRED 0.198 NEXT 0.565 :INFO : DMIXM and Projections 0.177D+00 0.565D+00 :DIRP : |BROYD|= 0.783D-04 |PRATT|= 0.272D-04 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.490D-04 ANGLE= 8.4 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.842 0.000 0.000 -117.842 partial forces :FOR003: 3.ATOM 97.839 0.000 0.000 -97.839 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.842 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.839 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.842000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.839000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17715 *10**21 V / m**2 V20 TOT/SRF= 0.15341 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08857 0.00000 0.00000 -0.08857 0.00000 0.00000 0.00000 -0.08857 0.00000 0.00000 -0.08857 0.00000 0.00000 0.00000 0.17715 0.00000 0.00000 0.17715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75056 *10**21 V / m**2 V20 TOT/SRF= -1.51603 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87528 0.00000 0.00000 0.87528 0.00000 0.00000 0.00000 0.87528 0.00000 0.00000 0.87528 0.00000 0.00000 0.00000 -1.75056 0.00000 0.00000 -1.75056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51164 *10**21 V / m**2 V20 TOT/SRF= -0.44309 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51164 0.00000 0.00000 -0.51164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.284 0.000 0.000 -544.284 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.566 0.000 0.000 -156.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274979E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274979E-01 :DEN : DENSITY INTEGRALS = -6269.138338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971149 -3.5971149 -3.5919119 -3.5919119 -3.5868083 :EIG00006: -3.5856736 -3.4738558 -3.4735747 -2.2207296 -2.2206147 :EIG00011: -2.2200208 -2.2199994 -2.2199757 -2.2199757 -2.2198855 :EIG00016: -2.2198855 -2.2189900 -2.2189518 -1.4116569 -1.4116569 :EIG00021: -1.4104266 -1.4100694 -1.4100694 -1.4087834 -0.5270415 :EIG00026: -0.4353827 -0.0143231 0.0531819 0.0978411 0.0978411 :EIG00031: 0.1387251 0.1766049 0.1766049 0.2460181 0.2479346 :EIG00036: 0.2868740 0.3135918 0.3135918 0.3299627 0.4281177 :EIG00041: 0.4752769 0.5164004 0.5164004 0.6300827 0.6611677 :EIG00046: 0.7265898 0.7983140 0.7983140 0.8242945 0.9734798 :EIG00051: 1.0542213 1.1097730 1.1259662 1.1259662 1.1567176 :EIG00056: 1.1567176 1.2009993 1.2391450 1.2898351 1.4046554 :EIG00061: 1.4046554 1.4630431 1.4630431 1.4714356 1.5007847 :EIG00066: 1.5787693 1.5994133 1.6441911 1.6441911 1.7027809 :EIG00071: 1.7305948 1.8856611 1.9289762 1.9375050 1.9375050 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136472 2.00000000 :BAN00031: 31 0.107408 0.179209 2.00000000 :BAN00032: 32 0.126241 0.179209 2.00000000 :BAN00033: 33 0.158853 0.212200 2.00000000 :BAN00034: 34 0.182630 0.247279 2.00000000 :BAN00035: 35 0.188307 0.284176 2.00000000 :BAN00036: 36 0.189528 0.286880 2.00000000 :BAN00037: 37 0.238570 0.315393 1.92228856 :BAN00038: 38 0.238570 0.315829 1.89215936 :BAN00039: 39 0.268320 0.406322 0.10467225 :BAN00040: 40 0.268516 0.429861 0.08087983 :BAN00041: 41 0.351700 0.512972 0.00000000 :BAN00042: 42 0.351700 0.516400 0.00000000 :BAN00043: 43 0.515075 0.681176 0.00000000 :BAN00044: 44 0.538899 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784071 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2601 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.299933 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727463 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490196 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984805257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492508924 Ry :2S 001: 2S -59.416092706 Ry :2PP001: 2P* -51.118368749 Ry :2P 001: 2P -50.200940482 Ry :3S 001: 3S -6.085390308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.404 0.000 0.000 426.404 :1S 002: 1S -860.325510860 Ry :2S 002: 2S -108.457631589 Ry :2PP002: 2P* -96.814222402 Ry :2P 002: 2P -94.126932874 Ry :3S 002: 3S -13.214227688 Ry :3PP002: 3P* -9.303168391 Ry :3P 002: 3P -8.934107700 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.710 0.000 0.000 58.710 :1S 003: 1S -75.265995068 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838973 0.000000 14883.121768 14888.960741 :RTO002: 2 39.082788 0.000000 34991.585704 35030.668492 :RTO003: 3 50.244152 0.000000 823.004821 873.248973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067158 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000850 :DIS : CHARGE DISTANCE ( 0.0004134 for atom 1 spin 1) 0.0002173 :BIG check (qbig,qrms,qtot) 0.138D-03 0.183D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000948 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001750 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 27.6684 Expected 0.5647 Next 0.0275 All 31.7693 :INFO : Bounds 0.885D-01 0.200D+00 0.364D+01 0.885D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 27.668 PRED 0.565 NEXT 0.027 :INFO : DMIXM and Projections 0.885D-01 0.275D-01 :DIRP : |BROYD|= 0.781D-04 |PRATT|= 0.153D-03 ANGLE= 61.1 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.779D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893900 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.880 0.000 0.000 -117.880 partial forces :FOR003: 3.ATOM 97.856 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.880 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.880000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.856000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30675E+00 :EFG001: EFG = 0.17811 *10**21 V / m**2 V20 TOT/SRF= 0.15425 -0.01910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08906 0.00000 0.00000 -0.08906 0.00000 0.00000 0.00000 -0.08906 0.00000 0.00000 -0.08906 0.00000 0.00000 0.00000 0.17811 0.00000 0.00000 0.17811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74854 *10**21 V / m**2 V20 TOT/SRF= -1.51428 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87427 0.00000 0.00000 0.87427 0.00000 0.00000 0.00000 0.87427 0.00000 0.00000 0.87427 0.00000 0.00000 0.00000 -1.74854 0.00000 0.00000 -1.74854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51165 *10**21 V / m**2 V20 TOT/SRF= -0.44310 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51165 0.00000 0.00000 -0.51165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.247 0.000 0.000 -544.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.547 0.000 0.000 -156.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274905E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274905E-01 :DEN : DENSITY INTEGRALS = -6269.138242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41197 -0.39351 v5,v5c,v5x -1.31610 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971148 -3.5971148 -3.5919118 -3.5919118 -3.5868130 :EIG00006: -3.5856784 -3.4738512 -3.4735700 -2.2207315 -2.2206165 :EIG00011: -2.2200226 -2.2200012 -2.2199782 -2.2199782 -2.2198880 :EIG00016: -2.2198880 -2.2189927 -2.2189545 -1.4116523 -1.4116523 :EIG00021: -1.4104222 -1.4100648 -1.4100648 -1.4087791 -0.5270443 :EIG00026: -0.4353854 -0.0143246 0.0531809 0.0978380 0.0978380 :EIG00031: 0.1387245 0.1766019 0.1766019 0.2460144 0.2479319 :EIG00036: 0.2868743 0.3135891 0.3135891 0.3299629 0.4281163 :EIG00041: 0.4752760 0.5163982 0.5163982 0.6300820 0.6611660 :EIG00046: 0.7265878 0.7983141 0.7983141 0.8242932 0.9734790 :EIG00051: 1.0542220 1.1097719 1.1259645 1.1259645 1.1567172 :EIG00056: 1.1567172 1.2009988 1.2391434 1.2898363 1.4046548 :EIG00061: 1.4046548 1.4630423 1.4630423 1.4714348 1.5007826 :EIG00066: 1.5787692 1.5994113 1.6441925 1.6441925 1.7027798 :EIG00071: 1.7305950 1.8856607 1.9289759 1.9375048 1.9375048 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083825 0.136470 2.00000000 :BAN00031: 31 0.107406 0.179207 2.00000000 :BAN00032: 32 0.126238 0.179207 2.00000000 :BAN00033: 33 0.158851 0.212199 2.00000000 :BAN00034: 34 0.182628 0.247275 2.00000000 :BAN00035: 35 0.188304 0.284173 2.00000000 :BAN00036: 36 0.189525 0.286880 2.00000000 :BAN00037: 37 0.238568 0.315390 1.92229079 :BAN00038: 38 0.238568 0.315827 1.89215938 :BAN00039: 39 0.268317 0.406320 0.10467041 :BAN00040: 40 0.268513 0.429860 0.08087586 :BAN00041: 41 0.351699 0.512970 0.00000000 :BAN00042: 42 0.351699 0.516398 0.00000000 :BAN00043: 43 0.515074 0.681175 0.00000000 :BAN00044: 44 0.538900 0.751360 0.00000000 :BAN00045: 45 0.615267 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2601 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.298456 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727628 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984857778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492512184 Ry :2S 001: 2S -59.416093230 Ry :2PP001: 2P* -51.118369585 Ry :2P 001: 2P -50.200941290 Ry :3S 001: 3S -6.085391680 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.376 0.000 0.000 426.376 :1S 002: 1S -860.325509838 Ry :2S 002: 2S -108.457631984 Ry :2PP002: 2P* -96.814222575 Ry :2P 002: 2P -94.126933077 Ry :3S 002: 3S -13.214229834 Ry :3PP002: 3P* -9.303170551 Ry :3P 002: 3P -8.934109887 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.704 0.000 0.000 58.704 :1S 003: 1S -75.265989968 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838990 0.000000 14883.121456 14888.960445 :RTO002: 2 39.082839 0.000000 34991.586011 35030.668850 :RTO003: 3 50.244091 0.000000 823.004831 873.248921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000781 :DIS : CHARGE DISTANCE ( 0.0004001 for atom 1 spin 1) 0.0002130 :BIG check (qbig,qrms,qtot) 0.133D-03 0.179D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000924 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001695 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.9719 Expected 0.0275 Next 0.0152 All 0.9689 :INFO : Bounds 0.914D-01 0.200D+00 0.658D+01 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 0.972 PRED 0.027 NEXT 0.015 :INFO : DMIXM and Projections 0.914D-01 0.152D-01 :DIRP : |BROYD|= 0.985D-04 |PRATT|= 0.154D-03 ANGLE= 120.3 DEGREES :DIRB : |BROYD|= 0.340D-03 |PRATT|= 0.779D-03 ANGLE= 146.2 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.871 0.000 0.000 -117.871 partial forces :FOR003: 3.ATOM 97.843 0.000 0.000 -97.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.871 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.843 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.871000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.843000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17672 *10**21 V / m**2 V20 TOT/SRF= 0.15304 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08836 0.00000 0.00000 -0.08836 0.00000 0.00000 0.00000 -0.08836 0.00000 0.00000 -0.08836 0.00000 0.00000 0.00000 0.17672 0.00000 0.00000 0.17672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75106 *10**21 V / m**2 V20 TOT/SRF= -1.51646 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87553 0.00000 0.00000 0.87553 0.00000 0.00000 0.00000 0.87553 0.00000 0.00000 0.87553 0.00000 0.00000 0.00000 -1.75106 0.00000 0.00000 -1.75106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51164 *10**21 V / m**2 V20 TOT/SRF= -0.44309 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 0.25582 0.00000 0.00000 0.25582 0.00000 0.00000 0.00000 -0.51164 0.00000 0.00000 -0.51164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.278 0.000 0.000 -544.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.573 0.000 0.000 -156.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274998E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274998E-01 :DEN : DENSITY INTEGRALS = -6269.138340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41196 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41196 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971149 -3.5971149 -3.5919119 -3.5919119 -3.5868060 :EIG00006: -3.5856714 -3.4738567 -3.4735756 -2.2207298 -2.2206149 :EIG00011: -2.2200210 -2.2199996 -2.2199758 -2.2199758 -2.2198855 :EIG00016: -2.2198855 -2.2189900 -2.2189518 -1.4116578 -1.4116578 :EIG00021: -1.4104274 -1.4100704 -1.4100704 -1.4087843 -0.5270410 :EIG00026: -0.4353824 -0.0143229 0.0531821 0.0978422 0.0978422 :EIG00031: 0.1387252 0.1766057 0.1766057 0.2460197 0.2479357 :EIG00036: 0.2868738 0.3135929 0.3135929 0.3299626 0.4281177 :EIG00041: 0.4752770 0.5164009 0.5164009 0.6300829 0.6611682 :EIG00046: 0.7265903 0.7983138 0.7983138 0.8242948 0.9734800 :EIG00051: 1.0542210 1.1097730 1.1259667 1.1259667 1.1567175 :EIG00056: 1.1567175 1.2009992 1.2391453 1.2898344 1.4046553 :EIG00061: 1.4046553 1.4630433 1.4630433 1.4714358 1.5007856 :EIG00066: 1.5787692 1.5994140 1.6441907 1.6441907 1.7027811 :EIG00071: 1.7305947 1.8856612 1.9289761 1.9375049 1.9375049 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136472 2.00000000 :BAN00031: 31 0.107409 0.179209 2.00000000 :BAN00032: 32 0.126241 0.179209 2.00000000 :BAN00033: 33 0.158854 0.212201 2.00000000 :BAN00034: 34 0.182631 0.247280 2.00000000 :BAN00035: 35 0.188308 0.284177 2.00000000 :BAN00036: 36 0.189529 0.286880 2.00000000 :BAN00037: 37 0.238572 0.315394 1.92228704 :BAN00038: 38 0.238572 0.315830 1.89215875 :BAN00039: 39 0.268321 0.406322 0.10467265 :BAN00040: 40 0.268518 0.429861 0.08088156 :BAN00041: 41 0.351701 0.512972 0.00000000 :BAN00042: 42 0.351701 0.516401 0.00000000 :BAN00043: 43 0.515075 0.681176 0.00000000 :BAN00044: 44 0.538899 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784071 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2601 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.300629 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727408 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490205 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984794130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492508637 Ry :2S 001: 2S -59.416092775 Ry :2PP001: 2P* -51.118368788 Ry :2P 001: 2P -50.200940523 Ry :3S 001: 3S -6.085389630 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.403 0.000 0.000 426.403 :1S 002: 1S -860.325511380 Ry :2S 002: 2S -108.457631860 Ry :2PP002: 2P* -96.814222706 Ry :2P 002: 2P -94.126933174 Ry :3S 002: 3S -13.214227821 Ry :3PP002: 3P* -9.303168520 Ry :3P 002: 3P -8.934107827 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.712 0.000 0.000 58.712 :1S 003: 1S -75.265995604 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838963 0.000000 14883.121871 14888.960835 :RTO002: 2 39.082789 0.000000 34991.585609 35030.668398 :RTO003: 3 50.244163 0.000000 823.004821 873.248983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000867 :DIS : CHARGE DISTANCE ( 0.0004192 for atom 1 spin 1) 0.0002203 :BIG check (qbig,qrms,qtot) 0.140D-03 0.186D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000960 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001772 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0420 Expected 0.0152 Next 0.0114 All 1.0451 :INFO : Bounds 0.875D-01 0.200D+00 0.876D+01 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 1.042 PRED 0.015 NEXT 0.011 :INFO : DMIXM and Projections 0.875D-01 0.114D-01 :DIRP : |BROYD|= 0.522D-04 |PRATT|= 0.152D-03 ANGLE= 140.8 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.779D-03 ANGLE= 157.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478366 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.875 0.000 0.000 -117.875 partial forces :FOR003: 3.ATOM 97.861 0.000 0.000 -97.861 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.875 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.861 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.861000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17513 *10**21 V / m**2 V20 TOT/SRF= 0.15167 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08756 0.00000 0.00000 -0.08756 0.00000 0.00000 0.00000 -0.08756 0.00000 0.00000 -0.08756 0.00000 0.00000 0.00000 0.17513 0.00000 0.00000 0.17513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75214 *10**21 V / m**2 V20 TOT/SRF= -1.51739 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87607 0.00000 0.00000 0.87607 0.00000 0.00000 0.00000 0.87607 0.00000 0.00000 0.87607 0.00000 0.00000 0.00000 -1.75214 0.00000 0.00000 -1.75214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51166 *10**21 V / m**2 V20 TOT/SRF= -0.44311 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51166 0.00000 0.00000 -0.51166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.251 0.000 0.000 -544.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.594 0.000 0.000 -156.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182195E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275037E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275037E-01 :DEN : DENSITY INTEGRALS = -6269.138269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41195 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971161 -3.5971161 -3.5919131 -3.5919131 -3.5868014 :EIG00006: -3.5856668 -3.4738581 -3.4735770 -2.2207308 -2.2206158 :EIG00011: -2.2200219 -2.2200006 -2.2199764 -2.2199764 -2.2198862 :EIG00016: -2.2198862 -2.2189906 -2.2189524 -1.4116593 -1.4116593 :EIG00021: -1.4104286 -1.4100718 -1.4100718 -1.4087855 -0.5270399 :EIG00026: -0.4353819 -0.0143225 0.0531821 0.0978444 0.0978444 :EIG00031: 0.1387249 0.1766075 0.1766075 0.2460231 0.2479378 :EIG00036: 0.2868725 0.3135949 0.3135949 0.3299613 0.4281174 :EIG00041: 0.4752769 0.5164016 0.5164016 0.6300830 0.6611695 :EIG00046: 0.7265916 0.7983131 0.7983131 0.8242954 0.9734802 :EIG00051: 1.0542202 1.1097727 1.1259680 1.1259680 1.1567170 :EIG00056: 1.1567170 1.2009988 1.2391460 1.2898323 1.4046548 :EIG00061: 1.4046548 1.4630439 1.4630439 1.4714363 1.5007877 :EIG00066: 1.5787687 1.5994157 1.6441897 1.6441897 1.7027814 :EIG00071: 1.7305942 1.8856618 1.9289759 1.9375045 1.9375045 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136473 2.00000000 :BAN00031: 31 0.107411 0.179210 2.00000000 :BAN00032: 32 0.126243 0.179210 2.00000000 :BAN00033: 33 0.158855 0.212202 2.00000000 :BAN00034: 34 0.182633 0.247284 2.00000000 :BAN00035: 35 0.188310 0.284180 2.00000000 :BAN00036: 36 0.189531 0.286879 2.00000000 :BAN00037: 37 0.238574 0.315396 1.92228322 :BAN00038: 38 0.238574 0.315833 1.89215736 :BAN00039: 39 0.268324 0.406323 0.10467371 :BAN00040: 40 0.268520 0.429861 0.08088571 :BAN00041: 41 0.351701 0.512973 0.00000000 :BAN00042: 42 0.351701 0.516402 0.00000000 :BAN00043: 43 0.515075 0.681175 0.00000000 :BAN00044: 44 0.538898 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784072 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2602 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.302417 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727314 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490226 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984790193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492510638 Ry :2S 001: 2S -59.416095107 Ry :2PP001: 2P* -51.118371126 Ry :2P 001: 2P -50.200942861 Ry :3S 001: 3S -6.085389086 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.389 0.000 0.000 426.389 :1S 002: 1S -860.325512547 Ry :2S 002: 2S -108.457632549 Ry :2PP002: 2P* -96.814223447 Ry :2P 002: 2P -94.126933908 Ry :3S 002: 3S -13.214228683 Ry :3PP002: 3P* -9.303169375 Ry :3P 002: 3P -8.934108685 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.718 0.000 0.000 58.718 :1S 003: 1S -75.265995369 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838938 0.000000 14883.122191 14888.961128 :RTO002: 2 39.082802 0.000000 34991.585342 35030.668143 :RTO003: 3 50.244176 0.000000 823.004813 873.248990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1066998 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478366 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000901 :DIS : CHARGE DISTANCE ( 0.0004361 for atom 1 spin 1) 0.0002289 :BIG check (qbig,qrms,qtot) 0.145D-03 0.193D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001827 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0317 Expected 0.0114 Next 0.0113 All 1.0311 :INFO : Bounds 0.848D-01 0.200D+00 0.885D+01 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 1.032 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.848D-01 0.113D-01 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.152D-03 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.997D-04 |PRATT|= 0.779D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478383 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.862 0.000 0.000 -117.862 partial forces :FOR003: 3.ATOM 97.876 0.000 0.000 -97.