------- La2CuO4.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41332E+00 :EFG001: EFG = -7.16768 *10**21 V / m**2 V20 TOT/SRF= -6.20739 -0.16656 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.58384 0.00000 0.00000 3.58384 0.00000 0.00000 0.00000 3.58384 0.00000 0.00000 3.58384 0.00000 0.00000 0.00000 -7.16768 0.00000 0.00000 -7.16768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16850E+00 :EFG002: EFG = -17.06389 *10**21 V / m**2 V20 TOT/SRF= -14.77776 -0.05358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.53194 0.00000 0.00000 8.53194 0.00000 0.00000 0.00000 8.53194 0.00000 0.00000 8.53194 0.00000 0.00000 0.00000 -17.06389 0.00000 0.00000 -17.06389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69811E+00 :EFG003: EFG = 8.32621 *10**21 V / m**2 V20 TOT/SRF= -2.40511 -0.29547 V22 TOT/SRF= 6.93762 0.51975 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.32621 0.00000 0.00000 8.32621 0.00000 0.00000 0.00000 -5.54903 0.00000 0.00000 -5.54903 0.00000 0.00000 0.00000 -2.77719 0.00000 0.00000 -2.77719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.33291 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80799E+00 :EFG004: EFG = -2.39576 *10**21 V / m**2 V20 TOT/SRF= -2.07479 0.15026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.19788 0.00000 0.00000 1.19788 0.00000 0.00000 0.00000 1.19788 0.00000 0.00000 1.19788 0.00000 0.00000 0.00000 -2.39576 0.00000 0.00000 -2.39576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.137 0.000 0.000 -510.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 9.002 0.000 0.000 9.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1095610E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1095610E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089496E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7218584E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7218584E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7906298E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7906298E-04 :DEN : DENSITY INTEGRALS = -14773.494691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48873 -0.48873 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46600 -1.46600 :VZERO:v0,v0c,v0x -1.44259 -0.48873 -0.95386 v5,v5c,v5x -1.44259 -0.48873 -0.95386 :VZERY:v0,v0c,v0x -2.44889 -1.46600 -0.98289 v5,v5c,v5x -2.44889 -1.46600 -0.98289 :VZERX:v0,v0c,v0x -0.81258 0.00000 -0.81258 v5,v5c,v5x -0.81258 0.00000 -0.81258 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4400 E(BOTTOM)= -4.555 E(TOP)= -4.325 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.070 E(TOP)= 0.910 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4339173 -4.4339116 -4.3854089 -1.6279179 -1.6162548 :EIG00006: -0.7333226 -0.6118533 -0.6093238 -0.5773398 -0.4176034 :EIG00011: -0.4056185 -0.4042452 -0.3967301 -0.3718699 -0.3247255 :EIG00016: 0.2959147 0.3141585 0.3524521 0.4172563 0.4172707 :EIG00021: 0.4524263 0.4886002 0.4920410 0.5000917 0.5210172 :EIG00026: 0.5418925 0.5469615 0.5521098 0.5539118 0.5978027 :EIG00031: 0.6271340 0.6277325 0.8408924 0.8957529 0.9143981 :EIG00036: 0.9503090 0.9527252 0.9541363 0.9641986 0.9660688 :EIG00041: 0.9680856 0.9721704 0.9726453 0.9794582 0.9811093 :EIG00046: 0.9905628 0.9914945 0.9992427 1.0247059 1.0641773 :EIG00051: 1.1043828 1.1101273 1.1140110 1.1155749 1.1758287 :EIG00056: 1.2235445 1.2490970 1.3272946 1.5901625 1.6310193 :EIG00061: 1.6929264 1.7224508 1.8320428 1.8503940 1.8869841 :EIG00066: 1.9016342 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442293 0.496045 2.00000000 :BAN00023: 23 0.449496 0.501957 2.00000000 :BAN00024: 24 0.465532 0.514011 2.00000000 :BAN00025: 25 0.478649 0.557600 2.00000000 :BAN00026: 26 0.496677 0.558336 2.00000000 :BAN00027: 27 0.519944 0.576598 2.00000000 :BAN00028: 28 0.543525 0.629303 2.00000000 :BAN00029: 29 0.553912 0.639565 2.00000000 :BAN00030: 30 0.566236 0.641592 2.00000000 :BAN00031: 31 0.574042 0.683878 2.00000000 :BAN00032: 32 0.619480 0.874085 1.00000000 :BAN00033: 33 0.776328 0.934029 0.00000000 :BAN00034: 34 0.876307 0.938861 0.00000000 :BAN00035: 35 0.908413 0.941891 0.00000000 :BAN00036: 36 0.939619 0.957388 0.00000000 :BAN00037: 37 0.940819 0.960414 0.00000000 Energy to separate low and high energystates: 0.09391 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22485 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.71667 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.021321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1988 6.1712 8.6248 0.0215 2.0262 4.1451 0.0000 1.8384 1.8484 1.2805 3.6575 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0297 -0.6690 6.0027 -4.3978 0.0452 -0.5869 0.0037 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1691 0.3254 0.1686 0.4640 8.5796 0.5871 0.0178 0.4549 :VZZ001: EFG INSIDE SPHERE 1 = -14.134736 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.376578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8862 5.0293 0.3167 0.1392 1.6881 3.3412 0.0000 0.0935 0.0595 0.0431 0.1205 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8444 -1.6093 4.7564 -0.4189 0.0121 -0.5491 0.0037 -0.5297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4259 0.2729 0.4284 0.3046 0.4400 0.1356 0.4609 :VZZ002: EFG INSIDE SPHERE 2 = -17.242583 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.447333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6351 3.7865 0.0198 0.0044 1.2054 1.3081 1.2731 0.0027 0.0055 0.0050 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6006 -0.6332 0.0348 -0.5147 0.0029 -0.8971 0.0005 -1.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0344 0.5385 3.7517 0.4128 0.0170 0.5696 0.0039 0.5389 VXX VYY VZZ UP TO R :VZZ003: 5.24886 -4.07430 -1.17456 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.308334 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6388 3.6623 0.0061 0.0009 1.2557 2.4065 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5384 0.0405 -0.4523 0.0029 -0.5182 0.0005 -0.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0145 0.4737 3.6218 0.4677 0.0032 0.5037 0.0004 0.4879 :VZZ004: EFG INSIDE SPHERE 4 = -2.848012 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000467 :SUM : SUM OF EIGENVALUES = -26.967669587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 350.44755266 = 78.5801817166 sum_i Sigma_oo(i)*n(i)/2= 352.638428339 *n/2= 353.904022757 :EORB -0.254045888611 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.502459722 Ry :2S 001: 2S -77.201144477 Ry :2PP001: 2P* -67.517735439 Ry :2P 001: 2P -66.011525668 Ry :3S 001: 3S -7.550257078 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 484.216 0.000 0.000 484.216 :1S 002: 1S -2844.581078965 Ry :2S 002: 2S -451.566487608 Ry :2PP002: 2P* -425.780632693 Ry :2P 002: 2P -395.415342878 Ry :3S 002: 3S -95.571604734 Ry :3PP002: 3P* -84.705631181 Ry :3P 002: 3P -78.787143495 Ry :3DD002: 3D* -59.765351009 Ry :3D 002: 3D -58.499192587 Ry :4S 002: 4S -18.276455094 Ry :4PP002: 4P* -14.279538435 Ry :4P 002: 4P -13.021646536 Ry :4DD002: 4D* -6.472953615 Ry :4D 002: 4D -6.254793242 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.469840342 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.335 0.000 0.000 -6.335 :1S 004: 1S -36.426482803 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.023666 0.000000 22630.617487 22637.641153 :RTO002: 2 491.311691 0.000000 537553.484832 538044.796523 :RTO003: 3 15.069810 0.000000 304.062795 319.132605 :RTO004: 4 15.199603 0.000000 304.078242 319.277844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7146398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0184024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3737958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4473333 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3083338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99197 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7520281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0801571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3840240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3973764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3025070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0489629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0072975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0439636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0050141 :DIS : CHARGE DISTANCE ( 0.0489629 for atom 1 spin 1) 0.0230733 :BIG check (qbig,qrms,qtot) 0.163D-01 0.214D-01 0.231D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54906 DISTAN 0.0095513 :CHARG: CLM CHARGE TOTAL 5.19935 DISTAN 0.0179493 :REDuction and DMIX in Broyd: 1.0549 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7512942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0786132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3837683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3986253 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3026527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.684040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 25.921 0.000 0.000 -25.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 2.667 0.000 0.000 2.667 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 -25.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 2.667 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 -25.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.667000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41303E+00 :EFG001: EFG = -7.34586 *10**21 V / m**2 V20 TOT/SRF= -6.36170 -0.16622 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.67293 0.00000 0.00000 3.67293 0.00000 0.00000 0.00000 3.67293 0.00000 0.00000 3.67293 0.00000 0.00000 0.00000 -7.34586 0.00000 0.00000 -7.34586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16845E+00 :EFG002: EFG = -17.06937 *10**21 V / m**2 V20 TOT/SRF= -14.78251 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.53468 0.00000 0.00000 8.53468 0.00000 0.00000 0.00000 8.53468 0.00000 0.00000 8.53468 0.00000 0.00000 0.00000 -17.06937 0.00000 0.00000 -17.06937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69856E+00 :EFG003: EFG = 8.26850 *10**21 V / m**2 V20 TOT/SRF= -2.37870 -0.29556 V22 TOT/SRF= 6.89516 0.52037 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.26850 0.00000 0.00000 8.26850 0.00000 0.00000 0.00000 -5.52182 0.00000 0.00000 -5.52182 0.00000 0.00000 0.00000 -2.74669 0.00000 0.00000 -2.74669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.33563 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80795E+00 :EFG004: EFG = -2.40132 *10**21 V / m**2 V20 TOT/SRF= -2.07961 0.15029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.20066 0.00000 0.00000 1.20066 0.00000 0.00000 0.00000 1.20066 0.00000 0.00000 1.20066 0.00000 0.00000 0.00000 -2.40132 0.00000 0.00000 -2.40132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.394 0.000 0.000 -513.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 8.746 0.000 0.000 8.746 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1098114E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1098114E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3090660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3090660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7199586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7199586E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7909881E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7909881E-04 :DEN : DENSITY INTEGRALS = -14773.440669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 -0.48847 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46594 -1.46594 :VZERO:v0,v0c,v0x -1.44232 -0.48847 -0.95385 v5,v5c,v5x -1.44232 -0.48847 -0.95385 :VZERY:v0,v0c,v0x -2.44882 -1.46594 -0.98288 v5,v5c,v5x -2.44882 -1.46594 -0.98288 :VZERX:v0,v0c,v0x -0.81257 0.00000 -0.81257 v5,v5c,v5x -0.81257 0.00000 -0.81257 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4425 E(BOTTOM)= -4.555 E(TOP)= -4.330 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.070 E(TOP)= 0.910 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4357376 -4.4357319 -4.3867434 -1.6280394 -1.6163822 :EIG00006: -0.7326137 -0.6109055 -0.6092531 -0.5773314 -0.4177141 :EIG00011: -0.4057234 -0.4043206 -0.3968078 -0.3719252 -0.3246667 :EIG00016: 0.2965410 0.3147186 0.3528611 0.4170908 0.4178125 :EIG00021: 0.4522308 0.4888866 0.4918620 0.5001869 0.5208684 :EIG00026: 0.5410170 0.5461243 0.5518088 0.5535952 0.5978939 :EIG00031: 0.6264148 0.6269358 0.8408381 0.8957021 0.9142884 :EIG00036: 0.9501242 0.9525320 0.9539371 0.9640234 0.9658895 :EIG00041: 0.9678943 0.9719815 0.9724579 0.9792854 0.9809736 :EIG00046: 0.9903918 0.9913228 0.9991355 1.0246867 1.0641335 :EIG00051: 1.1043662 1.1101300 1.1140145 1.1156210 1.1757929 :EIG00056: 1.2236321 1.2492449 1.3272044 1.5901926 1.6310663 :EIG00061: 1.6929639 1.7224149 1.8321963 1.8504846 1.8868903 :EIG00066: 1.9015436 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442568 0.495908 2.00000000 :BAN00023: 23 0.449272 0.501827 2.00000000 :BAN00024: 24 0.465903 0.513846 2.00000000 :BAN00025: 25 0.478665 0.557625 2.00000000 :BAN00026: 26 0.496647 0.558374 2.00000000 :BAN00027: 27 0.519972 0.577617 2.00000000 :BAN00028: 28 0.543440 0.628418 2.00000000 :BAN00029: 29 0.553595 0.638926 2.00000000 :BAN00030: 30 0.565714 0.640984 2.00000000 :BAN00031: 31 0.572465 0.683273 2.00000000 :BAN00032: 32 0.618684 0.873688 1.00000000 :BAN00033: 33 0.776266 0.933863 0.00000000 :BAN00034: 34 0.876276 0.938689 0.00000000 :BAN00035: 35 0.908357 0.941721 0.00000000 :BAN00036: 36 0.939437 0.957188 0.00000000 :BAN00037: 37 0.940642 0.960265 0.00000000 Energy to separate low and high energystates: 0.09434 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22416 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.001081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1980 6.1722 8.6043 0.0215 2.0262 4.1460 0.0000 1.8458 1.8515 1.2465 3.6605 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0297 -0.6681 6.0027 -4.3995 0.0453 -0.5861 0.0037 -0.5890 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1682 0.3254 0.1695 0.4673 8.5590 0.5333 0.0178 0.4875 :VZZ001: EFG INSIDE SPHERE 1 = -15.876018 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.376841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8862 5.0295 0.3168 0.1391 1.6882 3.3413 0.0000 0.0935 0.0595 0.0432 0.1207 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8444 -1.6094 4.7566 -0.4190 0.0121 -0.5488 0.0037 -0.5294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4652 0.2729 0.4663 0.3047 0.4557 0.1354 0.4745 :VZZ002: EFG INSIDE SPHERE 2 = -17.304549 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.455271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6338 3.7960 0.0195 0.0044 1.2159 1.3080 1.2721 0.0027 0.0052 0.0050 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6003 -0.6322 0.0347 -0.5149 0.0029 -0.8968 0.0005 -1.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0336 0.5396 3.7613 0.4641 0.0167 0.5306 0.0039 0.4810 VXX VYY VZZ UP TO R :VZZ003: 4.64687 -3.80816 -0.83871 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.309007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6388 3.6630 0.0061 0.0009 1.2565 2.4065 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6243 -0.5384 0.0405 -0.4524 0.0029 -0.5182 0.0005 -0.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0145 0.4973 3.6225 0.4582 0.0032 0.5056 0.0004 0.4949 :VZZ004: EFG INSIDE SPHERE 4 = -2.888468 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001049 :SUM : SUM OF EIGENVALUES = -26.969514602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.565610811 = 78.7194606327 sum_i Sigma_oo(i)*n(i)/2= 353.869397743 *n/2= 355.098217157 :EORB -0.259641800263 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.504882611 Ry :2S 001: 2S -77.203506318 Ry :2PP001: 2P* -67.520115920 Ry :2P 001: 2P -66.013904029 Ry :3S 001: 3S -7.551971256 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 486.883 0.000 0.000 486.883 :1S 002: 1S -2844.581386293 Ry :2S 002: 2S -451.566792296 Ry :2PP002: 2P* -425.780938076 Ry :2P 002: 2P -395.415648018 Ry :3S 002: 3S -95.571897817 Ry :3PP002: 3P* -84.705924968 Ry :3P 002: 3P -78.787436250 Ry :3DD002: 3D* -59.765646047 Ry :3D 002: 3D -58.499487325 Ry :4S 002: 4S -18.276702873 Ry :4PP002: 4P* -14.279783191 Ry :4P 002: 4P -13.021887460 Ry :4DD002: 4D* -6.473185890 Ry :4D 002: 4D -6.255024160 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.467567761 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.222 0.000 0.000 -6.222 :1S 004: 1S -36.426322936 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.993680 0.000000 22630.636245 22637.629925 :RTO002: 2 491.336352 0.000000 537553.493464 538044.829816 :RTO003: 3 15.050479 0.000000 304.061726 319.112206 :RTO004: 4 15.198581 0.000000 304.078139 319.276720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7177152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9981638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3740593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4552705 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3090068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99255 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7512942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0786132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3837683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3986253 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3026527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0640997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0495955 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0054557 :DIS : CHARGE DISTANCE ( 0.0640997 for atom 1 spin 1) 0.0268659 :BIG check (qbig,qrms,qtot) 0.214D-01 0.256D-01 0.269D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54980 DISTAN 0.0115671 :CHARG: CLM CHARGE TOTAL 5.19936 DISTAN 0.0221940 :REDuction and DMIX in Broyd: 1.0477 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 1.2238 Expected 1.0000 Next 0.3235 All 1.2354 :INFO : Bounds 0.202D-01 0.200D+00 0.309D+00 0.202D-01 :DIRM : MEMORY 1/8 RESCALE 4.702 RED 1.224 PRED 1.000 NEXT 0.323 :INFO : DMIXM and Projections 0.202D-01 0.323D+00 :DIRP : |BROYD|= 0.180D-01 |PRATT|= 0.396D-02 ANGLE= 179.3 DEGREES :DIRB : |BROYD|= 0.869D-01 |PRATT|= 0.192D-01 ANGLE= 179.1 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7538637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0858922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3847080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3933572 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3020568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.680226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 26.511 0.000 0.000 -26.511 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 2.524 0.000 0.000 2.524 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -26.511 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 2.524 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -26.