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.862 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.876 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.862000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.876000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17569 *10**21 V / m**2 V20 TOT/SRF= 0.15215 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08785 0.00000 0.00000 -0.08785 0.00000 0.00000 0.00000 -0.08785 0.00000 0.00000 -0.08785 0.00000 0.00000 0.00000 0.17569 0.00000 0.00000 0.17569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75176 *10**21 V / m**2 V20 TOT/SRF= -1.51707 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87588 0.00000 0.00000 0.87588 0.00000 0.00000 0.00000 0.87588 0.00000 0.00000 0.87588 0.00000 0.00000 0.00000 -1.75176 0.00000 0.00000 -1.75176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51166 *10**21 V / m**2 V20 TOT/SRF= -0.44311 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51166 0.00000 0.00000 -0.51166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.277 0.000 0.000 -544.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.587 0.000 0.000 -156.587 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275026E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275026E-01 :DEN : DENSITY INTEGRALS = -6269.138269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41195 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971156 -3.5971156 -3.5919126 -3.5919126 -3.5868034 :EIG00006: -3.5856687 -3.4738576 -3.4735765 -2.2207308 -2.2206158 :EIG00011: -2.2200220 -2.2200006 -2.2199765 -2.2199765 -2.2198863 :EIG00016: -2.2198863 -2.2189907 -2.2189525 -1.4116588 -1.4116588 :EIG00021: -1.4104281 -1.4100713 -1.4100713 -1.4087850 -0.5270405 :EIG00026: -0.4353822 -0.0143227 0.0531820 0.0978434 0.0978434 :EIG00031: 0.1387249 0.1766066 0.1766066 0.2460217 0.2479369 :EIG00036: 0.2868730 0.3135940 0.3135940 0.3299617 0.4281175 :EIG00041: 0.4752769 0.5164012 0.5164012 0.6300829 0.6611689 :EIG00046: 0.7265910 0.7983133 0.7983133 0.8242951 0.9734802 :EIG00051: 1.0542205 1.1097728 1.1259673 1.1259673 1.1567171 :EIG00056: 1.1567171 1.2009989 1.2391456 1.2898330 1.4046549 :EIG00061: 1.4046549 1.4630436 1.4630436 1.4714362 1.5007867 :EIG00066: 1.5787688 1.5994149 1.6441900 1.6441900 1.7027813 :EIG00071: 1.7305943 1.8856615 1.9289759 1.9375045 1.9375045 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136473 2.00000000 :BAN00031: 31 0.107410 0.179209 2.00000000 :BAN00032: 32 0.126242 0.179209 2.00000000 :BAN00033: 33 0.158854 0.212201 2.00000000 :BAN00034: 34 0.182632 0.247282 2.00000000 :BAN00035: 35 0.188309 0.284179 2.00000000 :BAN00036: 36 0.189530 0.286879 2.00000000 :BAN00037: 37 0.238573 0.315395 1.92228484 :BAN00038: 38 0.238573 0.315832 1.89215806 :BAN00039: 39 0.268323 0.406323 0.10467314 :BAN00040: 40 0.268519 0.429861 0.08088395 :BAN00041: 41 0.351701 0.512972 0.00000000 :BAN00042: 42 0.351701 0.516401 0.00000000 :BAN00043: 43 0.515075 0.681176 0.00000000 :BAN00044: 44 0.538899 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784072 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2602 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.301673 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727347 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490219 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984804582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509045 Ry :2S 001: 2S -59.416093831 Ry :2PP001: 2P* -51.118369787 Ry :2P 001: 2P -50.200941527 Ry :3S 001: 3S -6.085389354 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.403 0.000 0.000 426.403 :1S 002: 1S -860.325513112 Ry :2S 002: 2S -108.457633102 Ry :2PP002: 2P* -96.814224015 Ry :2P 002: 2P -94.126934474 Ry :3S 002: 3S -13.214228756 Ry :3PP002: 3P* -9.303169447 Ry :3P 002: 3P -8.934108748 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.716 0.000 0.000 58.716 :1S 003: 1S -75.265995548 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838948 0.000000 14883.122151 14888.961099 :RTO002: 2 39.082797 0.000000 34991.585363 35030.668159 :RTO003: 3 50.244171 0.000000 823.004820 873.248991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478383 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000884 :DIS : CHARGE DISTANCE ( 0.0004292 for atom 1 spin 1) 0.0002251 :BIG check (qbig,qrms,qtot) 0.143D-03 0.190D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000978 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001801 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.9863 Expected 0.0113 Next 0.0117 All 0.9859 :INFO : Bounds 0.860D-01 0.200D+00 0.857D+01 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.986 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.860D-01 0.117D-01 :DIRP : |BROYD|= 0.934D-05 |PRATT|= 0.152D-03 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.382D-04 |PRATT|= 0.779D-03 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.874 0.000 0.000 -117.874 partial forces :FOR003: 3.ATOM 97.871 0.000 0.000 -97.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.874 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.871 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.871000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17570 *10**21 V / m**2 V20 TOT/SRF= 0.15216 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08785 0.00000 0.00000 -0.08785 0.00000 0.00000 0.00000 -0.08785 0.00000 0.00000 -0.08785 0.00000 0.00000 0.00000 0.17570 0.00000 0.00000 0.17570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75172 *10**21 V / m**2 V20 TOT/SRF= -1.51704 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87586 0.00000 0.00000 0.87586 0.00000 0.00000 0.00000 0.87586 0.00000 0.00000 0.87586 0.00000 0.00000 0.00000 -1.75172 0.00000 0.00000 -1.75172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51165 *10**21 V / m**2 V20 TOT/SRF= -0.44310 -0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51165 0.00000 0.00000 -0.51165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.275 0.000 0.000 -544.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.588 0.000 0.000 -156.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275022E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275022E-01 :DEN : DENSITY INTEGRALS = -6269.138318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41195 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971152 -3.5971152 -3.5919122 -3.5919122 -3.5868041 :EIG00006: -3.5856695 -3.4738578 -3.4735766 -2.2207301 -2.2206151 :EIG00011: -2.2200212 -2.2199999 -2.2199758 -2.2199758 -2.2198856 :EIG00016: -2.2198856 -2.2189899 -2.2189518 -1.4116589 -1.4116589 :EIG00021: -1.4104283 -1.4100715 -1.4100715 -1.4087852 -0.5270402 :EIG00026: -0.4353819 -0.0143226 0.0531823 0.0978433 0.0978433 :EIG00031: 0.1387253 0.1766067 0.1766067 0.2460213 0.2479366 :EIG00036: 0.2868735 0.3135939 0.3135939 0.3299622 0.4281177 :EIG00041: 0.4752770 0.5164013 0.5164013 0.6300831 0.6611688 :EIG00046: 0.7265910 0.7983134 0.7983134 0.8242951 0.9734801 :EIG00051: 1.0542207 1.1097730 1.1259674 1.1259674 1.1567172 :EIG00056: 1.1567172 1.2009990 1.2391457 1.2898332 1.4046550 :EIG00061: 1.4046550 1.4630436 1.4630436 1.4714362 1.5007867 :EIG00066: 1.5787689 1.5994148 1.6441901 1.6441901 1.7027813 :EIG00071: 1.7305945 1.8856615 1.9289760 1.9375046 1.9375046 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136473 2.00000000 :BAN00031: 31 0.107410 0.179210 2.00000000 :BAN00032: 32 0.126242 0.179210 2.00000000 :BAN00033: 33 0.158855 0.212202 2.00000000 :BAN00034: 34 0.182632 0.247282 2.00000000 :BAN00035: 35 0.188309 0.284178 2.00000000 :BAN00036: 36 0.189530 0.286880 2.00000000 :BAN00037: 37 0.238573 0.315395 1.92228549 :BAN00038: 38 0.238573 0.315831 1.89215814 :BAN00039: 39 0.268323 0.406323 0.10467318 :BAN00040: 40 0.268519 0.429861 0.08088319 :BAN00041: 41 0.351701 0.512972 0.00000000 :BAN00042: 42 0.351701 0.516401 0.00000000 :BAN00043: 43 0.515075 0.681176 0.00000000 :BAN00044: 44 0.538899 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784072 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2601 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.301303 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727346 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490218 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999996 :SUM : SUM OF EIGENVALUES = -115.984789205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492508797 Ry :2S 001: 2S -59.416093645 Ry :2PP001: 2P* -51.118369592 Ry :2P 001: 2P -50.200941333 Ry :3S 001: 3S -6.085389330 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.402 0.000 0.000 426.402 :1S 002: 1S -860.325512307 Ry :2S 002: 2S -108.457632287 Ry :2PP002: 2P* -96.814223202 Ry :2P 002: 2P -94.126933661 Ry :3S 002: 3S -13.214227989 Ry :3PP002: 3P* -9.303168683 Ry :3P 002: 3P -8.934107987 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.715 0.000 0.000 58.715 :1S 003: 1S -75.265995777 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838950 0.000000 14883.122168 14888.961118 :RTO002: 2 39.082785 0.000000 34991.585344 35030.668129 :RTO003: 3 50.244173 0.000000 823.004816 873.248989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99699 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0004283 for atom 1 spin 1) 0.0002244 :BIG check (qbig,qrms,qtot) 0.143D-03 0.190D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000973 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001791 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9946 Expected 0.0117 Next 0.0110 All 0.9944 :INFO : Bounds 0.865D-01 0.200D+00 0.909D+01 0.865D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 0.995 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.865D-01 0.110D-01 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.152D-03 ANGLE= 150.0 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.779D-03 ANGLE= 162.4 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.873 0.000 0.000 -117.873 partial forces :FOR003: 3.ATOM 97.873 0.000 0.000 -97.873 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.873 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.873000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30676E+00 :EFG001: EFG = 0.17529 *10**21 V / m**2 V20 TOT/SRF= 0.15181 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08765 0.00000 0.00000 -0.08765 0.00000 0.00000 0.00000 -0.08765 0.00000 0.00000 -0.08765 0.00000 0.00000 0.00000 0.17529 0.00000 0.00000 0.17529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.75208 *10**21 V / m**2 V20 TOT/SRF= -1.51735 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87604 0.00000 0.00000 0.87604 0.00000 0.00000 0.00000 0.87604 0.00000 0.00000 0.87604 0.00000 0.00000 0.00000 -1.75208 0.00000 0.00000 -1.75208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51167 *10**21 V / m**2 V20 TOT/SRF= -0.44312 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 0.25583 0.00000 0.00000 0.25583 0.00000 0.00000 0.00000 -0.51167 0.00000 0.00000 -0.51167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.263 0.000 0.000 -544.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.594 0.000 0.000 -156.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275040E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275040E-01 :DEN : DENSITY INTEGRALS = -6269.138297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41195 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971150 -3.5971150 -3.5919120 -3.5919120 -3.5868006 :EIG00006: -3.5856660 -3.4738586 -3.4735775 -2.2207312 -2.2206162 :EIG00011: -2.2200223 -2.2200010 -2.2199768 -2.2199768 -2.2198866 :EIG00016: -2.2198866 -2.2189909 -2.2189527 -1.4116598 -1.4116598 :EIG00021: -1.4104290 -1.4100723 -1.4100723 -1.4087859 -0.5270400 :EIG00026: -0.4353820 -0.0143224 0.0531825 0.0978447 0.0978447 :EIG00031: 0.1387256 0.1766076 0.1766076 0.2460237 0.2479383 :EIG00036: 0.2868735 0.3135953 0.3135953 0.3299622 0.4281176 :EIG00041: 0.4752769 0.5164019 0.5164019 0.6300833 0.6611696 :EIG00046: 0.7265915 0.7983131 0.7983131 0.8242953 0.9734802 :EIG00051: 1.0542202 1.1097728 1.1259679 1.1259679 1.1567169 :EIG00056: 1.1567169 1.2009988 1.2391458 1.2898322 1.4046548 :EIG00061: 1.4046548 1.4630438 1.4630438 1.4714363 1.5007875 :EIG00066: 1.5787688 1.5994155 1.6441896 1.6441896 1.7027815 :EIG00071: 1.7305942 1.8856616 1.9289758 1.9375044 1.9375044 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083827 0.136473 2.00000000 :BAN00031: 31 0.107411 0.179210 2.00000000 :BAN00032: 32 0.126243 0.179210 2.00000000 :BAN00033: 33 0.158855 0.212202 2.00000000 :BAN00034: 34 0.182633 0.247284 2.00000000 :BAN00035: 35 0.188311 0.284180 2.00000000 :BAN00036: 36 0.189532 0.286879 2.00000000 :BAN00037: 37 0.238575 0.315396 1.92228322 :BAN00038: 38 0.238575 0.315833 1.89215726 :BAN00039: 39 0.268325 0.406323 0.10467366 :BAN00040: 40 0.268521 0.429861 0.08088586 :BAN00041: 41 0.351702 0.512973 0.00000000 :BAN00042: 42 0.351702 0.516402 0.00000000 :BAN00043: 43 0.515075 0.681175 0.00000000 :BAN00044: 44 0.538898 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784072 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2602 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.302327 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727314 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490229 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984784202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492507715 Ry :2S 001: 2S -59.416092805 Ry :2PP001: 2P* -51.118368730 Ry :2P 001: 2P -50.200940473 Ry :3S 001: 3S -6.085388019 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.396 0.000 0.000 426.396 :1S 002: 1S -860.325513732 Ry :2S 002: 2S -108.457633542 Ry :2PP002: 2P* -96.814224478 Ry :2P 002: 2P -94.126934935 Ry :3S 002: 3S -13.214229081 Ry :3PP002: 3P* -9.303169767 Ry :3P 002: 3P -8.934109066 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.718 0.000 0.000 58.718 :1S 003: 1S -75.265996374 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838939 0.000000 14883.122189 14888.961128 :RTO002: 2 39.082801 0.000000 34991.585329 35030.668130 :RTO003: 3 50.244185 0.000000 823.004818 873.249003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1066945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000903 :DIS : CHARGE DISTANCE ( 0.0004342 for atom 1 spin 1) 0.0002284 :BIG check (qbig,qrms,qtot) 0.145D-03 0.193D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0000990 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001819 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 1.0167 Expected 0.0110 Next 0.0107 All 1.0159 :INFO : Bounds 0.852D-01 0.200D+00 0.931D+01 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.017 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.852D-01 0.107D-01 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.152D-03 ANGLE= 157.2 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.779D-03 ANGLE= 161.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.867 0.000 0.000 -117.867 partial forces :FOR003: 3.ATOM 97.876 0.000 0.000 -97.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.867 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.876 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.876000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30677E+00 :EFG001: EFG = 0.17429 *10**21 V / m**2 V20 TOT/SRF= 0.15094 -0.01912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08714 0.00000 0.00000 -0.08714 0.00000 0.00000 0.00000 -0.08714 0.00000 0.00000 -0.08714 0.00000 0.00000 0.00000 0.17429 0.00000 0.00000 0.17429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.75267 *10**21 V / m**2 V20 TOT/SRF= -1.51785 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87633 0.00000 0.00000 0.87633 0.00000 0.00000 0.00000 0.87633 0.00000 0.00000 0.87633 0.00000 0.00000 0.00000 -1.75267 0.00000 0.00000 -1.75267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40410E+00 :EFG003: EFG = -0.51169 *10**21 V / m**2 V20 TOT/SRF= -0.44313 -0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 0.25584 0.00000 0.00000 0.25584 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.243 0.000 0.000 -544.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.604 0.000 0.000 -156.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4182311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275065E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1275065E-01 :DEN : DENSITY INTEGRALS = -6269.138233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41195 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01845 0.41195 -0.39350 v5,v5c,v5x -1.31609 -0.56194 -0.75415 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971163 -3.5971163 -3.5919133 -3.5919133 -3.5867971 :EIG00006: -3.5856625 -3.4738600 -3.4735789 -2.2207317 -2.2206167 :EIG00011: -2.2200228 -2.2200015 -2.2199772 -2.2199772 -2.2198869 :EIG00016: -2.2198869 -2.2189912 -2.2189530 -1.4116612 -1.4116612 :EIG00021: -1.4104303 -1.4100738 -1.4100738 -1.4087872 -0.5270392 :EIG00026: -0.4353815 -0.0143220 0.0531823 0.0978463 0.0978463 :EIG00031: 0.1387250 0.1766089 0.1766089 0.2460260 0.2479399 :EIG00036: 0.2868720 0.3135968 0.3135968 0.3299608 0.4281174 :EIG00041: 0.4752768 0.5164025 0.5164025 0.6300832 0.6611705 :EIG00046: 0.7265924 0.7983127 0.7983127 0.8242958 0.9734803 :EIG00051: 1.0542197 1.1097726 1.1259689 1.1259689 1.1567167 :EIG00056: 1.1567167 1.2009986 1.2391464 1.2898310 1.4046546 :EIG00061: 1.4046546 1.4630443 1.4630443 1.4714365 1.5007890 :EIG00066: 1.5787685 1.5994167 1.6441889 1.6441889 1.7027816 :EIG00071: 1.7305940 1.8856620 1.9289759 1.9375043 1.9375043 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083828 0.136473 2.00000000 :BAN00031: 31 0.107413 0.179210 2.00000000 :BAN00032: 32 0.126244 0.179210 2.00000000 :BAN00033: 33 0.158856 0.212203 2.00000000 :BAN00034: 34 0.182635 0.247287 2.00000000 :BAN00035: 35 0.188313 0.284182 2.00000000 :BAN00036: 36 0.189533 0.286878 2.00000000 :BAN00037: 37 0.238576 0.315398 1.92228022 :BAN00038: 38 0.238576 0.315834 1.89215631 :BAN00039: 39 0.268327 0.406324 0.10467443 :BAN00040: 40 0.268523 0.429861 0.08088904 :BAN00041: 41 0.351702 0.512974 0.00000000 :BAN00042: 42 0.351702 0.516402 0.00000000 :BAN00043: 43 0.515075 0.681175 0.00000000 :BAN00044: 44 0.538898 0.751362 0.00000000 :BAN00045: 45 0.615267 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3181 0.0000 1.3393 1.2602 1.2030 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1459 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.303829 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1005 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727275 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490239 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984790689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492509291 Ry :2S 001: 2S -59.416094538 Ry :2PP001: 2P* -51.118370475 Ry :2P 001: 2P -50.200942216 Ry :3S 001: 3S -6.085387926 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.386 0.000 0.000 426.386 :1S 002: 1S -860.325514425 Ry :2S 002: 2S -108.457633985 Ry :2PP002: 2P* -96.814224949 Ry :2P 002: 2P -94.126935402 Ry :3S 002: 3S -13.214229538 Ry :3PP002: 3P* -9.303170221 Ry :3P 002: 3P -8.934109520 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.722 0.000 0.000 58.722 :1S 003: 1S -75.265997662 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838922 0.000000 14883.122205 14888.961127 :RTO002: 2 39.082811 0.000000 34991.585351 35030.668161 :RTO003: 3 50.244203 0.000000 823.004807 873.249010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1066891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000926 :DIS : CHARGE DISTANCE ( 0.0004456 for atom 1 spin 1) 0.0002343 :BIG check (qbig,qrms,qtot) 0.149D-03 0.198D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0001014 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001865 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 1.0249 Expected 0.0107 Next 0.0156 All 1.0250 :INFO : Bounds 0.831D-01 0.200D+00 0.640D+01 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 1.025 PRED 0.011 NEXT 0.016 :INFO : DMIXM and Projections 0.831D-01 0.156D-01 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.152D-03 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.779D-03 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.857 0.000 0.000 -117.857 partial forces :FOR003: 3.ATOM 97.882 0.000 0.000 -97.