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.524000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41459E+00 :EFG001: EFG = -6.55004 *10**21 V / m**2 V20 TOT/SRF= -5.67250 -0.16744 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.27502 0.00000 0.00000 3.27502 0.00000 0.00000 0.00000 3.27502 0.00000 0.00000 3.27502 0.00000 0.00000 0.00000 -6.55004 0.00000 0.00000 -6.55004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16859E+00 :EFG002: EFG = -17.04419 *10**21 V / m**2 V20 TOT/SRF= -14.76070 -0.05313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.52209 0.00000 0.00000 8.52209 0.00000 0.00000 0.00000 8.52209 0.00000 0.00000 8.52209 0.00000 0.00000 0.00000 -17.04419 0.00000 0.00000 -17.04419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69679E+00 :EFG003: EFG = 8.52789 *10**21 V / m**2 V20 TOT/SRF= -2.49864 -0.29491 V22 TOT/SRF= 7.08530 0.51734 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.52789 0.00000 0.00000 8.52789 0.00000 0.00000 0.00000 -5.64271 0.00000 0.00000 -5.64271 0.00000 0.00000 0.00000 -2.88518 0.00000 0.00000 -2.88518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.32335 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80805E+00 :EFG004: EFG = -2.37765 *10**21 V / m**2 V20 TOT/SRF= -2.05910 0.15007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.18882 0.00000 0.00000 1.18882 0.00000 0.00000 0.00000 1.18882 0.00000 0.00000 1.18882 0.00000 0.00000 0.00000 -2.37765 0.00000 0.00000 -2.37765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 501.627 0.000 0.000 -501.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 10.096 0.000 0.000 10.096 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1086823E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1086823E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3086061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3086061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7290814E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7290814E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7896622E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7896622E-04 :DEN : DENSITY INTEGRALS = -14773.686949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48928 -0.48928 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46616 -1.46616 :VZERO:v0,v0c,v0x -1.44316 -0.48928 -0.95388 v5,v5c,v5x -1.44316 -0.48928 -0.95388 :VZERY:v0,v0c,v0x -2.44909 -1.46616 -0.98293 v5,v5c,v5x -2.44909 -1.46616 -0.98293 :VZERX:v0,v0c,v0x -0.81262 0.00000 -0.81262 v5,v5c,v5x -0.81262 0.00000 -0.81262 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4350 E(BOTTOM)= -4.550 E(TOP)= -4.320 LOCAL ORBITAL :E2_0001: E( 2)= 0.4950 E(BOTTOM)= 0.070 E(TOP)= 0.920 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5450 E(BOTTOM)= -1.720 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4268034 -4.4267977 -4.3800094 -1.6276494 -1.6159693 :EIG00006: -0.7354995 -0.6147370 -0.6095898 -0.5774224 -0.4173565 :EIG00011: -0.4053910 -0.4041014 -0.3965810 -0.3717872 -0.3249741 :EIG00016: 0.2940674 0.3125723 0.3512162 0.4155881 0.4180055 :EIG00021: 0.4533315 0.4877440 0.4926597 0.4998712 0.5215015 :EIG00026: 0.5454203 0.5498646 0.5539266 0.5556381 0.5976729 :EIG00031: 0.6304193 0.6310715 0.8409722 0.8958337 0.9146278 :EIG00036: 0.9507531 0.9531937 0.9546296 0.9646058 0.9664961 :EIG00041: 0.9685416 0.9726209 0.9730949 0.9798617 0.9814125 :EIG00046: 0.9909572 0.9918890 0.9994864 1.0246621 1.0642588 :EIG00051: 1.1044021 1.1100904 1.1139618 1.1155301 1.1758752 :EIG00056: 1.2232020 1.2485698 1.3276703 1.5901963 1.6308831 :EIG00061: 1.6927918 1.7224759 1.8316577 1.8501860 1.8873301 :EIG00066: 1.9019650 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442034 0.496420 2.00000000 :BAN00023: 23 0.450303 0.505861 2.00000000 :BAN00024: 24 0.464565 0.514633 2.00000000 :BAN00025: 25 0.478588 0.557471 2.00000000 :BAN00026: 26 0.496832 0.558171 2.00000000 :BAN00027: 27 0.519856 0.573446 2.00000000 :BAN00028: 28 0.547105 0.633024 2.00000000 :BAN00029: 29 0.555638 0.642423 2.00000000 :BAN00030: 30 0.568663 0.644339 2.00000000 :BAN00031: 31 0.580241 0.686411 2.00000000 :BAN00032: 32 0.622877 0.876153 0.99998782 :BAN00033: 33 0.776442 0.934414 0.00000000 :BAN00034: 34 0.876333 0.939269 0.00000000 :BAN00035: 35 0.908495 0.942297 0.00000000 :BAN00036: 36 0.940068 0.957903 0.00000000 :BAN00037: 37 0.941242 0.960748 0.00000000 Energy to separate low and high energystates: 0.09274 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22782 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.960668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1968 6.1717 8.5656 0.0215 2.0260 4.1457 0.0000 1.8443 1.8500 1.2174 3.6540 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0295 -0.6717 6.0025 -4.3914 0.0447 -0.5894 0.0037 -0.5922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1672 0.3250 0.1692 0.4742 8.5209 0.5429 0.0178 0.4830 :VZZ001: EFG INSIDE SPHERE 1 = -17.119658 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.373529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8861 5.0290 0.3153 0.1380 1.6879 3.3410 0.0000 0.0934 0.0594 0.0428 0.1198 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8443 -1.6090 4.7557 -0.4188 0.0121 -0.5499 0.0037 -0.5306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0417 0.4467 0.2733 0.4613 0.3032 0.4519 0.1343 0.4738 :VZZ002: EFG INSIDE SPHERE 2 = -17.217247 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.480389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6349 3.8200 0.0196 0.0044 1.2319 1.3118 1.2763 0.0027 0.0052 0.0050 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6018 -0.6361 0.0350 -0.5142 0.0029 -0.8983 0.0005 -1.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.5428 3.7850 0.4488 0.0167 0.5424 0.0039 0.4966 VXX VYY VZZ UP TO R :VZZ003: 4.02046 -3.48217 -0.53829 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.310384 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6389 3.6643 0.0061 0.0009 1.2570 2.4073 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6245 -0.5386 0.0405 -0.4522 0.0029 -0.5180 0.0005 -0.5535 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0144 0.4882 3.6238 0.4689 0.0032 0.5047 0.0004 0.4943 :VZZ004: EFG INSIDE SPHERE 4 = -2.892343 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000700 :SUM : SUM OF EIGENVALUES = -26.900406778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.000008085 = 78.7687706581 sum_i Sigma_oo(i)*n(i)/2= 354.327585546 *n/2= 355.588228617 :EORB -0.263729367848 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.492903717 Ry :2S 001: 2S -77.191831884 Ry :2PP001: 2P* -67.508348496 Ry :2P 001: 2P -66.002147173 Ry :3S 001: 3S -7.543501586 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 477.271 0.000 0.000 477.271 :1S 002: 1S -2844.580319932 Ry :2S 002: 2S -451.565732920 Ry :2PP002: 2P* -425.779876691 Ry :2P 002: 2P -395.414587331 Ry :3S 002: 3S -95.570876934 Ry :3PP002: 3P* -84.704901697 Ry :3P 002: 3P -78.786416590 Ry :3DD002: 3D* -59.764618504 Ry :3D 002: 3D -58.498460817 Ry :4S 002: 4S -18.275846376 Ry :4PP002: 4P* -14.278937859 Ry :4P 002: 4P -13.021056241 Ry :4DD002: 4D* -6.472386587 Ry :4D 002: 4D -6.254229855 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.476912827 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.728 0.000 0.000 -6.728 :1S 004: 1S -36.427017430 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.950219 0.000000 22630.543956 22637.494175 :RTO002: 2 491.249889 0.000000 537553.462456 538044.712345 :RTO003: 3 15.073350 0.000000 304.066057 319.139407 :RTO004: 4 15.200767 0.000000 304.078548 319.279315 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7114115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9577425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3707461 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4803893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3103843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99219 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7538637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0858922 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3847080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3933572 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3020568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1050365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0099461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0766644 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0071996 :DIS : CHARGE DISTANCE ( 0.1050365 for atom 1 spin 1) 0.0418081 :BIG check (qbig,qrms,qtot) 0.350D-01 0.406D-01 0.418D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54691 DISTAN 0.0154226 :CHARG: CLM CHARGE TOTAL 5.19930 DISTAN 0.0349678 :REDuction and DMIX in Broyd: 1.0198 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.4595 Expected 0.3235 Next 0.2006 All 1.5655 :INFO : Bounds 0.129D-01 0.200D+00 0.499D+00 0.129D-01 :DIRM : MEMORY 2/8 RESCALE 4.835 RED 1.459 PRED 0.323 NEXT 0.201 :INFO : DMIXM and Projections 0.129D-01 0.201D+00 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.347D-02 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.508D-01 |PRATT|= 0.193D-01 ANGLE= 11.4 DEGREES MSEC1 MIXING SCHEME WITH 0.013 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7525552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0815806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3842179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3963211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3023931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.679346 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 24.356 0.000 0.000 -24.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 3.368 0.000 0.000 3.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -24.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 3.368 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -24.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 3.368000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41361E+00 :EFG001: EFG = -7.02401 *10**21 V / m**2 V20 TOT/SRF= -6.08297 -0.16686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51200 0.00000 0.00000 3.51200 0.00000 0.00000 0.00000 3.51200 0.00000 0.00000 3.51200 0.00000 0.00000 0.00000 -7.02401 0.00000 0.00000 -7.02401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16853E+00 :EFG002: EFG = -17.05998 *10**21 V / m**2 V20 TOT/SRF= -14.77437 -0.05346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.52999 0.00000 0.00000 8.52999 0.00000 0.00000 0.00000 8.52999 0.00000 0.00000 8.52999 0.00000 0.00000 0.00000 -17.05998 0.00000 0.00000 -17.05998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69774E+00 :EFG003: EFG = 8.37387 *10**21 V / m**2 V20 TOT/SRF= -2.42694 -0.29535 V22 TOT/SRF= 6.97267 0.51916 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.37387 0.00000 0.00000 8.37387 0.00000 0.00000 0.00000 -5.57148 0.00000 0.00000 -5.57148 0.00000 0.00000 0.00000 -2.80239 0.00000 0.00000 -2.80239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.33068 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80802E+00 :EFG004: EFG = -2.39157 *10**21 V / m**2 V20 TOT/SRF= -2.07116 0.15022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.19578 0.00000 0.00000 1.19578 0.00000 0.00000 0.00000 1.19578 0.00000 0.00000 1.19578 0.00000 0.00000 0.00000 -2.39157 0.00000 0.00000 -2.39157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.376 0.000 0.000 -507.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 9.237 0.000 0.000 9.237 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1093557E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1093557E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3088640E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3088640E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7234874E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7234874E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7903630E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7903630E-04 :DEN : DENSITY INTEGRALS = -14773.545543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48892 -0.48892 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46604 -1.46604 :VZERO:v0,v0c,v0x -1.44278 -0.48892 -0.95386 v5,v5c,v5x -1.44278 -0.48892 -0.95386 :VZERY:v0,v0c,v0x -2.44894 -1.46604 -0.98290 v5,v5c,v5x -2.44894 -1.46604 -0.98290 :VZERX:v0,v0c,v0x -0.81259 0.00000 -0.81259 v5,v5c,v5x -0.81259 0.00000 -0.81259 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4400 E(BOTTOM)= -4.555 E(TOP)= -4.325 LOCAL ORBITAL :E2_0001: E( 2)= 0.4950 E(BOTTOM)= 0.070 E(TOP)= 0.920 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4321342 -4.4321285 -4.3840175 -1.6278343 -1.6161665 :EIG00006: -0.7339122 -0.6126337 -0.6093845 -0.5773484 -0.4175266 :EIG00011: -0.4055466 -0.4041973 -0.3966803 -0.3718369 -0.3247831 :EIG00016: 0.2954048 0.3137141 0.3521168 0.4168023 0.4174647 :EIG00021: 0.4526531 0.4883720 0.4922160 0.5000316 0.5211587 :EIG00026: 0.5427829 0.5477791 0.5524949 0.5542699 0.5977609 :EIG00031: 0.6279014 0.6285712 0.8409255 0.8957830 0.9144710 :EIG00036: 0.9504421 0.9528654 0.9542822 0.9643218 0.9661970 :EIG00041: 0.9682222 0.9723053 0.9727794 0.9795801 0.9812039 :EIG00046: 0.9906833 0.9916152 0.9993195 1.0247038 1.0642062 :EIG00051: 1.1043917 1.1101207 1.1140020 1.1155523 1.1758491 :EIG00056: 1.2234613 1.2489622 1.3273873 1.5901611 1.6309823 :EIG00061: 1.6928922 1.7224689 1.8319284 1.8503248 1.8870371 :EIG00066: 1.9016874 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442131 0.496173 2.00000000 :BAN00023: 23 0.449716 0.502102 2.00000000 :BAN00024: 24 0.465250 0.514189 2.00000000 :BAN00025: 25 0.478641 0.557578 2.00000000 :BAN00026: 26 0.496724 0.558303 2.00000000 :BAN00027: 27 0.519931 0.575744 2.00000000 :BAN00028: 28 0.544131 0.630206 2.00000000 :BAN00029: 29 0.554270 0.640266 2.00000000 :BAN00030: 30 0.566814 0.642263 2.00000000 :BAN00031: 31 0.575582 0.684515 2.00000000 :BAN00032: 32 0.620325 0.874547 0.99999489 :BAN00033: 33 0.776369 0.934147 0.00000000 :BAN00034: 34 0.876321 0.938983 0.00000000 :BAN00035: 35 0.908446 0.942012 0.00000000 :BAN00036: 36 0.939752 0.957538 0.00000000 :BAN00037: 37 0.940946 0.960517 0.00000000 Energy to separate low and high energystates: 0.09357 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22556 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.971765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1972 6.1724 8.5756 0.0216 2.0261 4.1462 0.0000 1.8457 1.8522 1.2182 3.6596 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0296 -0.6697 6.0026 -4.3962 0.0451 -0.5876 0.0037 -0.5905 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1675 0.3254 0.1697 0.4751 8.5306 0.5375 0.0179 0.4862 :VZZ001: EFG INSIDE SPHERE 1 = -17.095962 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.375121 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8862 5.0293 0.3161 0.1385 1.6881 3.3412 0.0000 0.0935 0.0594 0.0430 0.1202 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8444 -1.6092 4.7562 -0.4189 0.0121 -0.5493 0.0037 -0.5299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4479 0.2731 0.4626 0.3039 0.4534 0.1348 0.4755 :VZZ002: EFG INSIDE SPHERE 2 = -17.276859 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.472166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6340 3.8128 0.0195 0.0044 1.2288 1.3100 1.2740 0.0026 0.0052 0.0050 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6009 -0.6339 0.0349 -0.5145 0.0029 -0.8974 0.0005 -1.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0331 0.5426 3.7779 0.4495 0.0166 0.5369 0.0039 0.4905 VXX VYY VZZ UP TO R :VZZ003: 4.06419 -3.51975 -0.54444 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.309915 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6388 3.6639 0.0061 0.0009 1.2570 2.4069 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5385 0.0405 -0.4523 0.0029 -0.5181 0.0005 -0.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0144 0.4871 3.6234 0.4713 0.0032 0.5039 0.0004 0.4935 :VZZ004: EFG INSIDE SPHERE 4 = -2.901963 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001950 :SUM : SUM OF EIGENVALUES = -26.938371466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.078781295 = 78.7814907739 sum_i Sigma_oo(i)*n(i)/2= 354.441120637 *n/2= 355.759053546 :EORB -0.270495044949 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.499982176 Ry :2S 001: 2S -77.198743886 Ry :2PP001: 2P* -67.515313146 Ry :2P 001: 2P -66.009105826 Ry :3S 001: 3S -7.548549965 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 481.956 0.000 0.000 481.956 :1S 002: 1S -2844.580852931 Ry :2S 002: 2S -451.566263858 Ry :2PP002: 2P* -425.780408357 Ry :2P 002: 2P -395.415118748 Ry :3S 002: 3S -95.571390274 Ry :3PP002: 3P* -84.705416163 Ry :3P 002: 3P -78.786929285 Ry :3DD002: 3D* -59.765135002 Ry :3D 002: 3D -58.498976817 Ry :4S 002: 4S -18.276275387 Ry :4PP002: 4P* -14.279361024 Ry :4P 002: 4P -13.021472043 Ry :4DD002: 4D* -6.472785693 Ry :4D 002: 4D -6.254626353 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.471750565 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.427 0.000 0.000 -6.427 :1S 004: 1S -36.426609239 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.964159 0.000000 22630.597725 22637.561884 :RTO002: 2 491.296728 0.000000 537553.478179 538044.774907 :RTO003: 3 15.056451 0.000000 304.063703 319.120154 :RTO004: 4 15.199448 0.000000 304.078325 319.277773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7157649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9688442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3723389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4721660 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3099151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99345 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7525552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0815806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3842179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3963211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3023931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0911980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0665611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0064781 :DIS : CHARGE DISTANCE ( 0.0911980 for atom 1 spin 1) 0.0363145 :BIG check (qbig,qrms,qtot) 0.304D-01 0.353D-01 0.363D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54846 DISTAN 0.0143583 :CHARG: CLM CHARGE TOTAL 5.19934 DISTAN 0.0305049 :REDuction and DMIX in Broyd: 1.0299 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.9022 Expected 0.2006 Next 0.2019 All 0.8744 :INFO : Bounds 0.148D-01 0.200D+00 0.495D+00 0.148D-01 :DIRM : MEMORY 3/8 RESCALE 4.868 RED 0.902 PRED 0.201 NEXT 0.202 :INFO : DMIXM and Projections 0.148D-01 0.202D+00 :DIRP : |BROYD|= 0.147D-01 |PRATT|= 0.372D-02 ANGLE= 159.6 DEGREES :DIRB : |BROYD|= 0.637D-01 |PRATT|= 0.193D-01 ANGLE= 159.6 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7517412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0875555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3840654 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3941164 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3021699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.684087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 25.420 0.000 0.000 -25.420 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 2.810 0.000 0.000 2.810 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 -25.420 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 2.810 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 -25.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 2.810000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41560E+00 :EFG001: EFG = -6.39439 *10**21 V / m**2 V20 TOT/SRF= -5.53771 -0.16615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.19720 0.00000 0.00000 3.19720 0.00000 0.00000 0.00000 3.19720 0.00000 0.00000 3.19720 0.00000 0.00000 0.00000 -6.39439 0.00000 0.00000 -6.39439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16827E+00 :EFG002: EFG = -17.03101 *10**21 V / m**2 V20 TOT/SRF= -14.74929 -0.05322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.51551 0.00000 0.00000 8.51551 0.00000 0.00000 0.00000 8.51551 0.00000 0.00000 8.51551 0.00000 0.00000 0.00000 -17.03101 0.00000 0.00000 -17.03101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69753E+00 :EFG003: EFG = 8.58403 *10**21 V / m**2 V20 TOT/SRF= -2.52982 -0.29415 V22 TOT/SRF= 7.12344 0.51636 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.58403 0.00000 0.00000 8.58403 0.00000 0.00000 0.00000 -5.66285 0.00000 0.00000 -5.66285 0.00000 0.00000 0.00000 -2.92118 0.00000 0.00000 -2.92118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.31939 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80781E+00 :EFG004: EFG = -2.37584 *10**21 V / m**2 V20 TOT/SRF= -2.05753 0.14984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.18792 0.00000 0.00000 1.18792 0.00000 0.00000 0.00000 1.18792 0.00000 0.00000 1.18792 0.00000 0.00000 0.00000 -2.37584 0.00000 0.00000 -2.37584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.399 0.000 0.000 -512.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 10.960 0.000 0.000 10.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1084191E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1084191E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3087164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3087164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7334305E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7334305E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7904804E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7904804E-04 :DEN : DENSITY INTEGRALS = -14773.690644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48807 -0.48807 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46603 -1.46603 :VZERO:v0,v0c,v0x -1.44194 -0.48807 -0.95388 v5,v5c,v5x -1.44194 -0.48807 -0.95388 :VZERY:v0,v0c,v0x -2.44896 -1.46603 -0.98293 v5,v5c,v5x -2.44896 -1.46603 -0.98293 :VZERX:v0,v0c,v0x -0.81259 0.00000 -0.81259 v5,v5c,v5x -0.81259 0.00000 -0.81259 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4300 E(BOTTOM)= -4.545 E(TOP)= -4.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.5000 E(BOTTOM)= 0.080 E(TOP)= 0.920 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5450 E(BOTTOM)= -1.720 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4242205 -4.4242148 -4.3779999 -1.6281401 -1.6164712 :EIG00006: -0.7346127 -0.6135076 -0.6097120 -0.5776354 -0.4177962 :EIG00011: -0.4058297 -0.4044841 -0.3969702 -0.3721478 -0.3251520 :EIG00016: 0.2950986 0.3137560 0.3518227 0.4165306 0.4183725 :EIG00021: 0.4546730 0.4884757 0.4927637 0.5001391 0.5215644 :EIG00026: 0.5467809 0.5507833 0.5556706 0.5566346 0.5982047 :EIG00031: 0.6324530 0.6324788 0.8406099 0.8955295 0.9141451 :EIG00036: 0.9501229 0.9525458 0.9539954 0.9639656 0.9658801 :EIG00041: 0.9678794 0.9719680 0.9724559 0.9792352 0.9808727 :EIG00046: 0.9903180 0.9912424 0.9990547 1.0242955 1.0640220 :EIG00051: 1.1042861 1.1100123 1.1138180 1.1158394 1.1756158 :EIG00056: 1.2230526 1.2485000 1.3278699 1.5906305 1.6309534 :EIG00061: 1.6927534 1.7221407 1.8321184 1.8505302 1.8874725 :EIG00066: 1.9020860 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442252 0.496576 2.00000000 :BAN00023: 23 0.450447 0.508110 2.00000000 :BAN00024: 24 0.465120 0.515162 2.00000000 :BAN00025: 25 0.478547 0.557292 2.00000000 :BAN00026: 26 0.497064 0.558023 2.00000000 :BAN00027: 27 0.519980 0.574615 2.00000000 :BAN00028: 28 0.548689 0.634963 2.00000000 :BAN00029: 29 0.556635 0.644161 2.00000000 :BAN00030: 30 0.569710 0.646060 2.00000000 :BAN00031: 31 0.582694 0.687552 2.00000000 :BAN00032: 32 0.624267 0.878244 1.00000000 :BAN00033: 33 0.776112 0.933802 0.00000000 :BAN00034: 34 0.876076 0.938676 0.00000000 :BAN00035: 35 0.908128 0.941716 0.00000000 :BAN00036: 36 0.939474 0.957320 0.00000000 :BAN00037: 37 0.940639 0.960160 0.00000000 Energy to separate low and high energystates: 0.09387 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22960 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.947200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1966 6.1720 8.5520 0.0215 2.0260 4.1460 0.0000 1.8427 1.8501 1.2013 3.6578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0295 -0.6705 6.0025 -4.3890 0.0446 -0.5885 0.0037 -0.5911 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1671 0.3263 0.1695 0.4908 8.5074 0.4884 0.0179 0.5046 :VZZ001: EFG INSIDE SPHERE 1 = -17.839283 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.375095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8862 5.0293 0.3160 0.1386 1.6881 3.3412 0.0000 0.0935 0.0594 0.0429 0.1201 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8444 -1.6095 4.7563 -0.4192 0.0121 -0.5497 0.0037 -0.5304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4838 0.2730 0.4898 0.3038 0.4720 0.1349 0.4898 :VZZ002: EFG INSIDE SPHERE 2 = -17.259971 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.483070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6345 3.8231 0.0196 0.0044 1.2370 1.3110 1.2751 0.0026 0.0052 0.0051 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6016 -0.6348 0.0349 -0.5149 0.0029 -0.8990 0.0005 -1.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0329 0.5409 3.7882 0.4881 0.0167 0.5146 0.0039 0.4529 VXX VYY VZZ UP TO R :VZZ003: 3.69726 -3.33147 -0.36579 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.310419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6389 3.6643 0.0061 0.0009 1.2573 2.4070 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5387 0.0405 -0.4527 0.0029 -0.5184 0.0005 -0.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0144 0.5184 3.6238 0.4731 0.0032 0.5177 0.0004 0.5022 :VZZ004: EFG INSIDE SPHERE 4 = -2.915160 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001869 :SUM : SUM OF EIGENVALUES = -26.856235086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.36590163 = 78.8094803977 sum_i Sigma_oo(i)*n(i)/2= 354.710250147 *n/2= 355.940241548 :EORB -0.262709161523 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.490080863 Ry :2S 001: 2S -77.188937240 Ry :2PP001: 2P* -67.505456017 Ry :2P 001: 2P -65.999254586 Ry :3S 001: 3S -7.541054119 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 486.202 0.000 0.000 486.202 :1S 002: 1S -2844.581320137 Ry :2S 002: 2S -451.566710838 Ry :2PP002: 2P* -425.780859509 Ry :2P 002: 2P -395.415568410 Ry :3S 002: 3S -95.571801370 Ry :3PP002: 3P* -84.705829078 Ry :3P 002: 3P -78.787340284 Ry :3DD002: 3D* -59.765550940 Ry :3D 002: 3D -58.499392093 Ry :4S 002: 4S -18.276643944 Ry :4PP002: 4P* -14.279728124 Ry :4P 002: 4P -13.021836972 Ry :4DD002: 4D* -6.473146230 Ry :4D 002: 4D -6.254986136 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.474452177 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.802 0.000 0.000 -6.802 :1S 004: 1S -36.427033029 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.944946 0.000000 22630.530281 22637.475226 :RTO002: 2 491.293866 0.000000 537553.488423 538044.782289 :RTO003: 3 15.066212 0.000000 304.064471 319.130684 :RTO004: 4 15.200550 0.000000 304.078384 319.278934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7174851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9442727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3723133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4830697 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3104192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99336 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7517412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0875555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3840654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3941164 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3021699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1184711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0083962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0780535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0071134 :DIS : CHARGE DISTANCE ( 0.1184711 for atom 1 spin 1) 0.0436568 :BIG check (qbig,qrms,qtot) 0.395D-01 0.435D-01 0.437D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54850 DISTAN 0.0165078 :CHARG: CLM CHARGE TOTAL 5.19931 DISTAN 0.0382809 :REDuction and DMIX in Broyd: 1.0164 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.2035 Expected 0.2019 Next 0.0527 All 1.2511 :INFO : Bounds 0.118D-01 0.200D+00 0.190D+01 0.118D-01 :DIRM : MEMORY 4/8 RESCALE 4.929 RED 1.203 PRED 0.202 NEXT 0.053 :INFO : DMIXM and Projections 0.118D-01 0.527D-01 :DIRP : |BROYD|= 0.234D-01 |PRATT|= 0.346D-02 ANGLE= 132.3 DEGREES :DIRB : |BROYD|= 0.910D-01 |PRATT|= 0.193D-01 ANGLE= 127.5 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7446522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0954451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3819717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3955593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3024203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.675257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 26.197 0.000 0.000 -26.197 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 4.158 0.000 0.000 4.158 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -26.197 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 4.158 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -26.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 4.158000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41969E+00 :EFG001: EFG = -5.58733 *10**21 V / m**2 V20 TOT/SRF= -4.83877 -0.16161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.79366 0.00000 0.00000 2.79366 0.00000 0.00000 0.00000 2.79366 0.00000 0.00000 2.79366 0.00000 0.00000 0.00000 -5.58733 0.00000 0.00000 -5.58733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16714E+00 :EFG002: EFG = -16.97467 *10**21 V / m**2 V20 TOT/SRF= -14.70049 -0.05339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.48733 0.00000 0.00000 8.48733 0.00000 0.00000 0.00000 8.48733 0.00000 0.00000 8.48733 0.00000 0.00000 0.00000 -16.97467 0.00000 0.00000 -16.97467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69980E+00 :EFG003: EFG = 8.86324 *10**21 V / m**2 V20 TOT/SRF= -2.67894 -0.29123 V22 TOT/SRF= 7.31655 0.51199 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.86324 0.00000 0.00000 8.86324 0.00000 0.00000 0.00000 -5.76987 0.00000 0.00000 -5.76987 0.00000 0.00000 0.00000 -3.09337 0.00000 0.00000 -3.09337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.30198 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80694E+00 :EFG004: EFG = -2.36254 *10**21 V / m**2 V20 TOT/SRF= -2.04602 0.14894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.18127 0.00000 0.00000 1.18127 0.00000 0.00000 0.00000 1.18127 0.00000 0.00000 1.18127 0.00000 0.00000 0.00000 -2.36254 0.00000 0.00000 -2.36254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.445 0.000 0.000 -548.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 14.342 0.000 0.000 14.