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.857 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.857000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.882000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30674E+00 :EFG001: EFG = 0.18204 *10**21 V / m**2 V20 TOT/SRF= 0.15765 -0.01911 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09102 0.00000 0.00000 -0.09102 0.00000 0.00000 0.00000 -0.09102 0.00000 0.00000 -0.09102 0.00000 0.00000 0.00000 0.18204 0.00000 0.00000 0.18204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74799 *10**21 V / m**2 V20 TOT/SRF= -1.51380 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87399 0.00000 0.00000 0.87399 0.00000 0.00000 0.00000 0.87399 0.00000 0.00000 0.87399 0.00000 0.00000 0.00000 -1.74799 0.00000 0.00000 -1.74799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51152 *10**21 V / m**2 V20 TOT/SRF= -0.44299 -0.02420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 0.25576 0.00000 0.00000 0.25576 0.00000 0.00000 0.00000 -0.51152 0.00000 0.00000 -0.51152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.402 0.000 0.000 -544.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.519 0.000 0.000 -156.519 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181466E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4181466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274856E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274856E-01 :DEN : DENSITY INTEGRALS = -6269.138637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41197 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41197 -0.39351 v5,v5c,v5x -1.31610 -0.56194 -0.75416 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5971091 -3.5971091 -3.5919060 -3.5919060 -3.5868295 :EIG00006: -3.5856949 -3.4738482 -3.4735671 -2.2207260 -2.2206111 :EIG00011: -2.2200171 -2.2199957 -2.2199728 -2.2199728 -2.2198825 :EIG00016: -2.2198825 -2.2189872 -2.2189490 -1.4116492 -1.4116492 :EIG00021: -1.4104196 -1.4100617 -1.4100617 -1.4087765 -0.5270455 :EIG00026: -0.4353846 -0.0143253 0.0531823 0.0978321 0.0978321 :EIG00031: 0.1387275 0.1765979 0.1765979 0.2460043 0.2479251 :EIG00036: 0.2868808 0.3135830 0.3135830 0.3299693 0.4281187 :EIG00041: 0.4752773 0.5163969 0.5163969 0.6300831 0.6611626 :EIG00046: 0.7265850 0.7983160 0.7983160 0.8242919 0.9734799 :EIG00051: 1.0542244 1.1097741 1.1259610 1.1259610 1.1567188 :EIG00056: 1.1567188 1.2010001 1.2391421 1.2898412 1.4046561 :EIG00061: 1.4046561 1.4630404 1.4630404 1.4714350 1.5007773 :EIG00066: 1.5787705 1.5994071 1.6441946 1.6441946 1.7027803 :EIG00071: 1.7305960 1.8856592 1.9289758 1.9375057 1.9375057 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083825 0.136470 2.00000000 :BAN00031: 31 0.107402 0.179207 2.00000000 :BAN00032: 32 0.126235 0.179207 2.00000000 :BAN00033: 33 0.158850 0.212198 2.00000000 :BAN00034: 34 0.182623 0.247265 2.00000000 :BAN00035: 35 0.188296 0.284167 2.00000000 :BAN00036: 36 0.189519 0.286887 2.00000000 :BAN00037: 37 0.238561 0.315384 1.92230562 :BAN00038: 38 0.238561 0.315820 1.89216504 :BAN00039: 39 0.268309 0.406319 0.10466792 :BAN00040: 40 0.268505 0.429862 0.08086142 :BAN00041: 41 0.351698 0.512968 0.00000000 :BAN00042: 42 0.351698 0.516397 0.00000000 :BAN00043: 43 0.515075 0.681177 0.00000000 :BAN00044: 44 0.538902 0.751360 0.00000000 :BAN00045: 45 0.615266 0.784068 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3393 1.2600 1.2029 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1460 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.291527 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0895 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.727657 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.490147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984785791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492503282 Ry :2S 001: 2S -59.416086709 Ry :2PP001: 2P* -51.118362648 Ry :2P 001: 2P -50.200934394 Ry :3S 001: 3S -6.085392753 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.465 0.000 0.000 426.465 :1S 002: 1S -860.325506442 Ry :2S 002: 2S -108.457628156 Ry :2PP002: 2P* -96.814218867 Ry :2P 002: 2P -94.126929355 Ry :3S 002: 3S -13.214224236 Ry :3PP002: 3P* -9.303164957 Ry :3P 002: 3P -8.934104268 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265987165 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839064 0.000000 14883.122043 14888.961108 :RTO002: 2 39.082718 0.000000 34991.585244 35030.667962 :RTO003: 3 50.244049 0.000000 823.004877 873.248925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5776512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2549196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0003561 for atom 1 spin 1) 0.0001853 :BIG check (qbig,qrms,qtot) 0.119D-03 0.157D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00426 DISTAN 0.0000809 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0001499 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.8011 Expected 0.0156 Next 0.0528 All 0.8037 :INFO : Bounds 0.103D+00 0.200D+00 0.189D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.483 RED 0.801 PRED 0.016 NEXT 0.053 :INFO : DMIXM and Projections 0.103D+00 0.528D-01 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.170D-03 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.556D-02 |PRATT|= 0.783D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.937 0.000 0.000 -117.937 partial forces :FOR003: 3.ATOM 97.829 0.000 0.000 -97.829 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.937 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.829 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.829000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21235 *10**21 V / m**2 V20 TOT/SRF= 0.18390 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10617 0.00000 0.00000 -0.10617 0.00000 0.00000 0.00000 -0.10617 0.00000 0.00000 -0.10617 0.00000 0.00000 0.00000 0.21235 0.00000 0.00000 0.21235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.72991 *10**21 V / m**2 V20 TOT/SRF= -1.49814 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86495 0.00000 0.00000 0.86495 0.00000 0.00000 0.00000 0.86495 0.00000 0.00000 0.86495 0.00000 0.00000 0.00000 -1.72991 0.00000 0.00000 -1.72991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51087 *10**21 V / m**2 V20 TOT/SRF= -0.44242 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25543 0.00000 0.00000 0.25543 0.00000 0.00000 0.00000 0.25543 0.00000 0.00000 0.25543 0.00000 0.00000 0.00000 -0.51087 0.00000 0.00000 -0.51087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.055 0.000 0.000 -545.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.177 0.000 0.000 -156.177 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274035E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274035E-01 :DEN : DENSITY INTEGRALS = -6269.140342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41207 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970756 -3.5970756 -3.5918721 -3.5918721 -3.5869565 :EIG00006: -3.5858220 -3.4738019 -3.4735208 -2.2207060 -2.2205911 :EIG00011: -2.2199967 -2.2199754 -2.2199574 -2.2199574 -2.2198672 :EIG00016: -2.2198672 -2.2189734 -2.2189352 -1.4116018 -1.4116018 :EIG00021: -1.4103773 -1.4100144 -1.4100144 -1.4087342 -0.5270714 :EIG00026: -0.4353976 -0.0143383 0.0531840 0.0977764 0.0977764 :EIG00031: 0.1387408 0.1765543 0.1765543 0.2459198 0.2478679 :EIG00036: 0.2869197 0.3135291 0.3135291 0.3300072 0.4281243 :EIG00041: 0.4752788 0.5163750 0.5163750 0.6300838 0.6611314 :EIG00046: 0.7265550 0.7983291 0.7983291 0.8242760 0.9734794 :EIG00051: 1.0542438 1.1097800 1.1259292 1.1259292 1.1567269 :EIG00056: 1.1567269 1.2010058 1.2391239 1.2898814 1.4046619 :EIG00061: 1.4046619 1.4630244 1.4630244 1.4714296 1.5007306 :EIG00066: 1.5787788 1.5993681 1.6442173 1.6442173 1.7027754 :EIG00071: 1.7306041 1.8856479 1.9289750 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136459 2.00000000 :BAN00031: 31 0.107360 0.179196 2.00000000 :BAN00032: 32 0.126201 0.179196 2.00000000 :BAN00033: 33 0.158827 0.212182 2.00000000 :BAN00034: 34 0.182576 0.247182 2.00000000 :BAN00035: 35 0.188233 0.284112 2.00000000 :BAN00036: 36 0.189467 0.286926 2.00000000 :BAN00037: 37 0.238500 0.315330 1.92241098 :BAN00038: 38 0.238500 0.315766 1.89220417 :BAN00039: 39 0.268240 0.406303 0.10464568 :BAN00040: 40 0.268437 0.429868 0.08075362 :BAN00041: 41 0.351684 0.512948 0.00000000 :BAN00042: 42 0.351684 0.516375 0.00000000 :BAN00043: 43 0.515074 0.681185 0.00000000 :BAN00044: 44 0.538919 0.751349 0.00000000 :BAN00045: 45 0.615261 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2153 0.0277 2.1325 4.3182 0.0000 1.3397 1.2595 1.2026 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0993 6.1461 0.2257 0.0217 0.1444 :VZZ001: EFG INSIDE SPHERE 1 = 0.241636 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1987 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.0895 1.6123 0.1004 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.729194 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0943 0.1146 0.1283 0.0394 0.1526 0.0059 0.1486 :VZZ003: EFG INSIDE SPHERE 3 = -0.489796 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984746943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8102930471 = 26.1191734984 sum_i Sigma_oo(i)*n(i)/2= 81.5760947487 *n/2= 81.5888947065 :EORB -0.702441549316 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492468203 Ry :2S 001: 2S -59.416047219 Ry :2PP001: 2P* -51.118322750 Ry :2P 001: 2P -50.200894552 Ry :3S 001: 3S -6.085408133 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.790 0.000 0.000 426.790 :1S 002: 1S -860.325479195 Ry :2S 002: 2S -108.457608486 Ry :2PP002: 2P* -96.814198344 Ry :2P 002: 2P -94.126908953 Ry :3S 002: 3S -13.214205531 Ry :3PP002: 3P* -9.303146381 Ry :3P 002: 3P -8.934085722 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.564 0.000 0.000 58.564 :1S 003: 1S -75.265946191 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839636 0.000000 14883.121669 14888.961305 :RTO002: 2 39.082374 0.000000 34991.584464 35030.666838 :RTO003: 3 50.243445 0.000000 823.005137 873.248581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0000242 for atom 1 spin 1) 0.0000170 :BIG check (qbig,qrms,qtot) 0.805D-05 0.130D-04 0.170D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000091 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0000061 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.0841 Expected 0.0528 Next 0.9975 All 0.0454 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 0.084 PRED 0.053 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.168D-04 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.344D-04 ANGLE= 6.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.893966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.265 0.000 0.000 -118.265 partial forces :FOR003: 3.ATOM 97.613 0.000 0.000 -97.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.265 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.265000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.613000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.21167 *10**21 V / m**2 V20 TOT/SRF= 0.18331 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10583 0.00000 0.00000 -0.10583 0.00000 0.00000 0.00000 -0.10583 0.00000 0.00000 -0.10583 0.00000 0.00000 0.00000 0.21167 0.00000 0.00000 0.21167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73043 *10**21 V / m**2 V20 TOT/SRF= -1.49860 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86522 0.00000 0.00000 0.86522 0.00000 0.00000 0.00000 0.86522 0.00000 0.00000 0.86522 0.00000 0.00000 0.00000 -1.73043 0.00000 0.00000 -1.73043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51088 *10**21 V / m**2 V20 TOT/SRF= -0.44243 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 -0.51088 0.00000 0.00000 -0.51088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.062 0.000 0.000 -545.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.169 0.000 0.000 -156.169 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177984E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177984E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904656E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274042E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274042E-01 :DEN : DENSITY INTEGRALS = -6269.140327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41207 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970756 -3.5970756 -3.5918722 -3.5918722 -3.5869567 :EIG00006: -3.5858221 -3.4738021 -3.4735209 -2.2207067 -2.2205917 :EIG00011: -2.2199974 -2.2199760 -2.2199578 -2.2199578 -2.2198676 :EIG00016: -2.2198676 -2.2189738 -2.2189356 -1.4116020 -1.4116020 :EIG00021: -1.4103775 -1.4100146 -1.4100146 -1.4087344 -0.5270715 :EIG00026: -0.4353977 -0.0143381 0.0531840 0.0977762 0.0977762 :EIG00031: 0.1387408 0.1765542 0.1765542 0.2459196 0.2478680 :EIG00036: 0.2869197 0.3135290 0.3135290 0.3300072 0.4281246 :EIG00041: 0.4752790 0.5163749 0.5163749 0.6300838 0.6611315 :EIG00046: 0.7265549 0.7983294 0.7983294 0.8242762 0.9734799 :EIG00051: 1.0542440 1.1097803 1.1259292 1.1259292 1.1567272 :EIG00056: 1.1567272 1.2010059 1.2391238 1.2898818 1.4046622 :EIG00061: 1.4046622 1.4630245 1.4630245 1.4714298 1.5007305 :EIG00066: 1.5787792 1.5993680 1.6442176 1.6442176 1.7027757 :EIG00071: 1.7306044 1.8856480 1.9289751 1.9375113 1.9375113 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083816 0.136459 2.00000000 :BAN00031: 31 0.107360 0.179196 2.00000000 :BAN00032: 32 0.126201 0.179196 2.00000000 :BAN00033: 33 0.158827 0.212182 2.00000000 :BAN00034: 34 0.182576 0.247182 2.00000000 :BAN00035: 35 0.188233 0.284112 2.00000000 :BAN00036: 36 0.189467 0.286926 2.00000000 :BAN00037: 37 0.238500 0.315330 1.92241124 :BAN00038: 38 0.238500 0.315766 1.89220449 :BAN00039: 39 0.268240 0.406303 0.10464590 :BAN00040: 40 0.268436 0.429868 0.08075357 :BAN00041: 41 0.351684 0.512948 0.00000000 :BAN00042: 42 0.351684 0.516375 0.00000000 :BAN00043: 43 0.515074 0.681185 0.00000000 :BAN00044: 44 0.538920 0.751349 0.00000000 :BAN00045: 45 0.615261 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193662 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741371 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254791 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985350372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492466099 Ry :2S 001: 2S -59.416046171 Ry :2PP001: 2P* -51.118321555 Ry :2P 001: 2P -50.200893370 Ry :3S 001: 3S -6.085408223 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.794 0.000 0.000 426.794 :1S 002: 1S -860.325480216 Ry :2S 002: 2S -108.457609087 Ry :2PP002: 2P* -96.814198999 Ry :2P 002: 2P -94.126909601 Ry :3S 002: 3S -13.214206087 Ry :3PP002: 3P* -9.303146936 Ry :3P 002: 3P -8.934086278 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.563 0.000 0.000 58.563 :1S 003: 1S -75.265946825 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839130 0.000000 14883.121614 14888.960744 :RTO002: 2 39.080489 0.000000 34991.584486 35030.664975 :RTO003: 3 50.243203 0.000000 823.005105 873.248309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000793 :DIS : CHARGE DISTANCE ( 0.0003694 for atom 1 spin 1) 0.0002049 :BIG check (qbig,qrms,qtot) 0.123D-03 0.168D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0001178 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002456 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 30.0948 Expected 0.9975 Next 0.0278 All 35.8510 :INFO : Bounds 0.501D-01 0.200D+00 0.360D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 30.095 PRED 0.998 NEXT 0.028 :INFO : DMIXM and Projections 0.501D-01 0.278D-01 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.110D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.835D-04 |PRATT|= 0.617D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.268 0.000 0.000 -118.268 partial forces :FOR003: 3.ATOM 97.606 0.000 0.000 -97.606 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.268 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.268000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.606000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.21160 *10**21 V / m**2 V20 TOT/SRF= 0.18325 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10580 0.00000 0.00000 -0.10580 0.00000 0.00000 0.00000 -0.10580 0.00000 0.00000 -0.10580 0.00000 0.00000 0.00000 0.21160 0.00000 0.00000 0.21160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10473E+00 :EFG002: EFG = -1.73042 *10**21 V / m**2 V20 TOT/SRF= -1.49859 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86521 0.00000 0.00000 0.86521 0.00000 0.00000 0.00000 0.86521 0.00000 0.00000 0.86521 0.00000 0.00000 0.00000 -1.73042 0.00000 0.00000 -1.73042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51088 *10**21 V / m**2 V20 TOT/SRF= -0.44244 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 0.25544 0.00000 0.00000 0.25544 0.00000 0.00000 0.00000 -0.51088 0.00000 0.00000 -0.51088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.049 0.000 0.000 -545.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.178 0.000 0.000 -156.