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1071029E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1071029E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089897E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7522579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7522579E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7931124E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7931124E-04 :DEN : DENSITY INTEGRALS = -14773.757955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48384 -0.48384 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46565 -1.46565 :VZERO:v0,v0c,v0x -1.43772 -0.48384 -0.95387 v5,v5c,v5x -1.43772 -0.48384 -0.95387 :VZERY:v0,v0c,v0x -2.44859 -1.46565 -0.98294 v5,v5c,v5x -2.44859 -1.46565 -0.98294 :VZERX:v0,v0c,v0x -0.81248 0.00000 -0.81248 v5,v5c,v5x -0.81248 0.00000 -0.81248 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4200 E(BOTTOM)= -4.535 E(TOP)= -4.305 LOCAL ORBITAL :E2_0001: E( 2)= 0.5100 E(BOTTOM)= 0.090 E(TOP)= 0.930 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2750 E(BOTTOM)= -1.290 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4127931 -4.4127874 -4.3693481 -1.6298234 -1.6181892 :EIG00006: -0.7321183 -0.6102330 -0.6099895 -0.5784423 -0.4193035 :EIG00011: -0.4073399 -0.4058145 -0.3983249 -0.3734236 -0.3258696 :EIG00016: 0.2982285 0.3175033 0.3535938 0.4193626 0.4197833 :EIG00021: 0.4595449 0.4903150 0.4931213 0.5013068 0.5218304 :EIG00026: 0.5527426 0.5530070 0.5626907 0.5627594 0.6001515 :EIG00031: 0.6384611 0.6410759 0.8393268 0.8944542 0.9124740 :EIG00036: 0.9479945 0.9503622 0.9518679 0.9617932 0.9637904 :EIG00041: 0.9656410 0.9697605 0.9702992 0.9771121 0.9790092 :EIG00046: 0.9881391 0.9890427 0.9975996 1.0229754 1.0631955 :EIG00051: 1.1038195 1.1096190 1.1132869 1.1170750 1.1746954 :EIG00056: 1.2224095 1.2480851 1.3287196 1.5921841 1.6311621 :EIG00061: 1.6925805 1.7209407 1.8336522 1.8517103 1.8881652 :EIG00066: 1.9026881 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442953 0.496964 2.00000000 :BAN00023: 23 0.451041 0.517799 2.00000000 :BAN00024: 24 0.466932 0.517799 2.00000000 :BAN00025: 25 0.478367 0.556589 2.00000000 :BAN00026: 26 0.497721 0.557411 2.00000000 :BAN00027: 27 0.520378 0.577846 2.00000000 :BAN00028: 28 0.555550 0.643146 2.00000000 :BAN00029: 29 0.562759 0.651254 2.00000000 :BAN00030: 30 0.573788 0.653065 2.00000000 :BAN00031: 31 0.593408 0.692440 2.00000000 :BAN00032: 32 0.630400 0.886446 1.00000152 :BAN00033: 33 0.774956 0.931716 0.00000000 :BAN00034: 34 0.875155 0.936669 0.00000000 :BAN00035: 35 0.906827 0.939763 0.00000000 :BAN00036: 36 0.937477 0.955382 0.00000000 :BAN00037: 37 0.938599 0.958149 0.00000000 Energy to separate low and high energystates: 0.09757 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.23697 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72944 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.934897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1967 6.1717 8.5399 0.0215 2.0258 4.1459 0.0000 1.8439 1.8482 1.1940 3.6537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0295 -0.6673 6.0023 -4.3786 0.0442 -0.5862 0.0037 -0.5878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1673 0.2991 0.1693 0.4826 8.4957 0.4993 0.0178 0.5085 :VZZ001: EFG INSIDE SPHERE 1 = -18.270305 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.379929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8863 5.0302 0.3179 0.1403 1.6885 3.3418 0.0000 0.0939 0.0595 0.0434 0.1211 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6113 4.7582 -0.4206 0.0122 -0.5494 0.0037 -0.5300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4857 0.2721 0.4899 0.3057 0.4727 0.1366 0.4901 :VZZ002: EFG INSIDE SPHERE 2 = -17.368292 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.477159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6341 3.8175 0.0197 0.0044 1.2371 1.3083 1.2720 0.0027 0.0052 0.0051 0.0050 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6012 -0.6313 0.0345 -0.5173 0.0029 -0.9018 0.0005 -1.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0329 0.5375 3.7830 0.4932 0.0168 0.5256 0.0039 0.4866 VXX VYY VZZ UP TO R :VZZ003: 3.53208 -3.26680 -0.26528 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.310185 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6389 3.6640 0.0062 0.0009 1.2578 2.4061 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5394 0.0404 -0.4543 0.0029 -0.5198 0.0005 -0.5555 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0145 0.4234 3.6235 0.4722 0.0033 0.4546 0.0004 0.4755 :VZZ004: EFG INSIDE SPHERE 4 = -2.970408 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000995 :SUM : SUM OF EIGENVALUES = -26.695774473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.232619877 = 78.794992752 sum_i Sigma_oo(i)*n(i)/2= 354.577323901 *n/2= 355.881540347 :EORB -0.268190731411 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.477437833 Ry :2S 001: 2S -77.176042629 Ry :2PP001: 2P* -67.492560220 Ry :2P 001: 2P -65.986359488 Ry :3S 001: 3S -7.530301253 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 516.114 0.000 0.000 516.114 :1S 002: 1S -2844.584671817 Ry :2S 002: 2S -451.569983781 Ry :2PP002: 2P* -425.784149637 Ry :2P 002: 2P -395.418852433 Ry :3S 002: 3S -95.574891041 Ry :3PP002: 3P* -84.708928771 Ry :3P 002: 3P -78.790427587 Ry :3DD002: 3D* -59.768667795 Ry :3D 002: 3D -58.502505018 Ry :4S 002: 4S -18.279317542 Ry :4PP002: 4P* -14.282378208 Ry :4P 002: 4P -13.024456238 Ry :4DD002: 4D* -6.475697485 Ry :4D 002: 4D -6.257526519 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.467764397 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 7.187 0.000 0.000 -7.187 :1S 004: 1S -36.427279324 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.951340 0.000000 22630.464707 22637.416047 :RTO002: 2 491.429658 0.000000 537553.574260 538045.003918 :RTO003: 3 15.056911 0.000000 304.059671 319.116582 :RTO004: 4 15.200680 0.000000 304.077887 319.278567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7315378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9319626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3771489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4771586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3101847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99248 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7446522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0954451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3819717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3955593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3024203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1379495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0710131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0066603 :DIS : CHARGE DISTANCE ( 0.1379495 for atom 1 spin 1) 0.0429629 :BIG check (qbig,qrms,qtot) 0.460D-01 0.457D-01 0.430D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55383 DISTAN 0.0174606 :CHARG: CLM CHARGE TOTAL 5.19932 DISTAN 0.0424472 :REDuction and DMIX in Broyd: 1.0121 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.0836 Expected 0.0527 Next 0.0506 All 1.1072 :INFO : Bounds 0.107D-01 0.200D+00 0.198D+01 0.107D-01 :DIRM : MEMORY 5/8 RESCALE 4.988 RED 1.084 PRED 0.053 NEXT 0.051 :INFO : DMIXM and Projections 0.107D-01 0.506D-01 :DIRP : |BROYD|= 0.400D-02 |PRATT|= 0.335D-02 ANGLE= 141.7 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.193D-01 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.011 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7438090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0965473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3956487 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3024433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.682691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 32.331 0.000 0.000 -32.331 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 7.155 0.000 0.000 7.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -32.331 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 7.155 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -32.331000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 7.155000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.42021E+00 :EFG001: EFG = -5.44600 *10**21 V / m**2 V20 TOT/SRF= -4.71637 -0.16099 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.72300 0.00000 0.00000 2.72300 0.00000 0.00000 0.00000 2.72300 0.00000 0.00000 2.72300 0.00000 0.00000 0.00000 -5.44600 0.00000 0.00000 -5.44600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16701E+00 :EFG002: EFG = -16.96620 *10**21 V / m**2 V20 TOT/SRF= -14.69316 -0.05341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.48310 0.00000 0.00000 8.48310 0.00000 0.00000 0.00000 8.48310 0.00000 0.00000 8.48310 0.00000 0.00000 0.00000 -16.96620 0.00000 0.00000 -16.96620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70004E+00 :EFG003: EFG = 8.91054 *10**21 V / m**2 V20 TOT/SRF= -2.70403 -0.29088 V22 TOT/SRF= 7.34937 0.51141 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.91054 0.00000 0.00000 8.91054 0.00000 0.00000 0.00000 -5.78820 0.00000 0.00000 -5.78820 0.00000 0.00000 0.00000 -3.12234 0.00000 0.00000 -3.12234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.29918 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80685E+00 :EFG004: EFG = -2.36049 *10**21 V / m**2 V20 TOT/SRF= -2.04424 0.14884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.18024 0.00000 0.00000 1.18024 0.00000 0.00000 0.00000 1.18024 0.00000 0.00000 1.18024 0.00000 0.00000 0.00000 -2.36049 0.00000 0.00000 -2.36049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 551.889 0.000 0.000 -551.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 14.622 0.000 0.000 14.622 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1068634E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1068634E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3090124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3090124E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7554006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7554006E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7934160E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7934160E-04 :DEN : DENSITY INTEGRALS = -14773.762036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48335 -0.48335 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46561 -1.46561 :VZERO:v0,v0c,v0x -1.43723 -0.48335 -0.95388 v5,v5c,v5x -1.43723 -0.48335 -0.95388 :VZERY:v0,v0c,v0x -2.44856 -1.46561 -0.98295 v5,v5c,v5x -2.44856 -1.46561 -0.98295 :VZERX:v0,v0c,v0x -0.81246 0.00000 -0.81246 v5,v5c,v5x -0.81246 0.00000 -0.81246 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4200 E(BOTTOM)= -4.535 E(TOP)= -4.305 LOCAL ORBITAL :E2_0001: E( 2)= 0.5150 E(BOTTOM)= 0.090 E(TOP)= 0.940 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2750 E(BOTTOM)= -1.290 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4114721 -4.4114664 -4.3685051 -1.6300194 -1.6183892 :EIG00006: -0.7318544 -0.6102904 -0.6096087 -0.5785303 -0.4194789 :EIG00011: -0.4075158 -0.4059705 -0.3984837 -0.3735730 -0.3259559 :EIG00016: 0.2985678 0.3179144 0.3537832 0.4196629 0.4199237 :EIG00021: 0.4600811 0.4904679 0.4931478 0.5014656 0.5218598 :EIG00026: 0.5531712 0.5533884 0.5634402 0.5635957 0.6003712 :EIG00031: 0.6390891 0.6420947 0.8391799 0.8943286 0.9122770 :EIG00036: 0.9477502 0.9501120 0.9516233 0.9615425 0.9635492 :EIG00041: 0.9653831 0.9695058 0.9700500 0.9768677 0.9787936 :EIG00046: 0.9878875 0.9887903 0.9974357 1.0228193 1.0630976 :EIG00051: 1.1037569 1.1095616 1.1132194 1.1172188 1.1745880 :EIG00056: 1.2223312 1.2480291 1.3288228 1.5923552 1.6311815 :EIG00061: 1.6925565 1.7208044 1.8338230 1.8518377 1.8882047 :EIG00066: 1.9027210 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.443018 0.496987 2.00000000 :BAN00023: 23 0.451094 0.518103 2.00000000 :BAN00024: 24 0.467131 0.518103 2.00000000 :BAN00025: 25 0.478348 0.556512 2.00000000 :BAN00026: 26 0.497774 0.557343 2.00000000 :BAN00027: 27 0.520422 0.578185 2.00000000 :BAN00028: 28 0.556274 0.644101 2.00000000 :BAN00029: 29 0.563596 0.652019 2.00000000 :BAN00030: 30 0.574234 0.653820 2.00000000 :BAN00031: 31 0.594677 0.692961 2.00000000 :BAN00032: 32 0.631044 0.887379 1.00000000 :BAN00033: 33 0.774825 0.931477 0.00000000 :BAN00034: 34 0.875048 0.936438 0.00000000 :BAN00035: 35 0.906676 0.939539 0.00000000 :BAN00036: 36 0.937246 0.955157 0.00000000 :BAN00037: 37 0.938365 0.957916 0.00000000 Energy to separate low and high energystates: 0.09798 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.23783 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72624 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.934256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1970 6.1715 8.5392 0.0215 2.0258 4.1458 0.0000 1.8404 1.8460 1.1973 3.6555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0295 -0.6669 6.0023 -4.3774 0.0442 -0.5859 0.0037 -0.5874 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1675 0.3284 0.1692 0.4848 8.4950 0.5493 0.0178 0.4859 :VZZ001: EFG INSIDE SPHERE 1 = -18.113979 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.380795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8864 5.0303 0.3182 0.1407 1.6885 3.3418 0.0000 0.0939 0.0596 0.0435 0.1212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6115 4.7584 -0.4208 0.0122 -0.5494 0.0037 -0.5299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4527 0.2720 0.4593 0.3060 0.4558 0.1370 0.4715 :VZZ002: EFG INSIDE SPHERE 2 = -17.370840 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.475645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6343 3.8157 0.0198 0.0044 1.2361 1.3079 1.2717 0.0027 0.0052 0.0051 0.0050 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6012 -0.6310 0.0344 -0.5175 0.0029 -0.9022 0.0005 -1.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0332 0.5349 3.7813 0.4649 0.0169 0.5459 0.0039 0.5420 VXX VYY VZZ UP TO R :VZZ003: 3.56626 -3.27940 -0.28686 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.310002 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6389 3.6638 0.0062 0.0009 1.2577 2.4060 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5395 0.0404 -0.4545 0.0029 -0.5200 0.0005 -0.5557 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0145 0.4979 3.6234 0.4614 0.0033 0.5093 0.0004 0.4976 :VZZ004: EFG INSIDE SPHERE 4 = -2.969844 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001026 :SUM : SUM OF EIGENVALUES = -26.679038457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.445506921 = 78.8123925816 sum_i Sigma_oo(i)*n(i)/2= 354.748107415 *n/2= 356.123628008 :EORB -0.270336937377 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.476327326 Ry :2S 001: 2S -77.174830436 Ry :2PP001: 2P* -67.491361620 Ry :2P 001: 2P -65.985159478 Ry :3S 001: 3S -7.529117728 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 518.970 0.000 0.000 518.970 :1S 002: 1S -2844.585048726 Ry :2S 002: 2S -451.570352408 Ry :2PP002: 2P* -425.784520066 Ry :2P 002: 2P -395.419222221 Ry :3S 002: 3S -95.575240333 Ry :3PP002: 3P* -84.709279124 Ry :3P 002: 3P -78.790776624 Ry :3DD002: 3D* -59.769019962 Ry :3D 002: 3D -58.502856769 Ry :4S 002: 4S -18.279622322 Ry :4PP002: 4P* -14.282680454 Ry :4P 002: 4P -13.024755169 Ry :4DD002: 4D* -6.475989056 Ry :4D 002: 4D -6.257816916 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.467040780 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 7.221 0.000 0.000 -7.221 :1S 004: 1S -36.427298902 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.960225 0.000000 22630.462477 22637.422702 :RTO002: 2 491.444476 0.000000 537553.583423 538045.027899 :RTO003: 3 15.059380 0.000000 304.059047 319.118427 :RTO004: 4 15.200876 0.000000 304.077821 319.278697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7338712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9313201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3780155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4756447 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3100015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99251 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7438090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0965473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3956487 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3024433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1396684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0695520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0064801 :DIS : CHARGE DISTANCE ( 0.1396684 for atom 1 spin 1) 0.0425395 :BIG check (qbig,qrms,qtot) 0.466D-01 0.457D-01 0.425D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55474 DISTAN 0.0173886 :CHARG: CLM CHARGE TOTAL 5.19932 DISTAN 0.0426466 :REDuction and DMIX in Broyd: 1.0111 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0003 Expected 0.0506 Next 0.0497 All 1.0044 :INFO : Bounds 0.106D-01 0.200D+00 0.201D+01 0.106D-01 :DIRM : MEMORY 6/8 RESCALE 5.035 RED 1.000 PRED 0.051 NEXT 0.050 :INFO : DMIXM and Projections 0.106D-01 0.497D-01 :DIRP : |BROYD|= 0.849D-02 |PRATT|= 0.335D-02 ANGLE= 148.5 DEGREES :DIRB : |BROYD|= 0.328D-01 |PRATT|= 0.193D-01 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.011 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7437740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0976214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3951303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3023973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.685844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 32.919 0.000 0.000 -32.919 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 7.401 0.000 0.000 7.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -32.919 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 7.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -32.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 7.401000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.42048E+00 :EFG001: EFG = -5.13838 *10**21 V / m**2 V20 TOT/SRF= -4.44997 -0.16039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.56919 0.00000 0.00000 2.56919 0.00000 0.00000 0.00000 2.56919 0.00000 0.00000 2.56919 0.00000 0.00000 0.00000 -5.13838 0.00000 0.00000 -5.13838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16701E+00 :EFG002: EFG = -16.95393 *10**21 V / m**2 V20 TOT/SRF= -14.68254 -0.05339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.47697 0.00000 0.00000 8.47697 0.00000 0.00000 0.00000 8.47697 0.00000 0.00000 8.47697 0.00000 0.00000 0.00000 -16.95393 0.00000 0.00000 -16.95393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.69988E+00 :EFG003: EFG = 9.00509 *10**21 V / m**2 V20 TOT/SRF= -2.75371 -0.29088 V22 TOT/SRF= 7.41523 0.51097 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 9.00509 0.00000 0.00000 9.00509 0.00000 0.00000 0.00000 -5.82537 0.00000 0.00000 -5.82537 0.00000 0.00000 0.00000 -3.17972 0.00000 0.00000 -3.17972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.29380 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80690E+00 :EFG004: EFG = -2.35718 *10**21 V / m**2 V20 TOT/SRF= -2.04138 0.14886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.17859 0.00000 0.00000 1.17859 0.00000 0.00000 0.00000 1.17859 0.00000 0.00000 1.17859 0.00000 0.00000 0.00000 -2.35718 0.00000 0.00000 -2.35718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.484 0.000 0.000 -546.