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274050E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274050E-01 :DEN : DENSITY INTEGRALS = -6269.140320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01850 0.41207 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970759 -3.5970759 -3.5918725 -3.5918725 -3.5869546 :EIG00006: -3.5858201 -3.4738026 -3.4735215 -2.2207066 -2.2205917 :EIG00011: -2.2199974 -2.2199760 -2.2199578 -2.2199578 -2.2198676 :EIG00016: -2.2198676 -2.2189738 -2.2189356 -1.4116026 -1.4116026 :EIG00021: -1.4103780 -1.4100152 -1.4100152 -1.4087349 -0.5270711 :EIG00026: -0.4353975 -0.0143380 0.0531840 0.0977772 0.0977772 :EIG00031: 0.1387408 0.1765550 0.1765550 0.2459210 0.2478689 :EIG00036: 0.2869193 0.3135299 0.3135299 0.3300068 0.4281244 :EIG00041: 0.4752789 0.5163753 0.5163753 0.6300838 0.6611319 :EIG00046: 0.7265553 0.7983291 0.7983291 0.8242763 0.9734797 :EIG00051: 1.0542436 1.1097800 1.1259297 1.1259297 1.1567270 :EIG00056: 1.1567270 1.2010057 1.2391241 1.2898810 1.4046620 :EIG00061: 1.4046620 1.4630247 1.4630247 1.4714298 1.5007313 :EIG00066: 1.5787789 1.5993686 1.6442171 1.6442171 1.7027756 :EIG00071: 1.7306041 1.8856482 1.9289751 1.9375110 1.9375110 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136459 2.00000000 :BAN00031: 31 0.107360 0.179197 2.00000000 :BAN00032: 32 0.126202 0.179197 2.00000000 :BAN00033: 33 0.158827 0.212183 2.00000000 :BAN00034: 34 0.182577 0.247183 2.00000000 :BAN00035: 35 0.188234 0.284113 2.00000000 :BAN00036: 36 0.189468 0.286925 2.00000000 :BAN00037: 37 0.238501 0.315331 1.92240606 :BAN00038: 38 0.238501 0.315767 1.89219900 :BAN00039: 39 0.268242 0.406304 0.10464219 :BAN00040: 40 0.268438 0.429868 0.08075266 :BAN00041: 41 0.351684 0.512948 0.00000000 :BAN00042: 42 0.351684 0.516375 0.00000000 :BAN00043: 43 0.515074 0.681185 0.00000000 :BAN00044: 44 0.538919 0.751349 0.00000000 :BAN00045: 45 0.615261 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4181 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.194382 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741361 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488939 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985339259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492467368 Ry :2S 001: 2S -59.416046969 Ry :2PP001: 2P* -51.118322431 Ry :2P 001: 2P -50.200894240 Ry :3S 001: 3S -6.085407767 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.787 0.000 0.000 426.787 :1S 002: 1S -860.325480081 Ry :2S 002: 2S -108.457609065 Ry :2PP002: 2P* -96.814198960 Ry :2P 002: 2P -94.126909564 Ry :3S 002: 3S -13.214206087 Ry :3PP002: 3P* -9.303146935 Ry :3P 002: 3P -8.934086276 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.565 0.000 0.000 58.565 :1S 003: 1S -75.265947094 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839122 0.000000 14883.121639 14888.960760 :RTO002: 2 39.080489 0.000000 34991.584494 35030.664983 :RTO003: 3 50.243211 0.000000 823.005117 873.248328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0003655 for atom 1 spin 1) 0.0002028 :BIG check (qbig,qrms,qtot) 0.122D-03 0.167D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00419 DISTAN 0.0001169 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002436 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 0.9920 Expected 0.0278 Next 0.0162 All 0.9919 :INFO : Bounds 0.505D-01 0.200D+00 0.618D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.149 RED 0.992 PRED 0.028 NEXT 0.016 :INFO : DMIXM and Projections 0.505D-01 0.162D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.111D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.617D-03 ANGLE= 140.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.262 0.000 0.000 -118.262 partial forces :FOR003: 3.ATOM 97.613 0.000 0.000 -97.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.262 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.262000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.613000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30664E+00 :EFG001: EFG = 0.20816 *10**21 V / m**2 V20 TOT/SRF= 0.18027 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10408 0.00000 0.00000 -0.10408 0.00000 0.00000 0.00000 -0.10408 0.00000 0.00000 -0.10408 0.00000 0.00000 0.00000 0.20816 0.00000 0.00000 0.20816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73310 *10**21 V / m**2 V20 TOT/SRF= -1.50091 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86655 0.00000 0.00000 0.86655 0.00000 0.00000 0.00000 0.86655 0.00000 0.00000 0.86655 0.00000 0.00000 0.00000 -1.73310 0.00000 0.00000 -1.73310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44249 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.112 0.000 0.000 -545.112 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.122 0.000 0.000 -156.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904430E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274062E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274062E-01 :DEN : DENSITY INTEGRALS = -6269.140246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970759 -3.5970759 -3.5918724 -3.5918724 -3.5869614 :EIG00006: -3.5858268 -3.4738022 -3.4735211 -2.2207097 -2.2205947 :EIG00011: -2.2200004 -2.2199791 -2.2199598 -2.2199598 -2.2198696 :EIG00016: -2.2198696 -2.2189754 -2.2189372 -1.4116023 -1.4116023 :EIG00021: -1.4103776 -1.4100149 -1.4100149 -1.4087346 -0.5270722 :EIG00026: -0.4353983 -0.0143369 0.0531844 0.0977739 0.0977739 :EIG00031: 0.1387406 0.1765525 0.1765525 0.2459165 0.2478666 :EIG00036: 0.2869199 0.3135268 0.3135268 0.3300073 0.4281259 :EIG00041: 0.4752804 0.5163735 0.5163735 0.6300835 0.6611312 :EIG00046: 0.7265537 0.7983316 0.7983316 0.8242769 0.9734832 :EIG00051: 1.0542460 1.1097822 1.1259287 1.1259287 1.1567288 :EIG00056: 1.1567288 1.2010063 1.2391229 1.2898848 1.4046635 :EIG00061: 1.4046635 1.4630242 1.4630242 1.4714313 1.5007290 :EIG00066: 1.5787811 1.5993665 1.6442201 1.6442201 1.7027776 :EIG00071: 1.7306065 1.8856485 1.9289759 1.9375129 1.9375129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136458 2.00000000 :BAN00031: 31 0.107358 0.179198 2.00000000 :BAN00032: 32 0.126200 0.179198 2.00000000 :BAN00033: 33 0.158826 0.212181 2.00000000 :BAN00034: 34 0.182574 0.247179 2.00000000 :BAN00035: 35 0.188230 0.284110 2.00000000 :BAN00036: 36 0.189465 0.286926 2.00000000 :BAN00037: 37 0.238498 0.315327 1.92241077 :BAN00038: 38 0.238498 0.315764 1.89220122 :BAN00039: 39 0.268237 0.406303 0.10464126 :BAN00040: 40 0.268434 0.429869 0.08074675 :BAN00041: 41 0.351683 0.512946 0.00000000 :BAN00042: 42 0.351683 0.516373 0.00000000 :BAN00043: 43 0.515075 0.681187 0.00000000 :BAN00044: 44 0.538923 0.751350 0.00000000 :BAN00045: 45 0.615261 0.784047 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.192195 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741145 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985451155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492454398 Ry :2S 001: 2S -59.416040636 Ry :2PP001: 2P* -51.118315147 Ry :2P 001: 2P -50.200887042 Ry :3S 001: 3S -6.085409915 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.822 0.000 0.000 426.822 :1S 002: 1S -860.325485510 Ry :2S 002: 2S -108.457612001 Ry :2PP002: 2P* -96.814202224 Ry :2P 002: 2P -94.126912782 Ry :3S 002: 3S -13.214208608 Ry :3PP002: 3P* -9.303149454 Ry :3P 002: 3P -8.934088803 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.553 0.000 0.000 58.553 :1S 003: 1S -75.265949749 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839144 0.000000 14883.121377 14888.960521 :RTO002: 2 39.080538 0.000000 34991.584485 35030.665023 :RTO003: 3 50.243209 0.000000 823.004930 873.248139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477548 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0003855 for atom 1 spin 1) 0.0002086 :BIG check (qbig,qrms,qtot) 0.128D-03 0.174D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00423 DISTAN 0.0001192 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002511 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.0256 Expected 0.0162 Next 0.0097 All 1.0304 :INFO : Bounds 0.490D-01 0.200D+00 0.103D+02 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 1.026 PRED 0.016 NEXT 0.010 :INFO : DMIXM and Projections 0.490D-01 0.971D-02 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.110D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.540D-04 |PRATT|= 0.617D-03 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479316 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.290 0.000 0.000 -118.290 partial forces :FOR003: 3.ATOM 97.569 0.000 0.000 -97.569 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.290 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.569 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.290000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.569000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20697 *10**21 V / m**2 V20 TOT/SRF= 0.17924 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10349 0.00000 0.00000 -0.10349 0.00000 0.00000 0.00000 -0.10349 0.00000 0.00000 -0.10349 0.00000 0.00000 0.00000 0.20697 0.00000 0.00000 0.20697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73389 *10**21 V / m**2 V20 TOT/SRF= -1.50159 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86695 0.00000 0.00000 0.86695 0.00000 0.00000 0.00000 0.86695 0.00000 0.00000 0.86695 0.00000 0.00000 0.00000 -1.73389 0.00000 0.00000 -1.73389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51097 *10**21 V / m**2 V20 TOT/SRF= -0.44251 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51097 0.00000 0.00000 -0.51097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.108 0.000 0.000 -545.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.119 0.000 0.000 -156.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274078E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274078E-01 :DEN : DENSITY INTEGRALS = -6269.140256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970757 -3.5970757 -3.5918722 -3.5918722 -3.5869601 :EIG00006: -3.5858255 -3.4738030 -3.4735219 -2.2207103 -2.2205953 :EIG00011: -2.2200011 -2.2199797 -2.2199602 -2.2199602 -2.2198700 :EIG00016: -2.2198700 -2.2189757 -2.2189375 -1.4116031 -1.4116031 :EIG00021: -1.4103784 -1.4100157 -1.4100157 -1.4087353 -0.5270718 :EIG00026: -0.4353981 -0.0143364 0.0531848 0.0977746 0.0977746 :EIG00031: 0.1387409 0.1765530 0.1765530 0.2459175 0.2478674 :EIG00036: 0.2869200 0.3135274 0.3135274 0.3300075 0.4281262 :EIG00041: 0.4752807 0.5163737 0.5163737 0.6300837 0.6611317 :EIG00046: 0.7265540 0.7983319 0.7983319 0.8242774 0.9734838 :EIG00051: 1.0542462 1.1097826 1.1259292 1.1259292 1.1567291 :EIG00056: 1.1567291 1.2010064 1.2391231 1.2898848 1.4046637 :EIG00061: 1.4046637 1.4630244 1.4630244 1.4714317 1.5007296 :EIG00066: 1.5787815 1.5993669 1.6442203 1.6442203 1.7027781 :EIG00071: 1.7306068 1.8856488 1.9289761 1.9375132 1.9375132 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136458 2.00000000 :BAN00031: 31 0.107358 0.179198 2.00000000 :BAN00032: 32 0.126200 0.179198 2.00000000 :BAN00033: 33 0.158826 0.212182 2.00000000 :BAN00034: 34 0.182575 0.247180 2.00000000 :BAN00035: 35 0.188231 0.284111 2.00000000 :BAN00036: 36 0.189465 0.286926 2.00000000 :BAN00037: 37 0.238499 0.315328 1.92240996 :BAN00038: 38 0.238499 0.315764 1.89220091 :BAN00039: 39 0.268238 0.406303 0.10464159 :BAN00040: 40 0.268434 0.429869 0.08074754 :BAN00041: 41 0.351683 0.512946 0.00000000 :BAN00042: 42 0.351683 0.516374 0.00000000 :BAN00043: 43 0.515076 0.681187 0.00000000 :BAN00044: 44 0.538923 0.751350 0.00000000 :BAN00045: 45 0.615262 0.784047 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.192531 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2120 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741096 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488938 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985452086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492451600 Ry :2S 001: 2S -59.416039159 Ry :2PP001: 2P* -51.118313494 Ry :2P 001: 2P -50.200885405 Ry :3S 001: 3S -6.085409391 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.820 0.000 0.000 426.820 :1S 002: 1S -860.325486657 Ry :2S 002: 2S -108.457612565 Ry :2PP002: 2P* -96.814202863 Ry :2P 002: 2P -94.126913410 Ry :3S 002: 3S -13.214209133 Ry :3PP002: 3P* -9.303149979 Ry :3P 002: 3P -8.934089330 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.553 0.000 0.000 58.553 :1S 003: 1S -75.265950917 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839138 0.000000 14883.121330 14888.960467 :RTO002: 2 39.080552 0.000000 34991.584486 35030.665038 :RTO003: 3 50.243220 0.000000 823.004888 873.248108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477564 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547882 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479316 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000779 :DIS : CHARGE DISTANCE ( 0.0003841 for atom 1 spin 1) 0.0002064 :BIG check (qbig,qrms,qtot) 0.128D-03 0.172D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0001188 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002508 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.9976 Expected 0.0097 Next 0.0053 All 0.9987 :INFO : Bounds 0.491D-01 0.200D+00 0.190D+02 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.200 RED 0.998 PRED 0.010 NEXT 0.005 :INFO : DMIXM and Projections 0.491D-01 0.527D-02 :DIRP : |BROYD|= 0.111D-04 |PRATT|= 0.111D-03 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.338D-04 |PRATT|= 0.617D-03 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.288 0.000 0.000 -118.288 partial forces :FOR003: 3.ATOM 97.566 0.000 0.000 -97.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.288 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.288000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.566000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20637 *10**21 V / m**2 V20 TOT/SRF= 0.17872 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10318 0.00000 0.00000 -0.10318 0.00000 0.00000 0.00000 -0.10318 0.00000 0.00000 -0.10318 0.00000 0.00000 0.00000 0.20637 0.00000 0.00000 0.20637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73419 *10**21 V / m**2 V20 TOT/SRF= -1.50185 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86709 0.00000 0.00000 0.86709 0.00000 0.00000 0.00000 0.86709 0.00000 0.00000 0.86709 0.00000 0.00000 0.00000 -1.73419 0.00000 0.00000 -1.73419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51099 *10**21 V / m**2 V20 TOT/SRF= -0.44253 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51099 0.00000 0.00000 -0.51099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.097 0.000 0.000 -545.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.124 0.000 0.000 -156.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274087E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274087E-01 :DEN : DENSITY INTEGRALS = -6269.140326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970750 -3.5970750 -3.5918716 -3.5918716 -3.5869586 :EIG00006: -3.5858241 -3.4738036 -3.4735225 -2.2207099 -2.2205950 :EIG00011: -2.2200007 -2.2199794 -2.2199598 -2.2199598 -2.2198696 :EIG00016: -2.2198696 -2.2189752 -2.2189370 -1.4116037 -1.4116037 :EIG00021: -1.4103789 -1.4100163 -1.4100163 -1.4087358 -0.5270712 :EIG00026: -0.4353976 -0.0143360 0.0531854 0.0977755 0.0977755 :EIG00031: 0.1387416 0.1765538 0.1765538 0.2459187 0.2478683 :EIG00036: 0.2869207 0.3135283 0.3135283 0.3300081 0.4281264 :EIG00041: 0.4752808 0.5163743 0.5163743 0.6300842 0.6611323 :EIG00046: 0.7265544 0.7983320 0.7983320 0.8242778 0.9734841 :EIG00051: 1.0542463 1.1097828 1.1259298 1.1259298 1.1567292 :EIG00056: 1.1567292 1.2010065 1.2391234 1.2898844 1.4046637 :EIG00061: 1.4046637 1.4630247 1.4630247 1.4714320 1.5007303 :EIG00066: 1.5787816 1.5993673 1.6442201 1.6442201 1.7027784 :EIG00071: 1.7306069 1.8856491 1.9289762 1.9375133 1.9375133 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136459 2.00000000 :BAN00031: 31 0.107359 0.179198 2.00000000 :BAN00032: 32 0.126201 0.179198 2.00000000 :BAN00033: 33 0.158827 0.212182 2.00000000 :BAN00034: 34 0.182576 0.247181 2.00000000 :BAN00035: 35 0.188232 0.284112 2.00000000 :BAN00036: 36 0.189466 0.286927 2.00000000 :BAN00037: 37 0.238500 0.315329 1.92240924 :BAN00038: 38 0.238500 0.315765 1.89220053 :BAN00039: 39 0.268239 0.406304 0.10464190 :BAN00040: 40 0.268435 0.429870 0.08074833 :BAN00041: 41 0.351684 0.512947 0.00000000 :BAN00042: 42 0.351684 0.516374 0.00000000 :BAN00043: 43 0.515076 0.681187 0.00000000 :BAN00044: 44 0.538923 0.751350 0.00000000 :BAN00045: 45 0.615262 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.192774 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741049 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488944 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985421406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492450350 Ry :2S 001: 2S -59.416038166 Ry :2PP001: 2P* -51.118312467 Ry :2P 001: 2P -50.200884381 Ry :3S 001: 3S -6.085408494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.815 0.000 0.000 426.815 :1S 002: 1S -860.325486263 Ry :2S 002: 2S -108.457612017 Ry :2PP002: 2P* -96.814202332 Ry :2P 002: 2P -94.126912876 Ry :3S 002: 3S -13.214208717 Ry :3PP002: 3P* -9.303149566 Ry :3P 002: 3P -8.934088923 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.553 0.000 0.000 58.553 :1S 003: 1S -75.265951218 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839132 0.000000 14883.121316 14888.960448 :RTO002: 2 39.080550 0.000000 34991.584474 35030.665024 :RTO003: 3 50.243226 0.000000 823.004870 873.248096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0003806 for atom 1 spin 1) 0.0002041 :BIG check (qbig,qrms,qtot) 0.127D-03 0.171D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0001188 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002509 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 1.0003 Expected 0.0053 Next 0.0055 All 1.0004 :INFO : Bounds 0.491D-01 0.200D+00 0.182D+02 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 1.000 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.491D-01 0.551D-02 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.111D-03 ANGLE= 154.4 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.617D-03 ANGLE= 162.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.282 0.000 0.000 -118.282 partial forces :FOR003: 3.ATOM 97.571 0.000 0.000 -97.571 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.571 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.571000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20593 *10**21 V / m**2 V20 TOT/SRF= 0.17834 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10296 0.00000 0.00000 -0.10296 0.00000 0.00000 0.00000 -0.10296 0.00000 0.00000 -0.10296 0.00000 0.00000 0.00000 0.20593 0.00000 0.00000 0.20593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73414 *10**21 V / m**2 V20 TOT/SRF= -1.50181 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86707 0.00000 0.00000 0.86707 0.00000 0.00000 0.00000 0.86707 0.00000 0.00000 0.86707 0.00000 0.00000 0.00000 -1.73414 0.00000 0.00000 -1.73414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51100 *10**21 V / m**2 V20 TOT/SRF= -0.44254 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 0.25550 0.00000 0.00000 0.25550 0.00000 0.00000 0.00000 -0.51100 0.00000 0.00000 -0.51100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.101 0.000 0.000 -545.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.131 0.000 0.000 -156.