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 13.793 0.000 0.000 13.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1063079E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1063079E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3089480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7614428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7614428E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7933516E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7933516E-04 :DEN : DENSITY INTEGRALS = -14773.735594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48339 -0.48339 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46567 -1.46567 :VZERO:v0,v0c,v0x -1.43730 -0.48339 -0.95391 v5,v5c,v5x -1.43730 -0.48339 -0.95391 :VZERY:v0,v0c,v0x -2.44864 -1.46567 -0.98298 v5,v5c,v5x -2.44864 -1.46567 -0.98298 :VZERX:v0,v0c,v0x -0.81247 0.00000 -0.81247 v5,v5c,v5x -0.81247 0.00000 -0.81247 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4200 E(BOTTOM)= -4.535 E(TOP)= -4.305 LOCAL ORBITAL :E2_0001: E( 2)= 0.5100 E(BOTTOM)= 0.090 E(TOP)= 0.930 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2750 E(BOTTOM)= -1.290 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5400 E(BOTTOM)= -1.710 E(TOP)= 0.630 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4117387 -4.4117331 -4.3697779 -1.6299934 -1.6183621 :EIG00006: -0.7320459 -0.6102721 -0.6098697 -0.5784838 -0.4194555 :EIG00011: -0.4074933 -0.4059599 -0.3984702 -0.3735602 -0.3259695 :EIG00016: 0.2983784 0.3177203 0.3536701 0.4194617 0.4197921 :EIG00021: 0.4599334 0.4903947 0.4931303 0.5013872 0.5218688 :EIG00026: 0.5529495 0.5531322 0.5629317 0.5634254 0.6002036 :EIG00031: 0.6384213 0.6419912 0.8392169 0.8943456 0.9122913 :EIG00036: 0.9478078 0.9501723 0.9516780 0.9615905 0.9636005 :EIG00041: 0.9654362 0.9695557 0.9700966 0.9769169 0.9788410 :EIG00046: 0.9879365 0.9888472 0.9974770 1.0228209 1.0630992 :EIG00051: 1.1037439 1.1095453 1.1131962 1.1171411 1.1745998 :EIG00056: 1.2223186 1.2479891 1.3288248 1.5922743 1.6311479 :EIG00061: 1.6925378 1.7208499 1.8337623 1.8517987 1.8881930 :EIG00066: 1.9027079 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.442952 0.496960 2.00000000 :BAN00023: 23 0.451055 0.517895 2.00000000 :BAN00024: 24 0.466972 0.517895 2.00000000 :BAN00025: 25 0.478357 0.556553 2.00000000 :BAN00026: 26 0.497734 0.557378 2.00000000 :BAN00027: 27 0.520387 0.577917 2.00000000 :BAN00028: 28 0.555786 0.643940 2.00000000 :BAN00029: 29 0.563425 0.651464 2.00000000 :BAN00030: 30 0.573950 0.653271 2.00000000 :BAN00031: 31 0.594644 0.692498 2.00000000 :BAN00032: 32 0.630351 0.887168 1.00000000 :BAN00033: 33 0.774861 0.931537 0.00000000 :BAN00034: 34 0.875059 0.936489 0.00000000 :BAN00035: 35 0.906705 0.939582 0.00000000 :BAN00036: 36 0.937291 0.955191 0.00000000 :BAN00037: 37 0.938417 0.957956 0.00000000 Energy to separate low and high energystates: 0.09778 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.23764 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.944445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1971 6.1713 8.5495 0.0215 2.0258 4.1455 0.0000 1.8424 1.8476 1.2029 3.6567 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0294 -0.6672 6.0023 -4.3780 0.0442 -0.5861 0.0037 -0.5875 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1676 0.3341 0.1690 0.4920 8.5054 0.4938 0.0178 0.5104 :VZZ001: EFG INSIDE SPHERE 1 = -18.035545 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.380684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8863 5.0303 0.3182 0.1407 1.6885 3.3418 0.0000 0.0939 0.0596 0.0434 0.1212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6114 4.7583 -0.4208 0.0122 -0.5494 0.0037 -0.5300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0418 0.4859 0.2720 0.4919 0.3060 0.4734 0.1370 0.4903 :VZZ002: EFG INSIDE SPHERE 2 = -17.354017 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.472272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6345 3.8120 0.0198 0.0044 1.2322 1.3079 1.2719 0.0027 0.0053 0.0051 0.0050 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6012 -0.6312 0.0344 -0.5174 0.0029 -0.9020 0.0005 -1.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0333 0.5477 3.7776 0.4973 0.0170 0.5197 0.0039 0.4662 VXX VYY VZZ UP TO R :VZZ003: 3.78368 -3.38319 -0.40048 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.309808 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6389 3.6636 0.0062 0.0009 1.2576 2.4060 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6244 -0.5394 0.0404 -0.4545 0.0029 -0.5199 0.0005 -0.5556 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0145 0.5158 3.6232 0.4710 0.0033 0.5142 0.0004 0.5006 :VZZ004: EFG INSIDE SPHERE 4 = -2.963127 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002141 :SUM : SUM OF EIGENVALUES = -26.691603667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.293348622 = 78.7932498477 sum_i Sigma_oo(i)*n(i)/2= 354.566767546 *n/2= 355.860626445 :EORB -0.262190107024 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.478967038 Ry :2S 001: 2S -77.176990840 Ry :2PP001: 2P* -67.493613664 Ry :2P 001: 2P -65.987401562 Ry :3S 001: 3S -7.529768518 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 514.475 0.000 0.000 514.475 :1S 002: 1S -2844.584908881 Ry :2S 002: 2S -451.570219440 Ry :2PP002: 2P* -425.784385559 Ry :2P 002: 2P -395.419088256 Ry :3S 002: 3S -95.575123188 Ry :3PP002: 3P* -84.709161129 Ry :3P 002: 3P -78.790659652 Ry :3DD002: 3D* -59.768900505 Ry :3D 002: 3D -58.502737642 Ry :4S 002: 4S -18.279537673 Ry :4PP002: 4P* -14.282597536 Ry :4P 002: 4P -13.024674556 Ry :4DD002: 4D* -6.475913241 Ry :4D 002: 4D -6.257741883 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.467448623 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 7.132 0.000 0.000 -7.132 :1S 004: 1S -36.427241554 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.963401 0.000000 22630.499745 22637.463146 :RTO002: 2 491.438091 0.000000 537553.576614 538045.014705 :RTO003: 3 15.062774 0.000000 304.058645 319.121419 :RTO004: 4 15.200954 0.000000 304.077771 319.278725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7321526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9415104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3779042 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4722720 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3098078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99363 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7437740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0976214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3951303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3023973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1306945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0670589 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0063512 :DIS : CHARGE DISTANCE ( 0.1306945 for atom 1 spin 1) 0.0405274 :BIG check (qbig,qrms,qtot) 0.436D-01 0.432D-01 0.405D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55661 DISTAN 0.0170888 :CHARG: CLM CHARGE TOTAL 5.19926 DISTAN 0.0403650 :REDuction and DMIX in Broyd: 1.0166 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9648 Expected 0.0497 Next 0.0502 All 0.9476 :INFO : Bounds 0.112D-01 0.200D+00 0.199D+01 0.112D-01 :DIRM : MEMORY 7/8 RESCALE 5.060 RED 0.965 PRED 0.050 NEXT 0.050 :INFO : DMIXM and Projections 0.112D-01 0.502D-01 :DIRP : |BROYD|= 0.100D+00 |PRATT|= 0.349D-02 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.350D+00 |PRATT|= 0.193D-01 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.011 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7468962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0710113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3820602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4055587 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3034273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.679812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 32.009 0.000 0.000 -32.009 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 6.661 0.000 0.000 6.661 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -32.009 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 6.661 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -32.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.661000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.41210E+00 :EFG001: EFG = -9.04250 *10**21 V / m**2 V20 TOT/SRF= -7.83103 -0.16626 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.52125 0.00000 0.00000 4.52125 0.00000 0.00000 0.00000 4.52125 0.00000 0.00000 4.52125 0.00000 0.00000 0.00000 -9.04250 0.00000 0.00000 -9.04250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16794E+00 :EFG002: EFG = -17.12517 *10**21 V / m**2 V20 TOT/SRF= -14.83083 -0.05435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.56258 0.00000 0.00000 8.56258 0.00000 0.00000 0.00000 8.56258 0.00000 0.00000 8.56258 0.00000 0.00000 0.00000 -17.12517 0.00000 0.00000 -17.12517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70145E+00 :EFG003: EFG = 7.74122 *10**21 V / m**2 V20 TOT/SRF= -2.11554 -0.29500 V22 TOT/SRF= 6.51981 0.52308 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 7.74122 0.00000 0.00000 7.74122 0.00000 0.00000 0.00000 -5.29840 0.00000 0.00000 -5.29840 0.00000 0.00000 0.00000 -2.44282 0.00000 0.00000 -2.44282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.36888 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80737E+00 :EFG004: EFG = -2.43050 *10**21 V / m**2 V20 TOT/SRF= -2.10487 0.15002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.21525 0.00000 0.00000 1.21525 0.00000 0.00000 0.00000 1.21525 0.00000 0.00000 1.21525 0.00000 0.00000 0.00000 -2.43050 0.00000 0.00000 -2.43050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 558.540 0.000 0.000 -558.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 12.486 0.000 0.000 12.486 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1126732E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1126732E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3098294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3098294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6930369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6930369E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7932988E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7932988E-04 :DEN : DENSITY INTEGRALS = -14773.391618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48614 -0.48614 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46538 -1.46538 :VZERO:v0,v0c,v0x -1.43983 -0.48614 -0.95368 v5,v5c,v5x -1.43983 -0.48614 -0.95368 :VZERY:v0,v0c,v0x -2.44810 -1.46538 -0.98272 v5,v5c,v5x -2.44810 -1.46538 -0.98272 :VZERX:v0,v0c,v0x -0.81244 0.00000 -0.81244 v5,v5c,v5x -0.81244 0.00000 -0.81244 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4425 E(BOTTOM)= -4.555 E(TOP)= -4.330 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.070 E(TOP)= 0.910 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5350 E(BOTTOM)= -1.710 E(TOP)= 0.640 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4373329 -4.4373272 -4.3831464 -1.6290719 -1.6174498 :EIG00006: -0.7286635 -0.6092278 -0.6055456 -0.5777363 -0.4186446 :EIG00011: -0.4066313 -0.4050190 -0.3975363 -0.3725503 -0.3246161 :EIG00016: 0.3004141 0.3185719 0.3552619 0.4176040 0.4214468 :EIG00021: 0.4536774 0.4906985 0.4917348 0.5013553 0.5205253 :EIG00026: 0.5416111 0.5469842 0.5535312 0.5536489 0.5994651 :EIG00031: 0.6270504 0.6286495 0.8401071 0.8951329 0.9133460 :EIG00036: 0.9486026 0.9509521 0.9523788 0.9625612 0.9644231 :EIG00041: 0.9663355 0.9704538 0.9709647 0.9778434 0.9797442 :EIG00046: 0.9889373 0.9898271 0.9981604 1.0242188 1.0637314 :EIG00051: 1.1042225 1.1100931 1.1139756 1.1165102 1.1753495 :EIG00056: 1.2237930 1.2497992 1.3271392 1.5911245 1.6314288 :EIG00061: 1.6931339 1.7217459 1.8334521 1.8513538 1.8870556 :EIG00066: 1.9016761 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.444517 0.495952 2.00000000 :BAN00023: 23 0.449085 0.501862 2.00000000 :BAN00024: 24 0.468551 0.514806 2.00000000 :BAN00025: 25 0.479010 0.557333 2.00000000 :BAN00026: 26 0.497147 0.558193 2.00000000 :BAN00027: 27 0.520388 0.583195 2.00000000 :BAN00028: 28 0.543385 0.628545 2.00000000 :BAN00029: 29 0.553649 0.641220 2.00000000 :BAN00030: 30 0.567122 0.643318 2.00000000 :BAN00031: 31 0.571396 0.684586 2.00000000 :BAN00032: 32 0.620341 0.875811 1.00000000 :BAN00033: 33 0.775553 0.932408 0.00000000 :BAN00034: 34 0.875848 0.937277 0.00000000 :BAN00035: 35 0.907647 0.940357 0.00000000 :BAN00036: 36 0.938021 0.955770 0.00000000 :BAN00037: 37 0.939198 0.958973 0.00000000 Energy to separate low and high energystates: 0.09778 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22491 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.984326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1993 6.1738 8.5846 0.0216 2.0263 4.1475 0.0000 1.8444 1.8515 1.2305 3.6582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0299 -0.6630 6.0029 -4.3992 0.0457 -0.5818 0.0037 -0.5851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1694 0.3310 0.1710 0.4690 8.5389 0.5436 0.0179 0.4864 :VZZ001: EFG INSIDE SPHERE 1 = -15.946624 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.382602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8864 5.0305 0.3193 0.1413 1.6886 3.3418 0.0000 0.0938 0.0596 0.0438 0.1220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6105 4.7583 -0.4198 0.0122 -0.5477 0.0037 -0.5279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0419 0.4625 0.2721 0.4647 0.3071 0.4488 0.1376 0.4684 :VZZ002: EFG INSIDE SPHERE 2 = -17.464980 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.446790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6325 3.7888 0.0195 0.0044 1.2187 1.3033 1.2668 0.0027 0.0052 0.0050 0.0049 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5986 -0.6268 0.0342 -0.5167 0.0029 -0.8972 0.0005 -1.7439 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5380 3.7546 0.4706 0.0167 0.5418 0.0039 0.5014 VXX VYY VZZ UP TO R :VZZ003: 4.23648 -3.62865 -0.60783 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.308555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6388 3.6625 0.0061 0.0009 1.2569 2.4056 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6242 -0.5387 0.0405 -0.4532 0.0029 -0.5190 0.0005 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4937 3.6220 0.4479 0.0033 0.5004 0.0004 0.4943 :VZZ004: EFG INSIDE SPHERE 4 = -2.933463 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000517 :SUM : SUM OF EIGENVALUES = -26.909036084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.672836688 = 78.8329222443 sum_i Sigma_oo(i)*n(i)/2= 354.935553437 *n/2= 356.156607203 :EORB -0.256052432557 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.497815816 Ry :2S 001: 2S -77.198240862 Ry :2PP001: 2P* -67.514514486 Ry :2P 001: 2P -66.008338964 Ry :3S 001: 3S -7.551734226 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 524.262 0.000 0.000 524.262 :1S 002: 1S -2844.584061436 Ry :2S 002: 2S -451.569404148 Ry :2PP002: 2P* -425.783564309 Ry :2P 002: 2P -395.418269172 Ry :3S 002: 3S -95.574344637 Ry :3PP002: 3P* -84.708380982 Ry :3P 002: 3P -78.789880469 Ry :3DD002: 3D* -59.768117986 Ry :3D 002: 3D -58.501955591 Ry :4S 002: 4S -18.278725475 Ry :4PP002: 4P* -14.281780707 Ry :4P 002: 4P -13.023852374 Ry :4DD002: 4D* -6.475079472 Ry :4D 002: 4D -6.256906358 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.456091753 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 6.316 0.000 0.000 -6.316 :1S 004: 1S -36.426088370 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.047785 0.000000 22630.517772 22637.565557 :RTO002: 2 491.482489 0.000000 537553.579019 538045.061509 :RTO003: 3 15.022561 0.000000 304.058448 319.081010 :RTO004: 4 15.197820 0.000000 304.077856 319.275677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7402790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9814068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3798229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4467900 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3085553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99202 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7468962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0710113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3820602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4055587 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3034273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0756715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0356366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0043876 :DIS : CHARGE DISTANCE ( 0.0756715 for atom 1 spin 1) 0.0228182 :BIG check (qbig,qrms,qtot) 0.252D-01 0.244D-01 0.228D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54664 DISTAN 0.0100819 :CHARG: CLM CHARGE TOTAL 5.19965 DISTAN 0.0231694 :REDuction and DMIX in Broyd: 1.0508 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.5820 Expected 0.0502 Next 0.0728 All 0.5745 :INFO : Bounds 0.195D-01 0.200D+00 0.137D+01 0.195D-01 :DIRM : MEMORY 8/8 RESCALE 5.072 RED 0.582 PRED 0.050 NEXT 0.073 :INFO : DMIXM and Projections 0.195D-01 0.728D-01 :DIRP : |BROYD|= 0.459D-01 |PRATT|= 0.359D-02 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.159D+00 |PRATT|= 0.193D-01 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7500642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0583125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3827137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4092922 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3038058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.672380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 34.278 0.000 0.000 -34.278 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 6.170 0.000 0.000 6.