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904341E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904341E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274084E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274084E-01 :DEN : DENSITY INTEGRALS = -6269.140443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75420 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970753 -3.5970753 -3.5918719 -3.5918719 -3.5869609 :EIG00006: -3.5858263 -3.4738029 -3.4735218 -2.2207075 -2.2205926 :EIG00011: -2.2199983 -2.2199769 -2.2199575 -2.2199575 -2.2198673 :EIG00016: -2.2198673 -2.2189730 -2.2189348 -1.4116029 -1.4116029 :EIG00021: -1.4103782 -1.4100155 -1.4100155 -1.4087351 -0.5270706 :EIG00026: -0.4353968 -0.0143359 0.0531856 0.0977750 0.0977750 :EIG00031: 0.1387415 0.1765537 0.1765537 0.2459176 0.2478674 :EIG00036: 0.2869208 0.3135276 0.3135276 0.3300080 0.4281268 :EIG00041: 0.4752813 0.5163742 0.5163742 0.6300845 0.6611323 :EIG00046: 0.7265548 0.7983322 0.7983322 0.8242780 0.9734843 :EIG00051: 1.0542467 1.1097832 1.1259300 1.1259300 1.1567295 :EIG00056: 1.1567295 1.2010068 1.2391238 1.2898846 1.4046639 :EIG00061: 1.4046639 1.4630248 1.4630248 1.4714323 1.5007303 :EIG00066: 1.5787816 1.5993674 1.6442203 1.6442203 1.7027788 :EIG00071: 1.7306072 1.8856494 1.9289764 1.9375135 1.9375135 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083818 0.136459 2.00000000 :BAN00031: 31 0.107359 0.179199 2.00000000 :BAN00032: 32 0.126201 0.179199 2.00000000 :BAN00033: 33 0.158827 0.212182 2.00000000 :BAN00034: 34 0.182575 0.247180 2.00000000 :BAN00035: 35 0.188232 0.284111 2.00000000 :BAN00036: 36 0.189466 0.286927 2.00000000 :BAN00037: 37 0.238499 0.315328 1.92241075 :BAN00038: 38 0.238499 0.315764 1.89220140 :BAN00039: 39 0.268238 0.406304 0.10464149 :BAN00040: 40 0.268434 0.429870 0.08074636 :BAN00041: 41 0.351684 0.512947 0.00000000 :BAN00042: 42 0.351684 0.516374 0.00000000 :BAN00043: 43 0.515076 0.681188 0.00000000 :BAN00044: 44 0.538923 0.751351 0.00000000 :BAN00045: 45 0.615262 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2160 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.192136 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621810.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741075 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488942 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985379181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492452228 Ry :2S 001: 2S -59.416039477 Ry :2PP001: 2P* -51.118313848 Ry :2P 001: 2P -50.200885756 Ry :3S 001: 3S -6.085409488 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.819 0.000 0.000 426.819 :1S 002: 1S -860.325483181 Ry :2S 002: 2S -108.457609066 Ry :2PP002: 2P* -96.814199361 Ry :2P 002: 2P -94.126909908 Ry :3S 002: 3S -13.214206287 Ry :3PP002: 3P* -9.303147151 Ry :3P 002: 3P -8.934086524 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.552 0.000 0.000 58.552 :1S 003: 1S -75.265949363 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839139 0.000000 14883.121323 14888.960462 :RTO002: 2 39.080519 0.000000 34991.584418 35030.664938 :RTO003: 3 50.243213 0.000000 823.004845 873.248058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001612 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000760 :DIS : CHARGE DISTANCE ( 0.0003888 for atom 1 spin 1) 0.0002087 :BIG check (qbig,qrms,qtot) 0.130D-03 0.175D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00427 DISTAN 0.0001212 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002559 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 1.0200 Expected 0.0055 Next 0.0056 All 1.0198 :INFO : Bounds 0.481D-01 0.200D+00 0.179D+02 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 1.020 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.481D-01 0.558D-02 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.112D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.617D-03 ANGLE= 17.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.282 0.000 0.000 -118.282 partial forces :FOR003: 3.ATOM 97.579 0.000 0.000 -97.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.579000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20640 *10**21 V / m**2 V20 TOT/SRF= 0.17875 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10320 0.00000 0.00000 -0.10320 0.00000 0.00000 0.00000 -0.10320 0.00000 0.00000 -0.10320 0.00000 0.00000 0.00000 0.20640 0.00000 0.00000 0.20640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73423 *10**21 V / m**2 V20 TOT/SRF= -1.50189 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86711 0.00000 0.00000 0.86711 0.00000 0.00000 0.00000 0.86711 0.00000 0.00000 0.86711 0.00000 0.00000 0.00000 -1.73423 0.00000 0.00000 -1.73423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.093 0.000 0.000 -545.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.124 0.000 0.000 -156.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274089E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274089E-01 :DEN : DENSITY INTEGRALS = -6269.140304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970750 -3.5970750 -3.5918716 -3.5918716 -3.5869579 :EIG00006: -3.5858233 -3.4738038 -3.4735227 -2.2207104 -2.2205954 :EIG00011: -2.2200011 -2.2199798 -2.2199602 -2.2199602 -2.2198699 :EIG00016: -2.2198699 -2.2189756 -2.2189374 -1.4116039 -1.4116039 :EIG00021: -1.4103791 -1.4100165 -1.4100165 -1.4087360 -0.5270713 :EIG00026: -0.4353977 -0.0143360 0.0531854 0.0977757 0.0977757 :EIG00031: 0.1387416 0.1765539 0.1765539 0.2459191 0.2478685 :EIG00036: 0.2869206 0.3135286 0.3135286 0.3300080 0.4281264 :EIG00041: 0.4752807 0.5163743 0.5163743 0.6300841 0.6611323 :EIG00046: 0.7265544 0.7983319 0.7983319 0.8242778 0.9734840 :EIG00051: 1.0542461 1.1097826 1.1259298 1.1259298 1.1567291 :EIG00056: 1.1567291 1.2010064 1.2391233 1.2898842 1.4046637 :EIG00061: 1.4046637 1.4630247 1.4630247 1.4714319 1.5007304 :EIG00066: 1.5787816 1.5993674 1.6442200 1.6442200 1.7027783 :EIG00071: 1.7306068 1.8856491 1.9289762 1.9375132 1.9375132 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083817 0.136459 2.00000000 :BAN00031: 31 0.107359 0.179198 2.00000000 :BAN00032: 32 0.126201 0.179198 2.00000000 :BAN00033: 33 0.158827 0.212183 2.00000000 :BAN00034: 34 0.182576 0.247181 2.00000000 :BAN00035: 35 0.188233 0.284112 2.00000000 :BAN00036: 36 0.189467 0.286927 2.00000000 :BAN00037: 37 0.238500 0.315329 1.92241331 :BAN00038: 38 0.238500 0.315765 1.89220645 :BAN00039: 39 0.268240 0.406304 0.10464723 :BAN00040: 40 0.268436 0.429870 0.08075232 :BAN00041: 41 0.351684 0.512947 0.00000000 :BAN00042: 42 0.351684 0.516374 0.00000000 :BAN00043: 43 0.515076 0.681187 0.00000000 :BAN00044: 44 0.538923 0.751350 0.00000000 :BAN00045: 45 0.615262 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193008 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741045 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985427775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492450138 Ry :2S 001: 2S -59.416038046 Ry :2PP001: 2P* -51.118312338 Ry :2P 001: 2P -50.200884253 Ry :3S 001: 3S -6.085408268 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.813 0.000 0.000 426.813 :1S 002: 1S -860.325486778 Ry :2S 002: 2S -108.457612508 Ry :2PP002: 2P* -96.814202825 Ry :2P 002: 2P -94.126913370 Ry :3S 002: 3S -13.214209142 Ry :3PP002: 3P* -9.303149988 Ry :3P 002: 3P -8.934089342 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.554 0.000 0.000 58.554 :1S 003: 1S -75.265951652 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839129 0.000000 14883.121317 14888.960446 :RTO002: 2 39.080555 0.000000 34991.584486 35030.665041 :RTO003: 3 50.243230 0.000000 823.004875 873.248105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477585 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000761 :DIS : CHARGE DISTANCE ( 0.0003788 for atom 1 spin 1) 0.0002031 :BIG check (qbig,qrms,qtot) 0.126D-03 0.170D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0001182 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002495 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.9749 Expected 0.0056 Next 0.0057 All 0.9752 :INFO : Bounds 0.494D-01 0.200D+00 0.175D+02 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.281 RED 0.975 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.494D-01 0.573D-02 :DIRP : |BROYD|= 0.170D-04 |PRATT|= 0.113D-03 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.883D-04 |PRATT|= 0.617D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.280 0.000 0.000 -118.280 partial forces :FOR003: 3.ATOM 97.570 0.000 0.000 -97.570 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.280 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.570 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.280000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.570000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20647 *10**21 V / m**2 V20 TOT/SRF= 0.17881 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10323 0.00000 0.00000 -0.10323 0.00000 0.00000 0.00000 -0.10323 0.00000 0.00000 -0.10323 0.00000 0.00000 0.00000 0.20647 0.00000 0.00000 0.20647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73426 *10**21 V / m**2 V20 TOT/SRF= -1.50191 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86713 0.00000 0.00000 0.86713 0.00000 0.00000 0.00000 0.86713 0.00000 0.00000 0.86713 0.00000 0.00000 0.00000 -1.73426 0.00000 0.00000 -1.73426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.081 0.000 0.000 -545.081 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.127 0.000 0.000 -156.127 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274093E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274093E-01 :DEN : DENSITY INTEGRALS = -6269.140336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41208 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41208 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970748 -3.5970748 -3.5918713 -3.5918713 -3.5869570 :EIG00006: -3.5858224 -3.4738042 -3.4735231 -2.2207101 -2.2205951 :EIG00011: -2.2200009 -2.2199795 -2.2199599 -2.2199599 -2.2198697 :EIG00016: -2.2198697 -2.2189753 -2.2189371 -1.4116043 -1.4116043 :EIG00021: -1.4103794 -1.4100169 -1.4100169 -1.4087364 -0.5270710 :EIG00026: -0.4353976 -0.0143359 0.0531856 0.0977762 0.0977762 :EIG00031: 0.1387420 0.1765544 0.1765544 0.2459196 0.2478689 :EIG00036: 0.2869208 0.3135291 0.3135291 0.3300083 0.4281264 :EIG00041: 0.4752807 0.5163746 0.5163746 0.6300843 0.6611325 :EIG00046: 0.7265545 0.7983318 0.7983318 0.8242779 0.9734838 :EIG00051: 1.0542460 1.1097826 1.1259301 1.1259301 1.1567290 :EIG00056: 1.1567290 1.2010064 1.2391235 1.2898840 1.4046637 :EIG00061: 1.4046637 1.4630247 1.4630247 1.4714318 1.5007307 :EIG00066: 1.5787816 1.5993676 1.6442198 1.6442198 1.7027782 :EIG00071: 1.7306067 1.8856491 1.9289762 1.9375132 1.9375132 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083818 0.136459 2.00000000 :BAN00031: 31 0.107360 0.179199 2.00000000 :BAN00032: 32 0.126202 0.179199 2.00000000 :BAN00033: 33 0.158827 0.212183 2.00000000 :BAN00034: 34 0.182577 0.247182 2.00000000 :BAN00035: 35 0.188233 0.284112 2.00000000 :BAN00036: 36 0.189467 0.286927 2.00000000 :BAN00037: 37 0.238501 0.315330 1.92241106 :BAN00038: 38 0.238501 0.315766 1.89220376 :BAN00039: 39 0.268240 0.406304 0.10464565 :BAN00040: 40 0.268437 0.429870 0.08075185 :BAN00041: 41 0.351685 0.512947 0.00000000 :BAN00042: 42 0.351685 0.516375 0.00000000 :BAN00043: 43 0.515076 0.681187 0.00000000 :BAN00044: 44 0.538923 0.751350 0.00000000 :BAN00045: 45 0.615262 0.784048 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79263 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0618 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.193228 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741058 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488948 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985412609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492450071 Ry :2S 001: 2S -59.416037881 Ry :2PP001: 2P* -51.118312191 Ry :2P 001: 2P -50.200884103 Ry :3S 001: 3S -6.085407803 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.806 0.000 0.000 426.806 :1S 002: 1S -860.325486225 Ry :2S 002: 2S -108.457612037 Ry :2PP002: 2P* -96.814202338 Ry :2P 002: 2P -94.126912885 Ry :3S 002: 3S -13.214208866 Ry :3PP002: 3P* -9.303149713 Ry :3P 002: 3P -8.934089070 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.555 0.000 0.000 58.555 :1S 003: 1S -75.265951953 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839126 0.000000 14883.121320 14888.960445 :RTO002: 2 39.080554 0.000000 34991.584495 35030.665049 :RTO003: 3 50.243235 0.000000 823.004880 873.248115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1075273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1069961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000755 :DIS : CHARGE DISTANCE ( 0.0003761 for atom 1 spin 1) 0.0002017 :BIG check (qbig,qrms,qtot) 0.125D-03 0.169D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00425 DISTAN 0.0001173 :CHARG: CLM CHARGE TOTAL 3.38457 DISTAN 0.0002476 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 0.9923 Expected 0.0057 Next 0.0082 All 0.9923 :INFO : Bounds 0.497D-01 0.200D+00 0.122D+02 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.308 RED 0.992 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.497D-01 0.819D-02 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.114D-03 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.793D-03 |PRATT|= 0.618D-03 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5804047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888180 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.275 0.000 0.000 -118.275 partial forces :FOR003: 3.ATOM 97.572 0.000 0.000 -97.572 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.275 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.572 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.275000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.572000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30665E+00 :EFG001: EFG = 0.20647 *10**21 V / m**2 V20 TOT/SRF= 0.17881 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10323 0.00000 0.00000 -0.10323 0.00000 0.00000 0.00000 -0.10323 0.00000 0.00000 -0.10323 0.00000 0.00000 0.00000 0.20647 0.00000 0.00000 0.20647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10474E+00 :EFG002: EFG = -1.73488 *10**21 V / m**2 V20 TOT/SRF= -1.50245 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86744 0.00000 0.00000 0.86744 0.00000 0.00000 0.00000 0.86744 0.00000 0.00000 0.86744 0.00000 0.00000 0.00000 -1.73488 0.00000 0.00000 -1.73488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40415E+00 :EFG003: EFG = -0.51092 *10**21 V / m**2 V20 TOT/SRF= -0.44247 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 0.25546 0.00000 0.00000 0.25546 0.00000 0.00000 0.00000 -0.51092 0.00000 0.00000 -0.51092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.976 0.000 0.000 -544.976 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.147 0.000 0.000 -156.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4178113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274131E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274131E-01 :DEN : DENSITY INTEGRALS = -6269.140623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41207 -0.56192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01851 0.41207 -0.39357 v5,v5c,v5x -1.31611 -0.56192 -0.75419 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03481 0.63651 -0.60170 v5,v5c,v5x 0.03481 0.63651 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970717 -3.5970717 -3.5918683 -3.5918683 -3.5869474 :EIG00006: -3.5858129 -3.4738076 -3.4735265 -2.2207087 -2.2205937 :EIG00011: -2.2199995 -2.2199781 -2.2199582 -2.2199582 -2.2198680 :EIG00016: -2.2198680 -2.2189736 -2.2189354 -1.4116077 -1.4116077 :EIG00021: -1.4103827 -1.4100203 -1.4100203 -1.4087397 -0.5270687 :EIG00026: -0.4353961 -0.0143348 0.0531876 0.0977814 0.0977814 :EIG00031: 0.1387454 0.1765585 0.1765585 0.2459257 0.2478730 :EIG00036: 0.2869229 0.3135345 0.3135345 0.3300111 0.4281268 :EIG00041: 0.4752803 0.5163773 0.5163773 0.6300856 0.6611340 :EIG00046: 0.7265554 0.7983310 0.7983310 0.8242788 0.9734827 :EIG00051: 1.0542444 1.1097819 1.1259324 1.1259324 1.1567286 :EIG00056: 1.1567286 1.2010064 1.2391247 1.2898815 1.4046635 :EIG00061: 1.4046635 1.4630255 1.4630255 1.4714308 1.5007340 :EIG00066: 1.5787821 1.5993698 1.6442179 1.6442179 1.7027777 :EIG00071: 1.7306058 1.8856495 1.9289763 1.9375130 1.9375130 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083820 0.136461 2.00000000 :BAN00031: 31 0.107364 0.179200 2.00000000 :BAN00032: 32 0.126206 0.179200 2.00000000 :BAN00033: 33 0.158830 0.212188 2.00000000 :BAN00034: 34 0.182582 0.247188 2.00000000 :BAN00035: 35 0.188239 0.284116 2.00000000 :BAN00036: 36 0.189472 0.286929 2.00000000 :BAN00037: 37 0.238506 0.315335 1.92240225 :BAN00038: 38 0.238506 0.315771 1.89219552 :BAN00039: 39 0.268248 0.406307 0.10464511 :BAN00040: 40 0.268444 0.429870 0.08075713 :BAN00041: 41 0.351688 0.512950 0.00000000 :BAN00042: 42 0.351688 0.516377 0.00000000 :BAN00043: 43 0.515076 0.681186 0.00000000 :BAN00044: 44 0.538921 0.751351 0.00000000 :BAN00045: 45 0.615263 0.784050 0.00000000 Energy to separate low and high energystates: -0.07264 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.108256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2159 0.0277 2.1324 4.3182 0.0000 1.3375 1.2574 1.2029 2.4181 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1467 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.195399 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.621910.0162 0.0096 0.5477 1.0742 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5975 9.9617 -2.2199 0.0002 -2.3347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6122 0.1003 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.741004 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1119 0.0942 0.1145 0.1282 0.0393 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.488973 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.985275572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492447047 Ry :2S 001: 2S -59.416034657 Ry :2PP001: 2P* -51.118309023 Ry :2P 001: 2P -50.200880930 Ry :3S 001: 3S -6.085402693 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.745 0.000 0.000 426.745 :1S 002: 1S -860.325482874 Ry :2S 002: 2S -108.457609040 Ry :2PP002: 2P* -96.814199250 Ry :2P 002: 2P -94.126909809 Ry :3S 002: 3S -13.214207273 Ry :3PP002: 3P* -9.303148126 Ry :3P 002: 3P -8.934087506 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.565 0.000 0.000 58.565 :1S 003: 1S -75.265955208 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839091 0.000000 14883.121324 14888.960414 :RTO002: 2 39.080544 0.000000 34991.584574 35030.665118 :RTO003: 3 50.243285 0.000000 823.004906 873.248191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5768889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1074917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8477674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2547955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5804047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000692 :DIS : CHARGE DISTANCE ( 0.0003481 for atom 1 spin 1) 0.0001873 :BIG check (qbig,qrms,qtot) 0.116D-03 0.156D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00424 DISTAN 0.0001089 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0002298 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.9285 Expected 0.0082 Next 0.0678 All 0.9282 :INFO : Bounds 0.536D-01 0.200D+00 0.147D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.791 RED 0.929 PRED 0.008 NEXT 0.068 :INFO : DMIXM and Projections 0.536D-01 0.678D-01 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.126D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.620D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.231 0.000 0.000 -118.231 partial forces :FOR003: 3.ATOM 97.582 0.000 0.000 -97.582 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.231 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.582 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.231000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.582000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.20759 *10**21 V / m**2 V20 TOT/SRF= 0.17978 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10379 0.00000 0.00000 -0.10379 0.00000 0.00000 0.00000 -0.10379 0.00000 0.00000 -0.10379 0.00000 0.00000 0.00000 0.20759 0.00000 0.00000 0.20759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74208 *10**21 V / m**2 V20 TOT/SRF= -1.50869 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87104 0.00000 0.00000 0.87104 0.00000 0.00000 0.00000 0.87104 0.00000 0.00000 0.87104 0.00000 0.00000 0.00000 -1.74208 0.00000 0.00000 -1.74208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51024 *10**21 V / m**2 V20 TOT/SRF= -0.44188 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 -0.51024 0.00000 0.00000 -0.51024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.815 0.000 0.000 -543.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.379 0.000 0.000 -156.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903592E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903592E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :DEN : DENSITY INTEGRALS = -6269.143048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41199 -0.39352 v5,v5c,v5x -1.31606 -0.56193 -0.75412 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970405 -3.5970405 -3.5918371 -3.5918371 -3.5868270 :EIG00006: -3.5856923 -3.4738483 -3.4735672 -2.2207052 -2.2205903 :EIG00011: -2.2199961 -2.2199747 -2.2199514 -2.2199514 -2.2198612 :EIG00016: -2.2198612 -2.2189663 -2.2189281 -1.4116487 -1.4116487 :EIG00021: -1.4104217 -1.4100613 -1.4100613 -1.4087786 -0.5270455 :EIG00026: -0.4353837 -0.0143234 0.0532079 0.0978429 0.0978429 :EIG00031: 0.1387817 0.1766061 0.1766061 0.2460004 0.2479241 :EIG00036: 0.2869423 0.3135993 0.3135993 0.3300392 0.4281290 :EIG00041: 0.4752742 0.5164086 0.5164086 0.6300980 0.6611520 :EIG00046: 0.7265655 0.7983208 0.7983208 0.8242889 0.9734689 :EIG00051: 1.0542233 1.1097718 1.1259576 1.1259576 1.1567223 :EIG00056: 1.1567223 1.2010048 1.2391374 1.2898516 1.4046612 :EIG00061: 1.4046612 1.4630345 1.4630345 1.4714189 1.5007714 :EIG00066: 1.5787863 1.5993946 1.6441951 1.6441951 1.7027700 :EIG00071: 1.7305934 1.8856527 1.9289764 1.9375091 1.9375091 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083839 0.136479 2.00000000 :BAN00031: 31 0.107415 0.179210 2.00000000 :BAN00032: 32 0.126256 0.179210 2.00000000 :BAN00033: 33 0.158865 0.212241 2.00000000 :BAN00034: 34 0.182645 0.247265 2.00000000 :BAN00035: 35 0.188305 0.284166 2.00000000 :BAN00036: 36 0.189533 0.286948 2.00000000 :BAN00037: 37 0.238573 0.315400 1.92232624 :BAN00038: 38 0.238573 0.315836 1.89214369 :BAN00039: 39 0.268334 0.406333 0.10467810 :BAN00040: 40 0.268531 0.429876 0.08085362 :BAN00041: 41 0.351732 0.512980 0.00000000 :BAN00042: 42 0.351732 0.516409 0.00000000 :BAN00043: 43 0.515073 0.681170 0.00000000 :BAN00044: 44 0.538903 0.751361 0.00000000 :BAN00045: 45 0.615274 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4068 6.4506 6.2155 0.0277 2.1324 4.3182 0.0000 1.3373 1.2576 1.2031 2.4175 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3182 0.0619 0.3867 0.0991 6.1463 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.225024 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.740503 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1175 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489269 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983972310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173741764 = 26.1197726947 sum_i Sigma_oo(i)*n(i)/2= 81.5799074128 *n/2= 81.5526061386 :EORB -0.696066320856 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492414280 Ry :2S 001: 2S -59.415999320 Ry :2PP001: 2P* -51.118274419 Ry :2P 001: 2P -50.200846249 Ry :3S 001: 3S -6.085342751 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.069 0.000 0.000 426.069 :1S 002: 1S -860.325462301 Ry :2S 002: 2S -108.457591672 Ry :2PP002: 2P* -96.814181003 Ry :2P 002: 2P -94.126891684 Ry :3S 002: 3S -13.214201892 Ry :3PP002: 3P* -9.303142723 Ry :3P 002: 3P -8.934082259 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.690 0.000 0.000 58.690 :1S 003: 1S -75.265996613 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838659 0.000000 14883.121450 14888.960109 :RTO002: 2 39.080596 0.000000 34991.585721 35030.666317 :RTO003: 3 50.243880 0.000000 823.005329 873.249209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0000387 for atom 1 spin 1) 0.0000314 :BIG check (qbig,qrms,qtot) 0.129D-04 0.225D-04 0.314D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00407 DISTAN 0.0000181 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0000125 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.1237 Expected 0.0678 Next 0.9967 All 0.0615 :INFO : Bounds 0.107D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 0.124 PRED 0.068 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.355D-04 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.821D-04 |PRATT|= 0.711D-04 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.888076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.746 0.000 0.000 -117.746 partial forces :FOR003: 3.ATOM 97.689 0.000 0.000 -97.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.746 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.689000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20573 *10**21 V / m**2 V20 TOT/SRF= 0.17817 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10286 0.00000 0.00000 -0.10286 0.00000 0.00000 0.00000 -0.10286 0.00000 0.00000 -0.10286 0.00000 0.00000 0.00000 0.20573 0.00000 0.00000 0.20573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74254 *10**21 V / m**2 V20 TOT/SRF= -1.50908 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87127 0.00000 0.00000 0.87127 0.00000 0.00000 0.00000 0.87127 0.00000 0.00000 0.87127 0.00000 0.00000 0.00000 -1.74254 0.00000 0.00000 -1.74254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51027 *10**21 V / m**2 V20 TOT/SRF= -0.44190 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 0.25513 0.00000 0.00000 0.25513 0.00000 0.00000 0.00000 -0.51027 0.00000 0.00000 -0.51027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.935 0.000 0.000 -543.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.385 0.000 0.000 -156.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4185088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903543E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274605E-01 :DEN : DENSITY INTEGRALS = -6269.142740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41199 -0.39352 v5,v5c,v5x -1.31606 -0.56194 -0.75412 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970430 -3.5970430 -3.5918396 -3.5918396 -3.5868279 :EIG00006: -3.5856932 -3.4738447 -3.4735636 -2.2207087 -2.2205937 :EIG00011: -2.2199995 -2.2199782 -2.2199550 -2.2199550 -2.2198648 :EIG00016: -2.2198648 -2.2189699 -2.2189317 -1.4116450 -1.4116450 :EIG00021: -1.4104181 -1.4100576 -1.4100576 -1.4087750 -0.5270470 :EIG00026: -0.4353847 -0.0143240 0.0532056 0.0978414 0.0978414 :EIG00031: 0.1387788 0.1766047 0.1766047 0.2459995 0.2479238 :EIG00036: 0.2869394 0.3135979 0.3135979 0.3300365 0.4281285 :EIG00041: 0.4752748 0.5164082 0.5164082 0.6300968 0.6611521 :EIG00046: 0.7265661 0.7983211 0.7983211 0.8242885 0.9734703 :EIG00051: 1.0542237 1.1097721 1.1259564 1.1259564 1.1567227 :EIG00056: 1.1567227 1.2010052 1.2391375 1.2898525 1.4046617 :EIG00061: 1.4046617 1.4630349 1.4630349 1.4714201 1.5007699 :EIG00066: 1.5787862 1.5993944 1.6441963 1.6441963 1.7027709 :EIG00071: 1.7305934 1.8856526 1.9289766 1.9375092 1.9375092 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136478 2.00000000 :BAN00031: 31 0.107414 0.179209 2.00000000 :BAN00032: 32 0.126254 0.179209 2.00000000 :BAN00033: 33 0.158863 0.212238 2.00000000 :BAN00034: 34 0.182643 0.247264 2.00000000 :BAN00035: 35 0.188303 0.284165 2.00000000 :BAN00036: 36 0.189532 0.286945 2.00000000 :BAN00037: 37 0.238571 0.315399 1.92232955 :BAN00038: 38 0.238571 0.315835 1.89214915 :BAN00039: 39 0.268333 0.406333 0.10467978 :BAN00040: 40 0.268529 0.429876 0.08085574 :BAN00041: 41 0.351731 0.512980 0.00000000 :BAN00042: 42 0.351731 0.516408 0.00000000 :BAN00043: 43 0.515074 0.681171 0.00000000 :BAN00044: 44 0.538904 0.751360 0.00000000 :BAN00045: 45 0.615274 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3378 1.2606 1.2029 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.341973 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739588 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490010 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984037568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492418003 Ry :2S 001: 2S -59.416001254 Ry :2PP001: 2P* -51.118276556 Ry :2P 001: 2P -50.200848368 Ry :3S 001: 3S -6.085344604 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.136 0.000 0.000 426.136 :1S 002: 1S -860.325470383 Ry :2S 002: 2S -108.457598432 Ry :2PP002: 2P* -96.814188015 Ry :2P 002: 2P -94.126898661 Ry :3S 002: 3S -13.214205606 Ry :3PP002: 3P* -9.303146412 Ry :3P 002: 3P -8.934085896 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.689 0.000 0.000 58.689 :1S 003: 1S -75.265990566 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838842 0.000000 14883.121478 14888.960320 :RTO002: 2 39.080755 0.000000 34991.585689 35030.666444 :RTO003: 3 50.243922 0.000000 823.005273 873.249195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0002797 for atom 1 spin 1) 0.0001350 :BIG check (qbig,qrms,qtot) 0.932D-04 0.121D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000841 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002181 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 12.8100 Expected 0.9967 Next 0.0590 All 15.3137 :INFO : Bounds 0.502D-01 0.200D+00 0.170D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.366 RED 12.810 PRED 0.997 NEXT 0.059 :INFO : DMIXM and Projections 0.502D-01 0.590D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.832D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.538D-03 |PRATT|= 0.546D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.799 0.000 0.000 -117.799 partial forces :FOR003: 3.ATOM 97.696 0.000 0.000 -97.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.799 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.696000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20686 *10**21 V / m**2 V20 TOT/SRF= 0.17915 -0.01901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10343 0.00000 0.00000 -0.10343 0.00000 0.00000 0.00000 -0.10343 0.00000 0.00000 -0.10343 0.00000 0.00000 0.00000 0.20686 0.00000 0.00000 0.20686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74194 *10**21 V / m**2 V20 TOT/SRF= -1.50856 -0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87097 0.00000 0.00000 0.87097 0.00000 0.00000 0.00000 0.87097 0.00000 0.00000 0.87097 0.00000 0.00000 0.00000 -1.74194 0.00000 0.00000 -1.74194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51029 *10**21 V / m**2 V20 TOT/SRF= -0.44192 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 -0.51029 0.00000 0.00000 -0.51029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.924 0.000 0.000 -543.924 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.373 0.000 0.000 -156.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274578E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274578E-01 :DEN : DENSITY INTEGRALS = -6269.142783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41199 -0.39352 v5,v5c,v5x -1.31606 -0.56194 -0.75413 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970425 -3.5970425 -3.5918391 -3.5918391 -3.5868337 :EIG00006: -3.5856991 -3.4738446 -3.4735635 -2.2207072 -2.2205922 :EIG00011: -2.2199980 -2.2199767 -2.2199536 -2.2199536 -2.2198634 :EIG00016: -2.2198634 -2.2189685 -2.2189303 -1.4116450 -1.4116450 :EIG00021: -1.4104181 -1.4100576 -1.4100576 -1.4087750 -0.5270472 :EIG00026: -0.4353847 -0.0143242 0.0532063 0.0978393 0.0978393 :EIG00031: 0.1387793 0.1766033 0.1766033 0.2459962 0.2479213 :EIG00036: 0.2869408 0.3135956 0.3135956 0.3300373 0.4281288 :EIG00041: 0.4752748 0.5164069 0.5164069 0.6300971 0.6611512 :EIG00046: 0.7265652 0.7983215 0.7983215 0.8242882 0.9734702 :EIG00051: 1.0542246 1.1097724 1.1259560 1.1259560 1.1567228 :EIG00056: 1.1567228 1.2010051 1.2391369 1.2898533 1.4046615 :EIG00061: 1.4046615 1.4630343 1.4630343 1.4714200 1.5007691 :EIG00066: 1.5787861 1.5993933 1.6441968 1.6441968 1.7027708 :EIG00071: 1.7305940 1.8856526 1.9289765 1.9375094 1.9375094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083837 0.136478 2.00000000 :BAN00031: 31 0.107412 0.179209 2.00000000 :BAN00032: 32 0.126253 0.179209 2.00000000 :BAN00033: 33 0.158862 0.212238 2.00000000 :BAN00034: 34 0.182641 0.247261 2.00000000 :BAN00035: 35 0.188301 0.284163 2.00000000 :BAN00036: 36 0.189530 0.286947 2.00000000 :BAN00037: 37 0.238569 0.315396 1.92233016 :BAN00038: 38 0.238569 0.315833 1.89214624 :BAN00039: 39 0.268330 0.406332 0.10467544 :BAN00040: 40 0.268526 0.429876 0.08084816 :BAN00041: 41 0.351730 0.512978 0.00000000 :BAN00042: 42 0.351730 0.516407 0.00000000 :BAN00043: 43 0.515074 0.681171 0.00000000 :BAN00044: 44 0.538904 0.751360 0.00000000 :BAN00045: 45 0.615273 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3378 1.2606 1.2028 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.339955 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739576 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984054906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492417636 Ry :2S 001: 2S -59.416001758 Ry :2PP001: 2P* -51.118276942 Ry :2P 001: 2P -50.200848766 Ry :3S 001: 3S -6.085346216 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.131 0.000 0.000 426.131 :1S 002: 1S -860.325467600 Ry :2S 002: 2S -108.457596122 Ry :2PP002: 2P* -96.814185630 Ry :2P 002: 2P -94.126896287 Ry :3S 002: 3S -13.214204082 Ry :3PP002: 3P* -9.303144900 Ry :3P 002: 3P -8.934084400 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265991650 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838853 0.000000 14883.121462 14888.960315 :RTO002: 2 39.080735 0.000000 34991.585647 35030.666382 :RTO003: 3 50.243923 0.000000 823.005280 873.249203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0002700 for atom 1 spin 1) 0.0001300 :BIG check (qbig,qrms,qtot) 0.900D-04 0.116D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00409 DISTAN 0.0000793 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002072 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.9464 Expected 0.0590 Next 0.0581 All 0.9496 :INFO : Bounds 0.528D-01 0.200D+00 0.172D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 0.946 PRED 0.059 NEXT 0.058 :INFO : DMIXM and Projections 0.528D-01 0.581D-01 :DIRP : |BROYD|= 0.689D-04 |PRATT|= 0.834D-04 ANGLE= 129.0 DEGREES :DIRB : |BROYD|= 0.283D-03 |PRATT|= 0.546D-03 ANGLE= 151.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479008 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.793 0.000 0.000 -117.793 partial forces :FOR003: 3.ATOM 97.689 0.000 0.000 -97.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.793 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.689000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20370 *10**21 V / m**2 V20 TOT/SRF= 0.17641 -0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10185 0.00000 0.00000 -0.10185 0.00000 0.00000 0.00000 -0.10185 0.00000 0.00000 -0.10185 0.00000 0.00000 0.00000 0.20370 0.00000 0.00000 0.20370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74272 *10**21 V / m**2 V20 TOT/SRF= -1.50924 -0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87136 0.00000 0.00000 0.87136 0.00000 0.00000 0.00000 0.87136 0.00000 0.00000 0.87136 0.00000 0.00000 0.00000 -1.74272 0.00000 0.00000 -1.74272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51031 *10**21 V / m**2 V20 TOT/SRF= -0.44194 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 -0.51031 0.00000 0.00000 -0.51031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.058 0.000 0.000 -544.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.382 0.000 0.000 -156.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274599E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274599E-01 :DEN : DENSITY INTEGRALS = -6269.142534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56194 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41199 -0.39352 v5,v5c,v5x -1.31607 -0.56194 -0.75412 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970449 -3.5970449 -3.5918415 -3.5918415 -3.5868295 :EIG00006: -3.5856949 -3.4738411 -3.4735599 -2.2207112 -2.2205962 :EIG00011: -2.2200021 -2.2199807 -2.2199577 -2.2199577 -2.2198675 :EIG00016: -2.2198675 -2.2189726 -2.2189344 -1.4116413 -1.4116413 :EIG00021: -1.4104146 -1.4100539 -1.4100539 -1.4087715 -0.5270488 :EIG00026: -0.4353858 -0.0143247 0.0532034 0.0978395 0.0978395 :EIG00031: 0.1387758 0.1766028 0.1766028 0.2459983 0.2479234 :EIG00036: 0.2869371 0.3135959 0.3135959 0.3300341 0.4281282 :EIG00041: 0.4752754 0.5164076 0.5164076 0.6300958 0.6611523 :EIG00046: 0.7265666 0.7983216 0.7983216 0.8242882 0.9734720 :EIG00051: 1.0542247 1.1097727 1.1259549 1.1259549 1.1567233 :EIG00056: 1.1567233 1.2010057 1.2391372 1.2898541 1.4046624 :EIG00061: 1.4046624 1.4630350 1.4630350 1.4714218 1.5007678 :EIG00066: 1.5787862 1.5993937 1.6441980 1.6441980 1.7027720 :EIG00071: 1.7305940 1.8856523 1.9289767 1.9375093 1.9375093 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083835 0.136477 2.00000000 :BAN00031: 31 0.107412 0.179208 2.00000000 :BAN00032: 32 0.126252 0.179208 2.00000000 :BAN00033: 33 0.158861 0.212236 2.00000000 :BAN00034: 34 0.182640 0.247263 2.00000000 :BAN00035: 35 0.188300 0.284165 2.00000000 :BAN00036: 36 0.189530 0.286943 2.00000000 :BAN00037: 37 0.238570 0.315397 1.92232753 :BAN00038: 38 0.238570 0.315833 1.89214696 :BAN00039: 39 0.268331 0.406332 0.10467368 :BAN00040: 40 0.268527 0.429875 0.08085183 :BAN00041: 41 0.351729 0.512979 0.00000000 :BAN00042: 42 0.351729 0.516408 0.00000000 :BAN00043: 43 0.515074 0.681173 0.00000000 :BAN00044: 44 0.538906 0.751359 0.00000000 :BAN00045: 45 0.615275 0.784069 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3378 1.2606 1.2029 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.341955 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739679 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984102448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492418913 Ry :2S 001: 2S -59.416001218 Ry :2PP001: 2P* -51.118276595 Ry :2P 001: 2P -50.200848402 Ry :3S 001: 3S -6.085346286 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.205 0.000 0.000 426.205 :1S 002: 1S -860.325476654 Ry :2S 002: 2S -108.457603632 Ry :2PP002: 2P* -96.814193423 Ry :2P 002: 2P -94.126904041 Ry :3S 002: 3S -13.214208409 Ry :3PP002: 3P* -9.303149201 Ry :3P 002: 3P -8.934088647 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.684 0.000 0.000 58.684 :1S 003: 1S -75.265985398 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838864 0.000000 14883.121472 14888.960336 :RTO002: 2 39.080783 0.000000 34991.585619 35030.666402 :RTO003: 3 50.243867 0.000000 823.005213 873.249081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479008 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000854 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0002742 for atom 1 spin 1) 0.0001308 :BIG check (qbig,qrms,qtot) 0.914D-04 0.118D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00411 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002138 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.0344 Expected 0.0581 Next 0.0333 All 1.0322 :INFO : Bounds 0.512D-01 0.200D+00 0.300D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 1.034 PRED 0.058 NEXT 0.033 :INFO : DMIXM and Projections 0.512D-01 0.333D-01 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.845D-04 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.713D-03 |PRATT|= 0.546D-03 ANGLE= 154.