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -34.278 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 6.170 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -34.278000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.170000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = -10.80448 *10**21 V / m**2 V20 TOT/SRF= -9.35696 -0.16979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.40224 0.00000 0.00000 5.40224 0.00000 0.00000 0.00000 5.40224 0.00000 0.00000 5.40224 0.00000 0.00000 0.00000 -10.80448 0.00000 0.00000 -10.80448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16862E+00 :EFG002: EFG = -17.21198 *10**21 V / m**2 V20 TOT/SRF= -14.90601 -0.05469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.60599 0.00000 0.00000 8.60599 0.00000 0.00000 0.00000 8.60599 0.00000 0.00000 8.60599 0.00000 0.00000 0.00000 -17.21198 0.00000 0.00000 -17.21198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70143E+00 :EFG003: EFG = 7.15881 *10**21 V / m**2 V20 TOT/SRF= -1.82035 -0.29743 V22 TOT/SRF= 6.10783 0.52900 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 7.15881 0.00000 0.00000 7.15881 0.00000 0.00000 0.00000 -5.05686 0.00000 0.00000 -5.05686 0.00000 0.00000 0.00000 -2.10196 0.00000 0.00000 -2.10196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.41276 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80784E+00 :EFG004: EFG = -2.46529 *10**21 V / m**2 V20 TOT/SRF= -2.13500 0.15072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.23265 0.00000 0.00000 1.23265 0.00000 0.00000 0.00000 1.23265 0.00000 0.00000 1.23265 0.00000 0.00000 0.00000 -2.46529 0.00000 0.00000 -2.46529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 550.368 0.000 0.000 -550.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 10.714 0.000 0.000 10.714 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1155044E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1155044E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3101389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3101389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6616059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6616059E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7926277E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7926277E-04 :DEN : DENSITY INTEGRALS = -14773.231650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48843 -0.48843 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46538 -1.46538 :VZERO:v0,v0c,v0x -1.44203 -0.48843 -0.95360 v5,v5c,v5x -1.44203 -0.48843 -0.95360 :VZERY:v0,v0c,v0x -2.44800 -1.46538 -0.98262 v5,v5c,v5x -2.44800 -1.46538 -0.98262 :VZERX:v0,v0c,v0x -0.81246 0.00000 -0.81246 v5,v5c,v5x -0.81246 0.00000 -0.81246 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4525 E(BOTTOM)= -4.565 E(TOP)= -4.340 LOCAL ORBITAL :E2_0001: E( 2)= 0.4800 E(BOTTOM)= 0.060 E(TOP)= 0.900 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5350 E(BOTTOM)= -1.710 E(TOP)= 0.640 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4507175 -4.4507118 -4.3909333 -1.6282537 -1.6166263 :EIG00006: -0.7280251 -0.6086360 -0.6048376 -0.5771658 -0.4179158 :EIG00011: -0.4058806 -0.4042922 -0.3968021 -0.3717974 -0.3238793 :EIG00016: 0.3003070 0.3176989 0.3553626 0.4161871 0.4212259 :EIG00021: 0.4485098 0.4900400 0.4905933 0.5005896 0.5194820 :EIG00026: 0.5357822 0.5405417 0.5493239 0.5513338 0.5986985 :EIG00031: 0.6199002 0.6235510 0.8408299 0.8957437 0.9142062 :EIG00036: 0.9494949 0.9518533 0.9532314 0.9635265 0.9653135 :EIG00041: 0.9672913 0.9714007 0.9718870 0.9787782 0.9806084 :EIG00046: 0.9899195 0.9908094 0.9988392 1.0251155 1.0642167 :EIG00051: 1.1045496 1.1104307 1.1144361 1.1158776 1.1759034 :EIG00056: 1.2245585 1.2506240 1.3262590 1.5901944 1.6315160 :EIG00061: 1.6934295 1.7224520 1.8328975 1.8508438 1.8864117 :EIG00066: 1.9010952 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445089 0.494678 2.00000000 :BAN00023: 23 0.447812 0.499239 2.00000000 :BAN00024: 24 0.468799 0.513653 2.00000000 :BAN00025: 25 0.479482 0.557889 2.00000000 :BAN00026: 26 0.496429 0.558734 2.00000000 :BAN00027: 27 0.520094 0.584361 2.00000000 :BAN00028: 28 0.541920 0.620588 2.00000000 :BAN00029: 29 0.551334 0.635406 2.00000000 :BAN00030: 30 0.563168 0.637660 2.00000000 :BAN00031: 31 0.569847 0.680323 2.00000000 :BAN00032: 32 0.615508 0.869258 1.00000000 :BAN00033: 33 0.776165 0.933322 0.00000000 :BAN00034: 34 0.876419 0.938130 0.00000000 :BAN00035: 35 0.908383 0.941198 0.00000000 :BAN00036: 36 0.938845 0.956522 0.00000000 :BAN00037: 37 0.940057 0.959913 0.00000000 Energy to separate low and high energystates: 0.09671 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21822 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72580 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.016785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1998 6.1746 8.6158 0.0216 2.0265 4.1480 0.0000 1.8477 1.8522 1.2510 3.6649 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0301 -0.6623 6.0031 -4.4106 0.0464 -0.5807 0.0037 -0.5852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1696 0.2908 0.1715 0.4687 8.5694 0.5381 0.0179 0.4793 :VZZ001: EFG INSIDE SPHERE 1 = -15.012819 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.381382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8864 5.0303 0.3189 0.1406 1.6886 3.3417 0.0000 0.0936 0.0595 0.0438 0.1220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6097 4.7578 -0.4191 0.0122 -0.5471 0.0037 -0.5272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0419 0.4541 0.2724 0.4555 0.3067 0.4574 0.1369 0.4718 :VZZ002: EFG INSIDE SPHERE 2 = -17.491557 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.434729 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6315 3.7781 0.0193 0.0044 1.2098 1.3026 1.2657 0.0026 0.0052 0.0049 0.0048 0.0018 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5976 -0.6260 0.0342 -0.5157 0.0029 -0.8944 0.0005 -1.7440 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5289 3.7438 0.4569 0.0164 0.5529 0.0039 0.5247 VXX VYY VZZ UP TO R :VZZ003: 4.63728 -3.83917 -0.79810 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.308099 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6387 3.6622 0.0061 0.0009 1.2565 2.4056 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6241 -0.5382 0.0405 -0.4523 0.0029 -0.5183 0.0005 -0.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4001 3.6217 0.4628 0.0032 0.4540 0.0004 0.4576 :VZZ004: EFG INSIDE SPHERE 4 = -2.910694 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000955 :SUM : SUM OF EIGENVALUES = -27.040177579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.035107518 = 78.775867556 sum_i Sigma_oo(i)*n(i)/2= 354.388487961 *n/2= 355.71135464 :EORB -0.270199203406 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.509083235 Ry :2S 001: 2S -77.210466767 Ry :2PP001: 2P* -67.526613501 Ry :2P 001: 2P -66.020451079 Ry :3S 001: 3S -7.563501517 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 517.349 0.000 0.000 517.349 :1S 002: 1S -2844.582813217 Ry :2S 002: 2S -451.568194048 Ry :2PP002: 2P* -425.782346348 Ry :2P 002: 2P -395.417054024 Ry :3S 002: 3S -95.573205403 Ry :3PP002: 3P* -84.707238081 Ry :3P 002: 3P -78.788741602 Ry :3DD002: 3D* -59.766968960 Ry :3D 002: 3D -58.500807926 Ry :4S 002: 4S -18.277688967 Ry :4PP002: 4P* -14.280748625 Ry :4P 002: 4P -13.022826461 Ry :4DD002: 4D* -6.474067060 Ry :4D 002: 4D -6.255896163 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.453483163 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 5.794 0.000 0.000 -5.794 :1S 004: 1S -36.425464590 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.063593 0.000000 22630.546795 22637.610388 :RTO002: 2 491.464320 0.000000 537553.555615 538045.019934 :RTO003: 3 15.004182 0.000000 304.059707 319.063889 :RTO004: 4 15.195646 0.000000 304.078001 319.273647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7357349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0138740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3786018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4347288 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3080992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99247 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7500642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0583125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3827137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4092922 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3038058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0364103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0219963 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0036706 :DIS : CHARGE DISTANCE ( 0.0364103 for atom 1 spin 1) 0.0134270 :BIG check (qbig,qrms,qtot) 0.121D-01 0.129D-01 0.134D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.54243 DISTAN 0.0064282 :CHARG: CLM CHARGE TOTAL 5.19980 DISTAN 0.0121272 :REDuction and DMIX in Broyd: 1.0735 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.5833 Expected 0.0728 Next 0.1479 All 0.5278 :INFO : Bounds 0.370D-01 0.200D+00 0.676D+00 0.370D-01 :DIRM : MEMORY 8/8 RESCALE 5.073 RED 0.583 PRED 0.073 NEXT 0.148 :INFO : DMIXM and Projections 0.370D-01 0.148D+00 :DIRP : |BROYD|= 0.640D-01 |PRATT|= 0.434D-02 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.224D+00 |PRATT|= 0.193D-01 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7528631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0403620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3830919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4158053 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3044902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.685605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 33.019 0.000 0.000 -33.019 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 4.920 0.000 0.000 4.920 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 -33.019 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 4.920 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 -33.019000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 4.920000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40176E+00 :EFG001: EFG = -13.28469 *10**21 V / m**2 V20 TOT/SRF= -11.50488 -0.17369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.64235 0.00000 0.00000 6.64235 0.00000 0.00000 0.00000 6.64235 0.00000 0.00000 6.64235 0.00000 0.00000 0.00000 -13.28469 0.00000 0.00000 -13.28469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16935E+00 :EFG002: EFG = -17.32857 *10**21 V / m**2 V20 TOT/SRF= -15.00698 -0.05532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.66429 0.00000 0.00000 8.66429 0.00000 0.00000 0.00000 8.66429 0.00000 0.00000 8.66429 0.00000 0.00000 0.00000 -17.32857 0.00000 0.00000 -17.32857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70214E+00 :EFG003: EFG = 6.33869 *10**21 V / m**2 V20 TOT/SRF= -1.40819 -0.30047 V22 TOT/SRF= 5.52567 0.53716 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.33869 0.00000 0.00000 6.33869 0.00000 0.00000 0.00000 -4.71265 0.00000 0.00000 -4.71265 0.00000 0.00000 0.00000 -1.62603 0.00000 0.00000 -1.62603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.48695 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80832E+00 :EFG004: EFG = -2.51591 *10**21 V / m**2 V20 TOT/SRF= -2.17885 0.15160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.25796 0.00000 0.00000 1.25796 0.00000 0.00000 0.00000 1.25796 0.00000 0.00000 1.25796 0.00000 0.00000 0.00000 -2.51591 0.00000 0.00000 -2.51591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 547.599 0.000 0.000 -547.599 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 8.581 0.000 0.000 8.581 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1194146E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1194146E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3107026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3107026E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6194910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6194910E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7923967E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7923967E-04 :DEN : DENSITY INTEGRALS = -14772.968918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49077 -0.49077 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46528 -1.46528 :VZERO:v0,v0c,v0x -1.44423 -0.49077 -0.95346 v5,v5c,v5x -1.44423 -0.49077 -0.95346 :VZERY:v0,v0c,v0x -2.44774 -1.46528 -0.98246 v5,v5c,v5x -2.44774 -1.46528 -0.98246 :VZERX:v0,v0c,v0x -0.81245 0.00000 -0.81245 v5,v5c,v5x -0.81245 0.00000 -0.81245 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4700 E(BOTTOM)= -4.585 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4693508 -4.4693449 -4.4017821 -1.6274652 -1.6158406 :EIG00006: -0.7261607 -0.6078234 -0.6025077 -0.5764889 -0.4172165 :EIG00011: -0.4051465 -0.4035357 -0.3960431 -0.3709834 -0.3229018 :EIG00016: 0.3011191 0.3173244 0.3560484 0.4140307 0.4215076 :EIG00021: 0.4403931 0.4880482 0.4888914 0.4993984 0.5173584 :EIG00026: 0.5288045 0.5315084 0.5456102 0.5485269 0.5975408 :EIG00031: 0.6120553 0.6174313 0.8416029 0.8963950 0.9150629 :EIG00036: 0.9502663 0.9526199 0.9539344 0.9644018 0.9660910 :EIG00041: 0.9681285 0.9722328 0.9726946 0.9796201 0.9814176 :EIG00046: 0.9908180 0.9917064 0.9994829 1.0261610 1.0647363 :EIG00051: 1.1049124 1.1108275 1.1150143 1.1152434 1.1765117 :EIG00056: 1.2256089 1.2518476 1.3250927 1.5891101 1.6317360 :EIG00061: 1.6938634 1.7232260 1.8324841 1.8503814 1.8855063 :EIG00066: 1.9002683 1.9990339 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.444227 0.491292 2.00000000 :BAN00023: 23 0.447881 0.497893 2.00000000 :BAN00024: 24 0.469984 0.513817 2.00000000 :BAN00025: 25 0.480668 0.558576 2.00000000 :BAN00026: 26 0.495297 0.559427 2.00000000 :BAN00027: 27 0.519464 0.587358 2.00000000 :BAN00028: 28 0.538861 0.610442 2.00000000 :BAN00029: 29 0.548527 0.628056 2.00000000 :BAN00030: 30 0.559032 0.630553 2.00000000 :BAN00031: 31 0.569538 0.674769 2.00000000 :BAN00032: 32 0.610723 0.861250 1.00001304 :BAN00033: 33 0.776796 0.934144 0.00000000 :BAN00034: 34 0.877056 0.938875 0.00000000 :BAN00035: 35 0.909168 0.941943 0.00000000 :BAN00036: 36 0.939543 0.957115 0.00000000 :BAN00037: 37 0.940802 0.960798 0.00000000 Energy to separate low and high energystates: 0.09612 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.20980 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.72895 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.052668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1760 8.6491 0.0217 2.0269 4.1491 0.0000 1.8485 1.8569 1.2694 3.6743 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6600 6.0035 -4.4264 0.0476 -0.5782 0.0037 -0.5841 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3324 0.1725 0.4768 8.6015 0.4815 0.0179 0.4968 :VZZ001: EFG INSIDE SPHERE 1 = -13.782868 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.381834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0303 0.3193 0.1406 1.6886 3.3417 0.0000 0.0935 0.0595 0.0439 0.1223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6089 4.7576 -0.4183 0.0122 -0.5460 0.0037 -0.5259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4762 0.2727 0.4909 0.3071 0.4705 0.1369 0.4821 :VZZ002: EFG INSIDE SPHERE 2 = -17.556600 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7623 0.0191 0.0044 1.1994 1.3002 1.2628 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5959 -0.6236 0.0342 -0.5149 0.0029 -0.8908 0.0005 -1.7443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.5322 3.7281 0.4822 0.0162 0.5073 0.0039 0.4601 VXX VYY VZZ UP TO R :VZZ003: 5.02529 -4.05226 -0.97303 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.307234 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6385 3.6615 0.0061 0.0009 1.2561 2.4054 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6240 -0.5376 0.0405 -0.4512 0.0029 -0.5175 0.0005 -0.5527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.5101 3.6210 0.4657 0.0032 0.5119 0.0004 0.4985 :VZZ004: EFG INSIDE SPHERE 4 = -2.890339 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002618 :SUM : SUM OF EIGENVALUES = -27.209833755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.9977487 = 78.7770010222 sum_i Sigma_oo(i)*n(i)/2= 354.388827285 *n/2= 355.693384289 :EORB -0.271624229606 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525199362 Ry :2S 001: 2S -77.227816503 Ry :2PP001: 2P* -67.543805167 Ry :2P 001: 2P -66.037658956 Ry :3S 001: 3S -7.579902476 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 514.831 0.000 0.000 514.831 :1S 002: 1S -2844.581842594 Ry :2S 002: 2S -451.567261079 Ry :2PP002: 2P* -425.781405886 Ry :2P 002: 2P -395.416116254 Ry :3S 002: 3S -95.572331378 Ry :3PP002: 3P* -84.706361172 Ry :3P 002: 3P -78.787867451 Ry :3DD002: 3D* -59.766087359 Ry :3D 002: 3D -58.499927331 Ry :4S 002: 4S -18.276854517 Ry :4PP002: 4P* -14.279914168 Ry :4P 002: 4P -13.021992599 Ry :4DD002: 4D* -6.473234237 Ry :4D 002: 4D -6.255063602 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446863342 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 5.034 0.000 0.000 -5.034 :1S 004: 1S -36.424505795 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.105603 0.000000 22630.595478 22637.701080 :RTO002: 2 491.480004 0.000000 537553.543871 538045.023875 :RTO003: 3 14.975871 0.000000 304.059822 319.035693 :RTO004: 4 15.192765 0.000000 304.078042 319.270807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7373097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0497689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3790537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4172446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3072336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99414 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7528631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0403620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3830919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4158053 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3044902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030173 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0018977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0023389 :DIS : CHARGE DISTANCE ( 0.0116387 for atom 1 spin 1) 0.0037352 :BIG check (qbig,qrms,qtot) 0.388D-02 0.350D-02 0.374D-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 30.53785 DISTAN 0.0022308 :CHARG: CLM CHARGE TOTAL 5.20003 DISTAN 0.0032952 :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.3117 Expected 0.1479 Next 0.5983 All 0.2759 :INFO : Bounds 0.740D-01 0.200D+00 0.167D+00 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 4.979 RED 0.312 PRED 0.148 NEXT 0.598 :INFO : DMIXM and Projections 0.740D-01 0.598D+00 :DIRP : |BROYD|= 0.359D-02 |PRATT|= 0.296D-02 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.133D-01 |PRATT|= 0.106D-01 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7521573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0406672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3827577 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4161565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3046736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.686093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 32.768 0.000 0.000 -32.768 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 3.547 0.000 0.000 3.547 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -32.768 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 3.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -32.768000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 3.547000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40197E+00 :EFG001: EFG = -13.37874 *10**21 V / m**2 V20 TOT/SRF= -11.58633 -0.17363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.68937 0.00000 0.00000 6.68937 0.00000 0.00000 0.00000 6.68937 0.00000 0.00000 6.68937 0.00000 0.00000 0.00000 -13.37874 0.00000 0.00000 -13.37874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16924E+00 :EFG002: EFG = -17.34455 *10**21 V / m**2 V20 TOT/SRF= -15.02082 -0.05539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.67227 0.00000 0.00000 8.67227 0.00000 0.00000 0.00000 8.67227 0.00000 0.00000 8.67227 0.00000 0.00000 0.00000 -17.34455 0.00000 0.00000 -17.34455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70233E+00 :EFG003: EFG = 6.28814 *10**21 V / m**2 V20 TOT/SRF= -1.38543 -0.30014 V22 TOT/SRF= 5.48826 0.53668 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.28814 0.00000 0.00000 6.28814 0.00000 0.00000 0.00000 -4.68838 0.00000 0.00000 -4.68838 0.00000 0.00000 0.00000 -1.59976 0.00000 0.00000 -1.59976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.49118 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80838E+00 :EFG004: EFG = -2.52429 *10**21 V / m**2 V20 TOT/SRF= -2.18610 0.15145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.26215 0.00000 0.00000 1.26215 0.00000 0.00000 0.00000 1.26215 0.00000 0.00000 1.26215 0.00000 0.00000 0.00000 -2.52429 0.00000 0.00000 -2.52429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.232 0.000 0.000 -543.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 8.315 0.000 0.000 8.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1196104E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1196104E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3108961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3108961E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6187391E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6187391E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7928819E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7928819E-04 :DEN : DENSITY INTEGRALS = -14772.977706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49049 -0.49049 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46522 -1.46522 :VZERO:v0,v0c,v0x -1.44395 -0.49049 -0.95346 v5,v5c,v5x -1.44395 -0.49049 -0.95346 :VZERY:v0,v0c,v0x -2.44768 -1.46522 -0.98246 v5,v5c,v5x -2.44768 -1.46522 -0.98246 :VZERX:v0,v0c,v0x -0.81244 0.00000 -0.81244 v5,v5c,v5x -0.81244 0.00000 -0.81244 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4682678 -4.4682619 -4.4003209 -1.6276733 -1.6160542 :EIG00006: -0.7259582 -0.6077450 -0.6022170 -0.5764075 -0.4173961 :EIG00011: -0.4053235 -0.4037040 -0.3962077 -0.3711076 -0.3229483 :EIG00016: 0.3013911 0.3176612 0.3562356 0.4143758 0.4217886 :EIG00021: 0.4409873 0.4884140 0.4891820 0.4996584 0.5176383 :EIG00026: 0.5294086 0.5323275 0.5460355 0.5487883 0.5979277 :EIG00031: 0.6126372 0.6181514 0.8414987 0.8962778 0.9148342 :EIG00036: 0.9499970 0.9523502 0.9536643 0.9641081 0.9658189 :EIG00041: 0.9678311 0.9719379 0.9724042 0.9793406 0.9811987 :EIG00046: 0.9905403 0.9914291 0.9993472 1.0259669 1.0646680 :EIG00051: 1.1048697 1.1107945 1.1149631 1.1153596 1.1764310 :EIG00056: 1.2255610 1.2517899 1.3251797 1.5893042 1.6317587 :EIG00061: 1.6938625 1.7231597 1.8326305 1.8504958 1.8856315 :EIG00066: 1.9003759 1.9991916 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.444644 0.491758 2.00000000 :BAN00023: 23 0.447943 0.498251 2.00000000 :BAN00024: 24 0.470189 0.514124 2.00000000 :BAN00025: 25 0.480830 0.558667 2.00000000 :BAN00026: 26 0.495554 0.559526 2.00000000 :BAN00027: 27 0.519688 0.587598 2.00000000 :BAN00028: 28 0.539145 0.611086 2.00000000 :BAN00029: 29 0.548788 0.628862 2.00000000 :BAN00030: 30 0.559550 0.631344 2.00000000 :BAN00031: 31 0.569779 0.675435 2.00000000 :BAN00032: 32 0.611280 0.861958 1.00000000 :BAN00033: 33 0.776711 0.933898 0.00000000 :BAN00034: 34 0.876962 0.938615 0.00000000 :BAN00035: 35 0.909027 0.941676 0.00000000 :BAN00036: 36 0.939279 0.956853 0.00000000 :BAN00037: 37 0.940539 0.960526 0.00000000 Energy to separate low and high energystates: 0.09648 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21047 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.046423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6427 0.0217 2.0269 4.1492 0.0000 1.8482 1.8547 1.2714 3.6684 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6598 6.0035 -4.4252 0.0475 -0.5780 0.0037 -0.5840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.3182 0.1726 0.4650 8.5952 0.5764 0.0179 0.4561 :VZZ001: EFG INSIDE SPHERE 1 = -13.565890 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.382430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0304 0.3195 0.1408 1.6887 3.3418 0.0000 0.0936 0.0596 0.0440 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6091 4.7579 -0.4185 0.0122 -0.5458 0.0037 -0.5258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4242 0.2725 0.4293 0.3073 0.4371 0.1371 0.4558 :VZZ002: EFG INSIDE SPHERE 2 = -17.564870 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7634 0.0191 0.0044 1.2010 1.3000 1.2625 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5958 -0.6233 0.0341 -0.5151 0.0029 -0.8911 0.0005 -1.7444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0342 0.5259 3.7293 0.4152 0.0162 0.5621 0.0039 0.5330 VXX VYY VZZ UP TO R :VZZ003: 4.92924 -4.00803 -0.92121 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.306807 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6385 3.6611 0.0061 0.0009 1.2561 2.4050 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6239 -0.5374 0.0405 -0.4514 0.0029 -0.5177 0.0005 -0.5528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4498 3.6206 0.4628 0.0032 0.4857 0.0004 0.4821 :VZZ004: EFG INSIDE SPHERE 4 = -2.900323 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000693 :SUM : SUM OF EIGENVALUES = -27.189501598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.901717807 = 78.7694892045 sum_i Sigma_oo(i)*n(i)/2= 354.311347768 *n/2= 355.682689656 :EORB -0.277896329616 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.523189288 Ry :2S 001: 2S -77.225855784 Ry :2PP001: 2P* -67.541825309 Ry :2P 001: 2P -66.035681288 Ry :3S 001: 3S -7.578647559 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 511.058 0.000 0.000 511.058 :1S 002: 1S -2844.582259014 Ry :2S 002: 2S -451.567680335 Ry :2PP002: 2P* -425.781824692 Ry :2P 002: 2P -395.416535223 Ry :3S 002: 3S -95.572747181 Ry :3PP002: 3P* -84.706777319 Ry :3P 002: 3P -78.788282826 Ry :3DD002: 3D* -59.766504141 Ry :3D 002: 3D -58.500343928 Ry :4S 002: 4S -18.277221338 Ry :4PP002: 4P* -14.280277183 Ry :4P 002: 4P -13.022350920 Ry :4DD002: 4D* -6.473581640 Ry :4D 002: 4D -6.255409322 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446367127 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 4.807 0.000 0.000 -4.807 :1S 004: 1S -36.424227856 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.108031 0.000000 22630.577264 22637.685294 :RTO002: 2 491.501807 0.000000 537553.552526 538045.054333 :RTO003: 3 14.975318 0.000000 304.059798 319.035116 :RTO004: 4 15.191981 0.000000 304.077949 319.269930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7390628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0435224 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3796498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4183593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3068069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99222 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7521573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0406672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3827577 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4161565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3046736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023563 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0018268 :DIS : CHARGE DISTANCE ( 0.0058032 for atom 1 spin 1) 0.0027152 :BIG check (qbig,qrms,qtot) 0.193D-02 0.212D-02 0.272D-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 30.53858 DISTAN 0.0023639 :CHARG: CLM CHARGE TOTAL 5.20006 DISTAN 0.0018818 :REDuction and DMIX in Broyd: 1.0946 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.8512 Expected 0.5983 Next 0.7735 All 0.6152 :INFO : Bounds 0.120D+00 0.200D+00 0.129D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 0.851 PRED 0.598 NEXT 0.774 :INFO : DMIXM and Projections 0.120D+00 0.774D+00 :DIRP : |BROYD|= 0.924D-02 |PRATT|= 0.467D-02 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.185D-01 |PRATT|= 0.106D-01 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7513409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0400523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3821370 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.691470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 32.174 0.000 0.000 -32.174 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 3.508 0.000 0.000 3.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -32.174 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 3.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -32.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 3.508000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40177E+00 :EFG001: EFG = -13.49750 *10**21 V / m**2 V20 TOT/SRF= -11.68918 -0.17318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.74875 0.00000 0.00000 6.74875 0.00000 0.00000 0.00000 6.74875 0.00000 0.00000 6.74875 0.00000 0.00000 0.00000 -13.49750 0.00000 0.00000 -13.49750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16913E+00 :EFG002: EFG = -17.39701 *10**21 V / m**2 V20 TOT/SRF= -15.06625 -0.05565 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.69851 0.00000 0.00000 8.69851 0.00000 0.00000 0.00000 8.69851 0.00000 0.00000 8.69851 0.00000 0.00000 0.00000 -17.39701 0.00000 0.00000 -17.39701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70253E+00 :EFG003: EFG = 6.13982 *10**21 V / m**2 V20 TOT/SRF= -1.32104 -0.29982 V22 TOT/SRF= 5.37712 0.53612 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.13982 0.00000 0.00000 6.13982 0.00000 0.00000 0.00000 -4.61442 0.00000 0.00000 -4.61442 0.00000 0.00000 0.00000 -1.52540 0.00000 0.00000 -1.52540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.50311 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80874E+00 :EFG004: EFG = -2.55503 *10**21 V / m**2 V20 TOT/SRF= -2.21272 0.15129 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27752 0.00000 0.00000 1.27752 0.00000 0.00000 0.00000 1.27752 0.00000 0.00000 1.27752 0.00000 0.00000 0.00000 -2.55503 0.00000 0.00000 -2.55503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 520.147 0.000 0.000 -520.147 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 5.633 0.000 0.000 5.