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.853 0.000 0.000 -117.853 partial forces :FOR003: 3.ATOM 97.698 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.853 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.853000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.698000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.19468 *10**21 V / m**2 V20 TOT/SRF= 0.16860 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09734 0.00000 0.00000 -0.09734 0.00000 0.00000 0.00000 -0.09734 0.00000 0.00000 -0.09734 0.00000 0.00000 0.00000 0.19468 0.00000 0.00000 0.19468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74484 *10**21 V / m**2 V20 TOT/SRF= -1.51108 -0.00940 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87242 0.00000 0.00000 0.87242 0.00000 0.00000 0.00000 0.87242 0.00000 0.00000 0.87242 0.00000 0.00000 0.00000 -1.74484 0.00000 0.00000 -1.74484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51036 *10**21 V / m**2 V20 TOT/SRF= -0.44198 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 -0.51036 0.00000 0.00000 -0.51036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.344 0.000 0.000 -544.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.417 0.000 0.000 -156.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274658E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274658E-01 :DEN : DENSITY INTEGRALS = -6269.142248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31609 -0.56197 -0.75412 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970459 -3.5970459 -3.5918425 -3.5918425 -3.5868122 :EIG00006: -3.5856775 -3.4738342 -3.4735531 -2.2207202 -2.2206052 :EIG00011: -2.2200112 -2.2199898 -2.2199671 -2.2199671 -2.2198768 :EIG00016: -2.2198768 -2.2189820 -2.2189438 -1.4116343 -1.4116343 :EIG00021: -1.4104077 -1.4100468 -1.4100468 -1.4087647 -0.5270517 :EIG00026: -0.4353877 -0.0143248 0.0531985 0.0978434 0.0978434 :EIG00031: 0.1387712 0.1766044 0.1766044 0.2460089 0.2479327 :EIG00036: 0.2869323 0.3136005 0.3136005 0.3300305 0.4281275 :EIG00041: 0.4752772 0.5164116 0.5164116 0.6300943 0.6611568 :EIG00046: 0.7265711 0.7983218 0.7983218 0.8242887 0.9734768 :EIG00051: 1.0542249 1.1097738 1.1259534 1.1259534 1.1567245 :EIG00056: 1.1567245 1.2010077 1.2391384 1.2898548 1.4046648 :EIG00061: 1.4046648 1.4630374 1.4630374 1.4714267 1.5007661 :EIG00066: 1.5787871 1.5993957 1.6442005 1.6442005 1.7027755 :EIG00071: 1.7305939 1.8856520 1.9289774 1.9375092 1.9375092 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083832 0.136476 2.00000000 :BAN00031: 31 0.107414 0.179204 2.00000000 :BAN00032: 32 0.126253 0.179204 2.00000000 :BAN00033: 33 0.158861 0.212236 2.00000000 :BAN00034: 34 0.182643 0.247273 2.00000000 :BAN00035: 35 0.188303 0.284173 2.00000000 :BAN00036: 36 0.189535 0.286938 2.00000000 :BAN00037: 37 0.238577 0.315401 1.92231852 :BAN00038: 38 0.238577 0.315837 1.89214698 :BAN00039: 39 0.268339 0.406335 0.10467013 :BAN00040: 40 0.268535 0.429874 0.08086438 :BAN00041: 41 0.351732 0.512983 0.00000000 :BAN00042: 42 0.351732 0.516412 0.00000000 :BAN00043: 43 0.515075 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615278 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3377 1.2607 1.2029 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.347551 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739903 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254887 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490010 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984085500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492414714 Ry :2S 001: 2S -59.415992443 Ry :2PP001: 2P* -51.118268281 Ry :2P 001: 2P -50.200840050 Ry :3S 001: 3S -6.085340703 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.366 0.000 0.000 426.366 :1S 002: 1S -860.325497612 Ry :2S 002: 2S -108.457620801 Ry :2PP002: 2P* -96.814211280 Ry :2P 002: 2P -94.126921804 Ry :3S 002: 3S -13.214218189 Ry :3PP002: 3P* -9.303158925 Ry :3P 002: 3P -8.934098249 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.688 0.000 0.000 58.688 :1S 003: 1S -75.265972757 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838880 0.000000 14883.121463 14888.960344 :RTO002: 2 39.080905 0.000000 34991.585491 35030.666395 :RTO003: 3 50.243762 0.000000 823.005028 873.248790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0003161 for atom 1 spin 1) 0.0001496 :BIG check (qbig,qrms,qtot) 0.105D-03 0.136D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00417 DISTAN 0.0000902 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002331 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 1.0938 Expected 0.0333 Next 0.0293 All 1.0904 :INFO : Bounds 0.469D-01 0.200D+00 0.342D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.485 RED 1.094 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.469D-01 0.293D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.858D-04 ANGLE= 137.5 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.546D-03 ANGLE= 158.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.978 0.000 0.000 -117.978 partial forces :FOR003: 3.ATOM 97.729 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.978 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.978000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.729000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.19280 *10**21 V / m**2 V20 TOT/SRF= 0.16697 -0.01906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09640 0.00000 0.00000 -0.09640 0.00000 0.00000 0.00000 -0.09640 0.00000 0.00000 -0.09640 0.00000 0.00000 0.00000 0.19280 0.00000 0.00000 0.19280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74521 *10**21 V / m**2 V20 TOT/SRF= -1.51140 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87261 0.00000 0.00000 0.87261 0.00000 0.00000 0.00000 0.87261 0.00000 0.00000 0.87261 0.00000 0.00000 0.00000 -1.74521 0.00000 0.00000 -1.74521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51036 *10**21 V / m**2 V20 TOT/SRF= -0.44199 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 -0.51036 0.00000 0.00000 -0.51036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.360 0.000 0.000 -544.360 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.425 0.000 0.000 -156.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903111E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903111E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274670E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274670E-01 :DEN : DENSITY INTEGRALS = -6269.142294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31609 -0.56197 -0.75412 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970462 -3.5970462 -3.5918428 -3.5918428 -3.5868077 :EIG00006: -3.5856731 -3.4738342 -3.4735531 -2.2207203 -2.2206053 :EIG00011: -2.2200112 -2.2199899 -2.2199672 -2.2199672 -2.2198770 :EIG00016: -2.2198770 -2.2189821 -2.2189440 -1.4116343 -1.4116343 :EIG00021: -1.4104078 -1.4100468 -1.4100468 -1.4087647 -0.5270516 :EIG00026: -0.4353874 -0.0143246 0.0531979 0.0978449 0.0978449 :EIG00031: 0.1387704 0.1766054 0.1766054 0.2460117 0.2479349 :EIG00036: 0.2869313 0.3136020 0.3136020 0.3300298 0.4281275 :EIG00041: 0.4752775 0.5164128 0.5164128 0.6300942 0.6611580 :EIG00046: 0.7265722 0.7983216 0.7983216 0.8242891 0.9734775 :EIG00051: 1.0542247 1.1097740 1.1259536 1.1259536 1.1567246 :EIG00056: 1.1567246 1.2010080 1.2391389 1.2898546 1.4046651 :EIG00061: 1.4046651 1.4630379 1.4630379 1.4714276 1.5007664 :EIG00066: 1.5787872 1.5993964 1.6442006 1.6442006 1.7027761 :EIG00071: 1.7305939 1.8856520 1.9289775 1.9375092 1.9375092 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083831 0.136476 2.00000000 :BAN00031: 31 0.107415 0.179204 2.00000000 :BAN00032: 32 0.126253 0.179204 2.00000000 :BAN00033: 33 0.158862 0.212236 2.00000000 :BAN00034: 34 0.182644 0.247276 2.00000000 :BAN00035: 35 0.188305 0.284175 2.00000000 :BAN00036: 36 0.189537 0.286937 2.00000000 :BAN00037: 37 0.238579 0.315402 1.92231592 :BAN00038: 38 0.238579 0.315839 1.89214656 :BAN00039: 39 0.268341 0.406335 0.10466988 :BAN00040: 40 0.268537 0.429874 0.08086764 :BAN00041: 41 0.351733 0.512984 0.00000000 :BAN00042: 42 0.351733 0.516413 0.00000000 :BAN00043: 43 0.515075 0.681177 0.00000000 :BAN00044: 44 0.538909 0.751359 0.00000000 :BAN00045: 45 0.615279 0.784070 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3377 1.2607 1.2029 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1459 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.349018 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739920 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490014 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984053547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492414298 Ry :2S 001: 2S -59.415991178 Ry :2PP001: 2P* -51.118267113 Ry :2P 001: 2P -50.200838874 Ry :3S 001: 3S -6.085339374 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.375 0.000 0.000 426.375 :1S 002: 1S -860.325498279 Ry :2S 002: 2S -108.457621177 Ry :2PP002: 2P* -96.814211704 Ry :2P 002: 2P -94.126922221 Ry :3S 002: 3S -13.214218307 Ry :3PP002: 3P* -9.303159044 Ry :3P 002: 3P -8.934098366 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.689 0.000 0.000 58.689 :1S 003: 1S -75.265972653 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838877 0.000000 14883.121469 14888.960346 :RTO002: 2 39.080911 0.000000 34991.585444 35030.666355 :RTO003: 3 50.243763 0.000000 823.004999 873.248762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0003236 for atom 1 spin 1) 0.0001535 :BIG check (qbig,qrms,qtot) 0.108D-03 0.140D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00418 DISTAN 0.0000921 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002377 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 1.0199 Expected 0.0293 Next 0.0266 All 1.0196 :INFO : Bounds 0.460D-01 0.200D+00 0.376D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.525 RED 1.020 PRED 0.029 NEXT 0.027 :INFO : DMIXM and Projections 0.460D-01 0.266D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.866D-04 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.518D-03 |PRATT|= 0.546D-03 ANGLE= 158.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.985 0.000 0.000 -117.985 partial forces :FOR003: 3.ATOM 97.736 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.985 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.985000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.736000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18740 *10**21 V / m**2 V20 TOT/SRF= 0.16230 -0.01908 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09370 0.00000 0.00000 -0.09370 0.00000 0.00000 0.00000 -0.09370 0.00000 0.00000 -0.09370 0.00000 0.00000 0.00000 0.18740 0.00000 0.00000 0.18740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74619 *10**21 V / m**2 V20 TOT/SRF= -1.51225 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87310 0.00000 0.00000 0.87310 0.00000 0.00000 0.00000 0.87310 0.00000 0.00000 0.87310 0.00000 0.00000 0.00000 -1.74619 0.00000 0.00000 -1.74619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51037 *10**21 V / m**2 V20 TOT/SRF= -0.44199 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 -0.51037 0.00000 0.00000 -0.51037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.367 0.000 0.000 -544.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.449 0.000 0.000 -156.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274704E-01 :DEN : DENSITY INTEGRALS = -6269.142496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31609 -0.56198 -0.75412 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970477 -3.5970477 -3.5918442 -3.5918442 -3.5867943 :EIG00006: -3.5856596 -3.4738356 -3.4735544 -2.2207189 -2.2206040 :EIG00011: -2.2200100 -2.2199886 -2.2199660 -2.2199660 -2.2198757 :EIG00016: -2.2198757 -2.2189809 -2.2189427 -1.4116356 -1.4116356 :EIG00021: -1.4104092 -1.4100482 -1.4100482 -1.4087661 -0.5270506 :EIG00026: -0.4353864 -0.0143238 0.0531960 0.0978494 0.0978494 :EIG00031: 0.1387681 0.1766087 0.1766087 0.2460201 0.2479415 :EIG00036: 0.2869277 0.3136065 0.3136065 0.3300270 0.4281274 :EIG00041: 0.4752783 0.5164163 0.5164163 0.6300937 0.6611613 :EIG00046: 0.7265754 0.7983211 0.7983211 0.8242903 0.9734790 :EIG00051: 1.0542239 1.1097744 1.1259543 1.1259543 1.1567248 :EIG00056: 1.1567248 1.2010088 1.2391405 1.2898535 1.4046661 :EIG00061: 1.4046661 1.4630394 1.4630394 1.4714299 1.5007676 :EIG00066: 1.5787871 1.5993988 1.6442003 1.6442003 1.7027775 :EIG00071: 1.7305936 1.8856519 1.9289779 1.9375089 1.9375089 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083830 0.136477 2.00000000 :BAN00031: 31 0.107419 0.179204 2.00000000 :BAN00032: 32 0.126256 0.179204 2.00000000 :BAN00033: 33 0.158863 0.212237 2.00000000 :BAN00034: 34 0.182647 0.247284 2.00000000 :BAN00035: 35 0.188309 0.284182 2.00000000 :BAN00036: 36 0.189542 0.286934 2.00000000 :BAN00037: 37 0.238584 0.315407 1.92231154 :BAN00038: 38 0.238584 0.315843 1.89215037 :BAN00039: 39 0.268348 0.406338 0.10467393 :BAN00040: 40 0.268544 0.429874 0.08088067 :BAN00041: 41 0.351735 0.512988 0.00000000 :BAN00042: 42 0.351735 0.516416 0.00000000 :BAN00043: 43 0.515076 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751359 0.00000000 :BAN00045: 45 0.615281 0.784072 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3377 1.2608 1.2029 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1459 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.353637 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739973 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490027 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983948095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492413902 Ry :2S 001: 2S -59.415988528 Ry :2PP001: 2P* -51.118264737 Ry :2P 001: 2P -50.200836474 Ry :3S 001: 3S -6.085335817 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.379 0.000 0.000 426.379 :1S 002: 1S -860.325496864 Ry :2S 002: 2S -108.457619416 Ry :2PP002: 2P* -96.814209988 Ry :2P 002: 2P -94.126920497 Ry :3S 002: 3S -13.214217016 Ry :3PP002: 3P* -9.303157767 Ry :3P 002: 3P -8.934097109 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.692 0.000 0.000 58.692 :1S 003: 1S -75.265974608 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838868 0.000000 14883.121497 14888.960365 :RTO002: 2 39.080916 0.000000 34991.585301 35030.666217 :RTO003: 3 50.243785 0.000000 823.004930 873.248714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000343 :DIS : CHARGE DISTANCE ( 0.0003425 for atom 1 spin 1) 0.0001635 :BIG check (qbig,qrms,qtot) 0.114D-03 0.148D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000976 :CHARG: CLM CHARGE TOTAL 3.38454 DISTAN 0.0002517 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 1.0597 Expected 0.0266 Next 0.0258 All 1.0589 :INFO : Bounds 0.435D-01 0.200D+00 0.387D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 1.060 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.435D-01 0.258D-01 :DIRP : |BROYD|= 0.277D-04 |PRATT|= 0.876D-04 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.546D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.988 0.000 0.000 -117.988 partial forces :FOR003: 3.ATOM 97.757 0.000 0.000 -97.757 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.988 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.757 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.988000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.757000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.18870 *10**21 V / m**2 V20 TOT/SRF= 0.16342 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09435 0.00000 0.00000 -0.09435 0.00000 0.00000 0.00000 -0.09435 0.00000 0.00000 -0.09435 0.00000 0.00000 0.00000 0.18870 0.00000 0.00000 0.18870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74592 *10**21 V / m**2 V20 TOT/SRF= -1.51201 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87296 0.00000 0.00000 0.87296 0.00000 0.00000 0.00000 0.87296 0.00000 0.00000 0.87296 0.00000 0.00000 0.00000 -1.74592 0.00000 0.00000 -1.74592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51036 *10**21 V / m**2 V20 TOT/SRF= -0.44199 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 -0.51036 0.00000 0.00000 -0.51036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.356 0.000 0.000 -544.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.442 0.000 0.000 -156.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274695E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274695E-01 :DEN : DENSITY INTEGRALS = -6269.142474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56198 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31609 -0.56198 -0.75412 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970474 -3.5970474 -3.5918439 -3.5918439 -3.5867971 :EIG00006: -3.5856624 -3.4738356 -3.4735544 -2.2207189 -2.2206040 :EIG00011: -2.2200100 -2.2199886 -2.2199659 -2.2199659 -2.2198757 :EIG00016: -2.2198757 -2.2189809 -2.2189427 -1.4116356 -1.4116356 :EIG00021: -1.4104091 -1.4100482 -1.4100482 -1.4087661 -0.5270508 :EIG00026: -0.4353866 -0.0143240 0.0531965 0.0978484 0.0978484 :EIG00031: 0.1387687 0.1766080 0.1766080 0.2460183 0.2479401 :EIG00036: 0.2869285 0.3136056 0.3136056 0.3300276 0.4281274 :EIG00041: 0.4752780 0.5164155 0.5164155 0.6300938 0.6611605 :EIG00046: 0.7265746 0.7983212 0.7983212 0.8242901 0.9734786 :EIG00051: 1.0542240 1.1097742 1.1259542 1.1259542 1.1567247 :EIG00056: 1.1567247 1.2010085 1.2391401 1.2898537 1.4046659 :EIG00061: 1.4046659 1.4630390 1.4630390 1.4714293 1.5007674 :EIG00066: 1.5787871 1.5993983 1.6442002 1.6442002 1.7027771 :EIG00071: 1.7305936 1.8856519 1.9289778 1.9375090 1.9375090 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083831 0.136477 2.00000000 :BAN00031: 31 0.107418 0.179204 2.00000000 :BAN00032: 32 0.126255 0.179204 2.00000000 :BAN00033: 33 0.158863 0.212237 2.00000000 :BAN00034: 34 0.182646 0.247282 2.00000000 :BAN00035: 35 0.188308 0.284180 2.00000000 :BAN00036: 36 0.189541 0.286934 2.00000000 :BAN00037: 37 0.238583 0.315406 1.92230933 :BAN00038: 38 0.238583 0.315842 1.89214535 :BAN00039: 39 0.268346 0.406337 0.10466968 :BAN00040: 40 0.268542 0.429874 0.08087563 :BAN00041: 41 0.351734 0.512987 0.00000000 :BAN00042: 42 0.351734 0.516415 0.00000000 :BAN00043: 43 0.515075 0.681178 0.00000000 :BAN00044: 44 0.538910 0.751359 0.00000000 :BAN00045: 45 0.615281 0.784071 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2151 0.0277 2.1324 4.3182 0.0000 1.3377 1.2607 1.2029 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1459 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.352650 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739955 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983968142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492413710 Ry :2S 001: 2S -59.415989029 Ry :2PP001: 2P* -51.118265155 Ry :2P 001: 2P -50.200836899 Ry :3S 001: 3S -6.085336562 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.373 0.000 0.000 426.373 :1S 002: 1S -860.325496406 Ry :2S 002: 2S -108.457619171 Ry :2PP002: 2P* -96.814209707 Ry :2P 002: 2P -94.126920222 Ry :3S 002: 3S -13.214216976 Ry :3PP002: 3P* -9.303157726 Ry :3P 002: 3P -8.934097069 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.691 0.000 0.000 58.691 :1S 003: 1S -75.265974747 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838869 0.000000 14883.121490 14888.960359 :RTO002: 2 39.080912 0.000000 34991.585336 35030.666248 :RTO003: 3 50.243784 0.000000 823.004951 873.248735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8480088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0003384 for atom 1 spin 1) 0.0001613 :BIG check (qbig,qrms,qtot) 0.113D-03 0.146D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00421 DISTAN 0.0000963 :CHARG: CLM CHARGE TOTAL 3.38454 DISTAN 0.0002486 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.9871 Expected 0.0258 Next 0.0204 All 0.9876 :INFO : Bounds 0.440D-01 0.200D+00 0.490D+01 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 4.608 RED 0.987 PRED 0.026 NEXT 0.020 :INFO : DMIXM and Projections 0.440D-01 0.204D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.883D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.639D-03 |PRATT|= 0.546D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.983 0.000 0.000 -117.983 partial forces :FOR003: 3.ATOM 97.751 0.000 0.000 -97.751 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.983 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.751 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.751000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.19137 *10**21 V / m**2 V20 TOT/SRF= 0.16573 -0.01907 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09569 0.00000 0.00000 -0.09569 0.00000 0.00000 0.00000 -0.09569 0.00000 0.00000 -0.09569 0.00000 0.00000 0.00000 0.19137 0.00000 0.00000 0.19137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74589 *10**21 V / m**2 V20 TOT/SRF= -1.51199 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87295 0.00000 0.00000 0.87295 0.00000 0.00000 0.00000 0.87295 0.00000 0.00000 0.87295 0.00000 0.00000 0.00000 -1.74589 0.00000 0.00000 -1.74589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40412E+00 :EFG003: EFG = -0.51043 *10**21 V / m**2 V20 TOT/SRF= -0.44204 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 0.25521 0.00000 0.00000 0.25521 0.00000 0.00000 0.00000 -0.51043 0.00000 0.00000 -0.51043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.355 0.000 0.000 -544.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.477 0.000 0.000 -156.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903120E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :DEN : DENSITY INTEGRALS = -6269.142335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56197 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01848 0.41199 -0.39351 v5,v5c,v5x -1.31609 -0.56197 -0.75412 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03482 0.63651 -0.60169 v5,v5c,v5x 0.03482 0.63651 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970444 -3.5970444 -3.5918410 -3.5918410 -3.5868124 :EIG00006: -3.5856778 -3.4738349 -3.4735537 -2.2207172 -2.2206022 :EIG00011: -2.2200082 -2.2199868 -2.2199644 -2.2199644 -2.2198742 :EIG00016: -2.2198742 -2.2189794 -2.2189412 -1.4116349 -1.4116349 :EIG00021: -1.4104083 -1.4100475 -1.4100475 -1.4087652 -0.5270492 :EIG00026: -0.4353852 -0.0143241 0.0532003 0.0978454 0.0978454 :EIG00031: 0.1387732 0.1766067 0.1766067 0.2460102 0.2479334 :EIG00036: 0.2869343 0.3136021 0.3136021 0.3300324 0.4281284 :EIG00041: 0.4752785 0.5164133 0.5164133 0.6300963 0.6611585 :EIG00046: 0.7265734 0.7983220 0.7983220 0.8242900 0.9734784 :EIG00051: 1.0542254 1.1097747 1.1259556 1.1259556 1.1567253 :EIG00056: 1.1567253 1.2010090 1.2391406 1.2898530 1.4046651 :EIG00061: 1.4046651 1.4630391 1.4630391 1.4714283 1.5007685 :EIG00066: 1.5787875 1.5993978 1.6442004 1.6442004 1.7027776 :EIG00071: 1.7305940 1.8856534 1.9289780 1.9375098 1.9375098 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083834 0.136479 2.00000000 :BAN00031: 31 0.107416 0.179205 2.00000000 :BAN00032: 32 0.126255 0.179205 2.00000000 :BAN00033: 33 0.158864 0.212238 2.00000000 :BAN00034: 34 0.182645 0.247275 2.00000000 :BAN00035: 35 0.188305 0.284174 2.00000000 :BAN00036: 36 0.189537 0.286940 2.00000000 :BAN00037: 37 0.238578 0.315403 1.92231920 :BAN00038: 38 0.238578 0.315839 1.89214673 :BAN00039: 39 0.268340 0.406336 0.10467026 :BAN00040: 40 0.268536 0.429875 0.08086382 :BAN00041: 41 0.351733 0.512985 0.00000000 :BAN00042: 42 0.351733 0.516413 0.00000000 :BAN00043: 43 0.515076 0.681178 0.00000000 :BAN00044: 44 0.538909 0.751360 0.00000000 :BAN00045: 45 0.615279 0.784072 0.00000000 Energy to separate low and high energystates: -0.07261 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3377 1.2607 1.2029 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4767 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.347025 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0744 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0893 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739997 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4588 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490024 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983977477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492423413 Ry :2S 001: 2S -59.415996118 Ry :2PP001: 2P* -51.118272613 Ry :2P 001: 2P -50.200844324 Ry :3S 001: 3S -6.085339915 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.372 0.000 0.000 426.372 :1S 002: 1S -860.325496791 Ry :2S 002: 2S -108.457619077 Ry :2PP002: 2P* -96.814209726 Ry :2P 002: 2P -94.126920225 Ry :3S 002: 3S -13.214215372 Ry :3PP002: 3P* -9.303156122 Ry :3P 002: 3P -8.934095444 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.694 0.000 0.000 58.694 :1S 003: 1S -75.265972234 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838870 0.000000 14883.121529 14888.960399 :RTO002: 2 39.080860 0.000000 34991.585205 35030.666065 :RTO003: 3 50.243766 0.000000 823.004910 873.248676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0003114 for atom 1 spin 1) 0.0001481 :BIG check (qbig,qrms,qtot) 0.104D-03 0.134D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000898 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0002310 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 0.9305 Expected 0.0204 Next 0.0161 All 0.9293 :INFO : Bounds 0.474D-01 0.200D+00 0.622D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.651 RED 0.930 PRED 0.020 NEXT 0.016 :INFO : DMIXM and Projections 0.474D-01 0.161D-01 :DIRP : |BROYD|= 0.367D-03 |PRATT|= 0.894D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.547D-03 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.983 0.000 0.000 -117.983 partial forces :FOR003: 3.ATOM 97.783 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.983 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.783000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30671E+00 :EFG001: EFG = 0.20229 *10**21 V / m**2 V20 TOT/SRF= 0.17519 -0.01903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10114 0.00000 0.00000 -0.10114 0.00000 0.00000 0.00000 -0.10114 0.00000 0.00000 -0.10114 0.00000 0.00000 0.00000 0.20229 0.00000 0.00000 0.20229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10475E+00 :EFG002: EFG = -1.74498 *10**21 V / m**2 V20 TOT/SRF= -1.51119 -0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87249 0.00000 0.00000 0.87249 0.00000 0.00000 0.00000 0.87249 0.00000 0.00000 0.87249 0.00000 0.00000 0.00000 -1.74498 0.00000 0.00000 -1.74498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51058 *10**21 V / m**2 V20 TOT/SRF= -0.44217 -0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25529 0.00000 0.00000 0.25529 0.00000 0.00000 0.00000 0.25529 0.00000 0.00000 0.25529 0.00000 0.00000 0.00000 -0.51058 0.00000 0.00000 -0.51058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.236 0.000 0.000 -544.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.548 0.000 0.000 -156.548 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4184149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274705E-01 :DEN : DENSITY INTEGRALS = -6269.142192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01847 0.41198 -0.39351 v5,v5c,v5x -1.31606 -0.56193 -0.75413 :VZERY:v0,v0c,v0x -0.65298 0.00000 -0.65298 v5,v5c,v5x -0.65298 0.00000 -0.65298 :VZERX:v0,v0c,v0x 0.03483 0.63652 -0.60169 v5,v5c,v5x 0.03483 0.63652 -0.60169 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970333 -3.5970333 -3.5918298 -3.5918298 -3.5868577 :EIG00006: -3.5857231 -3.4738360 -3.4735548 -2.2207101 -2.2205951 :EIG00011: -2.2200010 -2.2199796 -2.2199577 -2.2199577 -2.2198675 :EIG00016: -2.2198675 -2.2189728 -2.2189346 -1.4116361 -1.4116361 :EIG00021: -1.4104090 -1.4100487 -1.4100487 -1.4087659 -0.5270443 :EIG00026: -0.4353813 -0.0143240 0.0532136 0.0978366 0.0978366 :EIG00031: 0.1387893 0.1766030 0.1766030 0.2459862 0.2479132 :EIG00036: 0.2869542 0.3135921 0.3135921 0.3300492 0.4281317 :EIG00041: 0.4752791 0.5164065 0.5164065 0.6301041 0.6611514 :EIG00046: 0.7265681 0.7983242 0.7983242 0.8242898 0.9734762 :EIG00051: 1.0542294 1.1097755 1.1259597 1.1259597 1.1567264 :EIG00056: 1.1567264 1.2010095 1.2391410 1.2898509 1.4046621 :EIG00061: 1.4046621 1.4630383 1.4630383 1.4714239 1.5007721 :EIG00066: 1.5787888 1.5993954 1.6442000 1.6442000 1.7027777 :EIG00071: 1.7305951 1.8856576 1.9289781 1.9375120 1.9375120 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083843 0.136484 2.00000000 :BAN00031: 31 0.107412 0.179212 2.00000000 :BAN00032: 32 0.126255 0.179212 2.00000000 :BAN00033: 33 0.158866 0.212241 2.00000000 :BAN00034: 34 0.182640 0.247251 2.00000000 :BAN00035: 35 0.188297 0.284156 2.00000000 :BAN00036: 36 0.189526 0.286960 2.00000000 :BAN00037: 37 0.238562 0.315393 1.92234876 :BAN00038: 38 0.238562 0.315829 1.89214983 :BAN00039: 39 0.268322 0.406332 0.10467335 :BAN00040: 40 0.268518 0.429879 0.08082806 :BAN00041: 41 0.351731 0.512978 0.00000000 :BAN00042: 42 0.351731 0.516407 0.00000000 :BAN00043: 43 0.515078 0.681176 0.00000000 :BAN00044: 44 0.538907 0.751362 0.00000000 :BAN00045: 45 0.615273 0.784073 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2152 0.0277 2.1324 4.3182 0.0000 1.3379 1.2605 1.2028 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5530 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1460 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.329630 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622110.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6124 0.1004 0.0545 0.2121 0.0094 0.2265 :VZZ002: EFG INSIDE SPHERE 2 = -1.739969 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.490028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.983977223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492444178 Ry :2S 001: 2S -59.416012965 Ry :2PP001: 2P* -51.118290069 Ry :2P 001: 2P -50.200861724 Ry :3S 001: 3S -6.085348169 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.306 0.000 0.000 426.306 :1S 002: 1S -860.325490649 Ry :2S 002: 2S -108.457613145 Ry :2PP002: 2P* -96.814203824 Ry :2P 002: 2P -94.126914318 Ry :3S 002: 3S -13.214208365 Ry :3PP002: 3P* -9.303149130 Ry :3P 002: 3P -8.934088443 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.700 0.000 0.000 58.700 :1S 003: 1S -75.265971351 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838864 0.000000 14883.121597 14888.960461 :RTO002: 2 39.080696 0.000000 34991.584932 35030.665629 :RTO003: 3 50.243764 0.000000 823.004881 873.248645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5777003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1067882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DIS : CHARGE DISTANCE ( 0.0002415 for atom 1 spin 1) 0.0001138 :BIG check (qbig,qrms,qtot) 0.805D-04 0.103D-03 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00422 DISTAN 0.0000688 :CHARG: CLM CHARGE TOTAL 3.38455 DISTAN 0.0001767 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 0.7656 Expected 0.0161 Next 0.0686 All 0.7650 :INFO : Bounds 0.619D-01 0.200D+00 0.146D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 5.311 RED 0.766 PRED 0.016 NEXT 0.069 :INFO : DMIXM and Projections 0.619D-01 0.686D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.102D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.658D-02 |PRATT|= 0.549D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.930 0.000 0.000 -117.930 partial forces :FOR003: 3.ATOM 97.848 0.000 0.000 -97.848 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.930 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.848 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.848000000 partial forces ------- NaFeAs.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.24494 *10**21 V / m**2 V20 TOT/SRF= 0.21213 -0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12247 0.00000 0.00000 -0.12247 0.00000 0.00000 0.00000 -0.12247 0.00000 0.00000 -0.12247 0.00000 0.00000 0.00000 0.24494 0.00000 0.00000 0.24494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.10476E+00 :EFG002: EFG = -1.73980 *10**21 V / m**2 V20 TOT/SRF= -1.50671 -0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86990 0.00000 0.00000 0.86990 0.00000 0.00000 0.00000 0.86990 0.00000 0.00000 0.86990 0.00000 0.00000 0.00000 -1.73980 0.00000 0.00000 -1.73980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 0.25547 0.00000 0.00000 0.25547 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.916 0.000 0.000 -543.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.618 0.000 0.000 -156.618 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274594E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274594E-01 :DEN : DENSITY INTEGRALS = -6269.141226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41198 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41198 -0.39352 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170 ------- NaFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 70 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5970046 -3.5970046 -3.5918013 -3.5918013 -3.5870105 :EIG00006: -3.5858761 -3.4738353 -3.4735542 -2.2206959 -2.2205810 :EIG00011: -2.2199864 -2.2199650 -2.2199439 -2.2199439 -2.2198536 :EIG00016: -2.2198536 -2.2189592 -2.2189210 -1.4116360 -1.4116360 :EIG00021: -1.4104075 -1.4100485 -1.4100485 -1.4087643 -0.5270360 :EIG00026: -0.4353755 -0.0143263 0.0532498 0.0977996 0.0977996 :EIG00031: 0.1388327 0.1765827 0.1765827 0.2459005 0.2478430 :EIG00036: 0.2870106 0.3135521 0.3135521 0.3300957 0.4281398 :EIG00041: 0.4752782 0.5163783 0.5163783 0.6301231 0.6611236 :EIG00046: 0.7265449 0.7983315 0.7983315 0.8242852 0.9734664 :EIG00051: 1.0542417 1.1097765 1.1259665 1.1259665 1.1567284 :EIG00056: 1.1567284 1.2010078 1.2391364 1.2898506 1.4046520 :EIG00061: 1.4046520 1.4630313 1.4630313 1.4714062 1.5007757 :EIG00066: 1.5787919 1.5993815 1.6442005 1.6442005 1.7027737 :EIG00071: 1.7305992 1.8856674 1.9289771 1.9375182 1.9375182 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- NaFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.083867 0.136492 2.00000000 :BAN00031: 31 0.107390 0.179228 2.00000000 :BAN00032: 32 0.126245 0.179228 2.00000000 :BAN00033: 33 0.158874 0.212244 2.00000000 :BAN00034: 34 0.182617 0.247168 2.00000000 :BAN00035: 35 0.188264 0.284092 2.00000000 :BAN00036: 36 0.189482 0.287017 2.00000000 :BAN00037: 37 0.238505 0.315354 1.92244630 :BAN00038: 38 0.238505 0.315791 1.89216339 :BAN00039: 39 0.268255 0.406316 0.10468115 :BAN00040: 40 0.268451 0.429887 0.08070916 :BAN00041: 41 0.351715 0.512950 0.00000000 :BAN00042: 42 0.351715 0.516378 0.00000000 :BAN00043: 43 0.515079 0.681168 0.00000000 :BAN00044: 44 0.538901 0.751366 0.00000000 :BAN00045: 45 0.615254 0.784070 0.00000000 Energy to separate low and high energystates: -0.07260 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.79267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.38322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.107768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4069 6.4506 6.2154 0.0277 2.1324 4.3182 0.0000 1.3382 1.2599 1.2025 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0886 -0.4883 6.0638 -3.5531 0.0692 -0.4766 0.0060 -0.6921 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3183 0.0619 0.3868 0.0991 6.1462 0.2257 0.0217 0.1443 :VZZ001: EFG INSIDE SPHERE 1 = 0.273654 UP TO R = 2.42000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1986 1.622010.0162 0.0096 0.5477 1.0743 0.0000 2.0039 2.0048 2.0028 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1187 -0.4470 0.0097 -0.5976 9.9617 -2.2199 0.0002 -2.3348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.0894 1.6123 0.1004 0.0545 0.2121 0.0094 0.2264 :VZZ002: EFG INSIDE SPHERE 2 = -1.739672 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.254870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1176 6.0865 0.0428 0.0066 2.0345 4.0520 0.0000 0.0100 0.0132 0.0045 0.0151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0056 -3.4620 5.9720 -1.4091 0.0035 -0.4587 0.0007 -0.4946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1120 0.0942 0.1146 0.1282 0.0394 0.1525 0.0059 0.1485 :VZZ003: EFG INSIDE SPHERE 3 = -0.489986 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -115.984362464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8294294012 = 26.1215366692 sum_i Sigma_oo(i)*n(i)/2= 81.5909169518 *n/2= 81.6235723498 :EORB -0.704726076888 ------- NaFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.492495220 Ry :2S 001: 2S -59.416063371 Ry :2PP001: 2P* -51.118340863 Ry :2P 001: 2P -50.200912479 Ry :3S 001: 3S -6.085381700 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 426.126 0.000 0.000 426.126 :1S 002: 1S -860.325475528 Ry :2S 002: 2S -108.457600407 Ry :2PP002: 2P* -96.814190854 Ry :2P 002: 2P -94.126901381 Ry :3S 002: 3S -13.214193971 Ry :3PP002: 3P* -9.303134745 Ry :3P 002: 3P -8.934074022 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 58.697 0.000 0.000 58.697 :1S 003: 1S -75.265967048 Ry ------- NaFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838887 0.000000 14883.121685 14888.960572 :RTO002: 2 39.080283 0.000000 34991.584689 35030.664972 :RTO003: 3 50.243711 0.000000 823.005028 873.248739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0000335 for atom 2 spin 1) 0.0000242 :BIG check (qbig,qrms,qtot) 0.112D-04 0.184D-04 0.242D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.00413 DISTAN 0.0000117 :CHARG: CLM CHARGE TOTAL 3.38456 DISTAN 0.0000103 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 487 :INFO : Reduction 0.1275 Expected 0.0686 Next 0.9619 All 0.0645 :INFO : Bounds 0.124D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.819 RED 0.128 PRED 0.069 NEXT 0.962 :INFO : DMIXM and Projections 0.104D+00 0.962D+00 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.266D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.680D-04 |PRATT|= 0.592D-04 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.790 0.000 0.000 -117.790 partial forces :FOR003: 3.ATOM 97.921 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.790 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.921 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.921000000 partial forces