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1199773E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1199773E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3114594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3114594E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6194533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6194533E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7938327E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7938327E-04 :DEN : DENSITY INTEGRALS = -14772.931523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49043 -0.49043 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46521 -1.46521 :VZERO:v0,v0c,v0x -1.44391 -0.49043 -0.95348 v5,v5c,v5x -1.44391 -0.49043 -0.95348 :VZERY:v0,v0c,v0x -2.44770 -1.46521 -0.98249 v5,v5c,v5x -2.44770 -1.46521 -0.98249 :VZERX:v0,v0c,v0x -0.81242 0.00000 -0.81242 v5,v5c,v5x -0.81242 0.00000 -0.81242 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4689024 -4.4688966 -4.4003073 -1.6279304 -1.6163218 :EIG00006: -0.7256422 -0.6073903 -0.6017888 -0.5760018 -0.4176098 :EIG00011: -0.4055255 -0.4039147 -0.3964023 -0.3711995 -0.3229051 :EIG00016: 0.3017014 0.3179281 0.3564911 0.4145870 0.4219674 :EIG00021: 0.4407800 0.4886048 0.4893721 0.4998905 0.5178610 :EIG00026: 0.5294809 0.5322406 0.5461713 0.5490052 0.5982252 :EIG00031: 0.6126326 0.6182858 0.8415047 0.8961784 0.9145142 :EIG00036: 0.9496607 0.9520227 0.9533126 0.9637089 0.9654593 :EIG00041: 0.9674306 0.9715341 0.9720009 0.9789701 0.9809553 :EIG00046: 0.9901885 0.9910891 0.9992695 1.0257083 1.0646405 :EIG00051: 1.1048327 1.1107653 1.1149252 1.1153953 1.1763933 :EIG00056: 1.2256172 1.2517883 1.3252135 1.5894130 1.6318010 :EIG00061: 1.6939150 1.7232719 1.8327525 1.8505848 1.8856973 :EIG00066: 1.9004216 1.9991249 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.444803 0.491888 2.00000000 :BAN00023: 23 0.448287 0.498398 2.00000000 :BAN00024: 24 0.470487 0.514424 2.00000000 :BAN00025: 25 0.481150 0.559075 2.00000000 :BAN00026: 26 0.495847 0.559933 2.00000000 :BAN00027: 27 0.520018 0.587971 2.00000000 :BAN00028: 28 0.539316 0.610808 2.00000000 :BAN00029: 29 0.549005 0.628851 2.00000000 :BAN00030: 30 0.559724 0.631344 2.00000000 :BAN00031: 31 0.570187 0.675567 2.00000000 :BAN00032: 32 0.611504 0.861958 1.00000000 :BAN00033: 33 0.776739 0.933631 0.00000000 :BAN00034: 34 0.876903 0.938275 0.00000000 :BAN00035: 35 0.908923 0.941310 0.00000000 :BAN00036: 36 0.938915 0.956464 0.00000000 :BAN00037: 37 0.940197 0.960160 0.00000000 Energy to separate low and high energystates: 0.09678 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21041 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.049747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2010 6.1762 8.6459 0.0217 2.0269 4.1493 0.0000 1.8485 1.8587 1.2676 3.6710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6593 6.0035 -4.4256 0.0476 -0.5776 0.0037 -0.5837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.3323 0.1727 0.4701 8.5983 0.5194 0.0179 0.4847 :VZZ001: EFG INSIDE SPHERE 1 = -13.598476 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0307 0.3200 0.1412 1.6887 3.3419 0.0000 0.0937 0.0597 0.0441 0.1226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6094 4.7583 -0.4187 0.0122 -0.5454 0.0037 -0.5254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4544 0.2724 0.4702 0.3078 0.4558 0.1375 0.4754 :VZZ002: EFG INSIDE SPHERE 2 = -17.556809 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.416430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7618 0.0190 0.0044 1.2003 1.2995 1.2620 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5956 -0.6229 0.0341 -0.5154 0.0029 -0.8912 0.0005 -1.7441 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.5403 3.7277 0.4517 0.0162 0.5236 0.0039 0.4708 VXX VYY VZZ UP TO R :VZZ003: 4.93887 -4.01476 -0.92411 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305409 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6598 0.0061 0.0009 1.2557 2.4041 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5370 0.0404 -0.4515 0.0029 -0.5178 0.0005 -0.5529 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4920 3.6194 0.4699 0.0032 0.5062 0.0004 0.4966 :VZZ004: EFG INSIDE SPHERE 4 = -2.900996 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002739 :SUM : SUM OF EIGENVALUES = -27.185752667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.935204648 = 78.7732006019 sum_i Sigma_oo(i)*n(i)/2= 354.347959205 *n/2= 355.638710098 :EORB -0.272202653818 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524473114 Ry :2S 001: 2S -77.226742971 Ry :2PP001: 2P* -67.542773221 Ry :2P 001: 2P -66.036622765 Ry :3S 001: 3S -7.579074343 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 491.571 0.000 0.000 491.571 :1S 002: 1S -2844.582696804 Ry :2S 002: 2S -451.568157229 Ry :2PP002: 2P* -425.782293665 Ry :2P 002: 2P -395.417007019 Ry :3S 002: 3S -95.573278059 Ry :3PP002: 3P* -84.707305814 Ry :3P 002: 3P -78.788812988 Ry :3DD002: 3D* -59.767028738 Ry :3D 002: 3D -58.500869272 Ry :4S 002: 4S -18.277723239 Ry :4PP002: 4P* -14.280773580 Ry :4P 002: 4P -13.022841206 Ry :4DD002: 4D* -6.474056083 Ry :4D 002: 4D -6.255881472 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.445384458 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 3.834 0.000 0.000 -3.834 :1S 004: 1S -36.423417093 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.108948 0.000000 22630.590870 22637.699817 :RTO002: 2 491.539815 0.000000 537553.553181 538045.092996 :RTO003: 3 14.970673 0.000000 304.059668 319.030340 :RTO004: 4 15.190034 0.000000 304.077817 319.267851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7421056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0468470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3808169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4164304 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3054086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99426 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7513409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0400523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3821370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019078 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006451 :DIS : CHARGE DISTANCE ( 0.0076876 for atom 1 spin 1) 0.0021997 :BIG check (qbig,qrms,qtot) 0.256D-02 0.225D-02 0.220D-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 30.54302 DISTAN 0.0017306 :CHARG: CLM CHARGE TOTAL 5.20007 DISTAN 0.0021449 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9579 Expected 0.7735 Next 0.4812 All 1.0761 :INFO : Bounds 0.112D+00 0.200D+00 0.208D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.415 RED 0.958 PRED 0.774 NEXT 0.481 :INFO : DMIXM and Projections 0.112D+00 0.481D+00 :DIRP : |BROYD|= 0.154D-01 |PRATT|= 0.307D-02 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.330D-01 |PRATT|= 0.105D-01 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7508528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0395497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4178734 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3054421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.685194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 28.576 0.000 0.000 -28.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.799 0.000 0.000 1.799 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -28.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.799 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -28.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.799000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40157E+00 :EFG001: EFG = -13.73188 *10**21 V / m**2 V20 TOT/SRF= -11.89215 -0.17301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.86594 0.00000 0.00000 6.86594 0.00000 0.00000 0.00000 6.86594 0.00000 0.00000 6.86594 0.00000 0.00000 0.00000 -13.73188 0.00000 0.00000 -13.73188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16903E+00 :EFG002: EFG = -17.48717 *10**21 V / m**2 V20 TOT/SRF= -15.14433 -0.05597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.74358 0.00000 0.00000 8.74358 0.00000 0.00000 0.00000 8.74358 0.00000 0.00000 8.74358 0.00000 0.00000 0.00000 -17.48717 0.00000 0.00000 -17.48717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70266E+00 :EFG003: EFG = 5.87540 *10**21 V / m**2 V20 TOT/SRF= -1.20312 -0.29920 V22 TOT/SRF= 5.18078 0.53505 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.87540 0.00000 0.00000 5.87540 0.00000 0.00000 0.00000 -4.48616 0.00000 0.00000 -4.48616 0.00000 0.00000 0.00000 -1.38924 0.00000 0.00000 -1.38924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52710 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.60607 *10**21 V / m**2 V20 TOT/SRF= -2.25692 0.15094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30304 0.00000 0.00000 1.30304 0.00000 0.00000 0.00000 1.30304 0.00000 0.00000 1.30304 0.00000 0.00000 0.00000 -2.60607 0.00000 0.00000 -2.60607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.017 0.000 0.000 -489.017 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.298 0.000 0.000 2.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206754E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206754E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3123588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3123588E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6188784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6188784E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7949159E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7949159E-04 :DEN : DENSITY INTEGRALS = -14772.913563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49049 -0.49049 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46522 -1.46522 :VZERO:v0,v0c,v0x -1.44399 -0.49049 -0.95351 v5,v5c,v5x -1.44399 -0.49049 -0.95351 :VZERY:v0,v0c,v0x -2.44776 -1.46522 -0.98254 v5,v5c,v5x -2.44776 -1.46522 -0.98254 :VZERX:v0,v0c,v0x -0.81240 0.00000 -0.81240 v5,v5c,v5x -0.81240 0.00000 -0.81240 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4688885 -4.4688826 -4.3989969 -1.6281713 -1.6165726 :EIG00006: -0.7255286 -0.6070560 -0.6016469 -0.5755921 -0.4178100 :EIG00011: -0.4057108 -0.4041265 -0.3965950 -0.3712845 -0.3228819 :EIG00016: 0.3018597 0.3180725 0.3566294 0.4150091 0.4220174 :EIG00021: 0.4407628 0.4890198 0.4894995 0.5001513 0.5182039 :EIG00026: 0.5299784 0.5327313 0.5462753 0.5493050 0.5986515 :EIG00031: 0.6127149 0.6189287 0.8415539 0.8960865 0.9142033 :EIG00036: 0.9493585 0.9517387 0.9529993 0.9633276 0.9651196 :EIG00041: 0.9670567 0.9711498 0.9716174 0.9786167 0.9807324 :EIG00046: 0.9898649 0.9907721 0.9992396 1.0254122 1.0646404 :EIG00051: 1.1048100 1.1107434 1.1148896 1.1154537 1.1763601 :EIG00056: 1.2256560 1.2517450 1.3253086 1.5895776 1.6318515 :EIG00061: 1.6939793 1.7234418 1.8328624 1.8506805 1.8858428 :EIG00066: 1.9005505 1.9990880 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445235 0.492330 2.00000000 :BAN00023: 23 0.448629 0.498445 2.00000000 :BAN00024: 24 0.470623 0.514693 2.00000000 :BAN00025: 25 0.481321 0.559459 2.00000000 :BAN00026: 26 0.496242 0.560312 2.00000000 :BAN00027: 27 0.520421 0.587984 2.00000000 :BAN00028: 28 0.539579 0.610746 2.00000000 :BAN00029: 29 0.549305 0.629283 2.00000000 :BAN00030: 30 0.560143 0.631767 2.00000000 :BAN00031: 31 0.570476 0.676145 2.00000000 :BAN00032: 32 0.612070 0.862081 1.00000000 :BAN00033: 33 0.776811 0.933404 0.00000000 :BAN00034: 34 0.876849 0.937954 0.00000000 :BAN00035: 35 0.908838 0.940959 0.00000000 :BAN00036: 36 0.938579 0.956110 0.00000000 :BAN00037: 37 0.939876 0.959810 0.00000000 Energy to separate low and high energystates: 0.09704 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21061 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73730 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.046953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2011 6.1763 8.6429 0.0217 2.0269 4.1494 0.0000 1.8483 1.8564 1.2699 3.6684 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6591 6.0035 -4.4251 0.0476 -0.5775 0.0037 -0.5837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1706 0.3216 0.1728 0.4663 8.5954 0.5756 0.0179 0.4570 :VZZ001: EFG INSIDE SPHERE 1 = -13.416129 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3203 0.1415 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1227 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7587 -0.4189 0.0122 -0.5450 0.0037 -0.5251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4325 0.2722 0.4355 0.3081 0.4360 0.1378 0.4522 :VZZ002: EFG INSIDE SPHERE 2 = -17.537708 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.416231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7616 0.0191 0.0044 1.2005 1.2993 1.2618 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5955 -0.6227 0.0341 -0.5155 0.0029 -0.8915 0.0005 -1.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.5217 3.7275 0.4278 0.0162 0.5643 0.0039 0.5272 VXX VYY VZZ UP TO R :VZZ003: 4.91798 -4.00345 -0.91454 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.304266 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6383 3.6587 0.0061 0.0009 1.2553 2.4034 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6237 -0.5365 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4648 3.6184 0.4504 0.0032 0.4943 0.0004 0.4882 :VZZ004: EFG INSIDE SPHERE 4 = -2.899676 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001046 :SUM : SUM OF EIGENVALUES = -27.174614407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.900855073 = 78.7700631319 sum_i Sigma_oo(i)*n(i)/2= 354.319370267 *n/2= 355.748945555 :EORB -0.282829458554 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524401727 Ry :2S 001: 2S -77.226208788 Ry :2PP001: 2P* -67.542299970 Ry :2P 001: 2P -66.036143213 Ry :3S 001: 3S -7.578597307 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 465.480 0.000 0.000 465.480 :1S 002: 1S -2844.582924505 Ry :2S 002: 2S -451.568463787 Ry :2PP002: 2P* -425.782584053 Ry :2P 002: 2P -395.417303171 Ry :3S 002: 3S -95.573707302 Ry :3PP002: 3P* -84.707729272 Ry :3P 002: 3P -78.789241514 Ry :3DD002: 3D* -59.767442592 Ry :3D 002: 3D -58.501285088 Ry :4S 002: 4S -18.278183594 Ry :4PP002: 4P* -14.281229294 Ry :4P 002: 4P -13.023292661 Ry :4DD002: 4D* -6.474494223 Ry :4D 002: 4D -6.256317879 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.445351534 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.483 0.000 0.000 -2.483 :1S 004: 1S -36.422819114 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.112773 0.000000 22630.591438 22637.704211 :RTO002: 2 491.573259 0.000000 537553.538178 538045.111436 :RTO003: 3 14.969642 0.000000 304.060604 319.030246 :RTO004: 4 15.188700 0.000000 304.078005 319.266704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7440588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0440520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4162306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3042655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99257 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7508528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0395497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4178734 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3054421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0018763 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012359 :DIS : CHARGE DISTANCE ( 0.0046045 for atom 1 spin 1) 0.0017549 :BIG check (qbig,qrms,qtot) 0.153D-02 0.152D-02 0.175D-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 30.54876 DISTAN 0.0010627 :CHARG: CLM CHARGE TOTAL 5.20011 DISTAN 0.0012641 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.6019 Expected 0.4812 Next 0.5837 All 0.5914 :INFO : Bounds 0.189D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 0.602 PRED 0.481 NEXT 0.584 :INFO : DMIXM and Projections 0.171D+00 0.584D+00 :DIRP : |BROYD|= 0.103D-01 |PRATT|= 0.279D-02 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.317D-01 |PRATT|= 0.950D-02 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7510637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4172287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.695994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.537 0.000 0.000 -23.537 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.185 0.000 0.000 -0.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.537 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -0.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -0.185000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40220E+00 :EFG001: EFG = -13.54547 *10**21 V / m**2 V20 TOT/SRF= -11.73072 -0.17263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.77273 0.00000 0.00000 6.77273 0.00000 0.00000 0.00000 6.77273 0.00000 0.00000 6.77273 0.00000 0.00000 0.00000 -13.54547 0.00000 0.00000 -13.54547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16898E+00 :EFG002: EFG = -17.54838 *10**21 V / m**2 V20 TOT/SRF= -15.19734 -0.05608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77419 0.00000 0.00000 8.77419 0.00000 0.00000 0.00000 8.77419 0.00000 0.00000 8.77419 0.00000 0.00000 0.00000 -17.54838 0.00000 0.00000 -17.54838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70264E+00 :EFG003: EFG = 5.75677 *10**21 V / m**2 V20 TOT/SRF= -1.15898 -0.29844 V22 TOT/SRF= 5.08763 0.53335 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.75677 0.00000 0.00000 5.75677 0.00000 0.00000 0.00000 -4.41849 0.00000 0.00000 -4.41849 0.00000 0.00000 0.00000 -1.33828 0.00000 0.00000 -1.33828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53506 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80924E+00 :EFG004: EFG = -2.64816 *10**21 V / m**2 V20 TOT/SRF= -2.29337 0.15050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32408 0.00000 0.00000 1.32408 0.00000 0.00000 0.00000 1.32408 0.00000 0.00000 1.32408 0.00000 0.00000 0.00000 -2.64816 0.00000 0.00000 -2.64816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 479.229 0.000 0.000 -479.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1.089 0.000 0.000 1.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206709E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206709E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131176E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6261409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6261409E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7957142E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7957142E-04 :DEN : DENSITY INTEGRALS = -14772.943160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49038 -0.49038 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46533 -1.46533 :VZERO:v0,v0c,v0x -1.44394 -0.49038 -0.95356 v5,v5c,v5x -1.44394 -0.49038 -0.95356 :VZERY:v0,v0c,v0x -2.44796 -1.46533 -0.98263 v5,v5c,v5x -2.44796 -1.46533 -0.98263 :VZERX:v0,v0c,v0x -0.81240 0.00000 -0.81240 v5,v5c,v5x -0.81240 0.00000 -0.81240 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4672656 -4.4672597 -4.3973489 -1.6282082 -1.6166094 :EIG00006: -0.7258512 -0.6071809 -0.6020985 -0.5756915 -0.4178474 :EIG00011: -0.4057440 -0.4041854 -0.3966521 -0.3713445 -0.3229852 :EIG00016: 0.3016886 0.3180118 0.3564493 0.4153066 0.4218246 :EIG00021: 0.4414452 0.4893476 0.4894834 0.5001931 0.5183826 :EIG00026: 0.5306947 0.5337434 0.5463486 0.5494875 0.5987615 :EIG00031: 0.6131826 0.6196448 0.8415846 0.8960593 0.9141662 :EIG00036: 0.9493659 0.9517594 0.9530112 0.9633011 0.9651001 :EIG00041: 0.9670461 0.9711236 0.9715924 0.9785878 0.9807158 :EIG00046: 0.9898552 0.9907492 0.9992618 1.0252926 1.0646433 :EIG00051: 1.1048057 1.1107289 1.1148485 1.1155562 1.1763220 :EIG00056: 1.2255752 1.2516314 1.3255025 1.5897568 1.6318744 :EIG00061: 1.6939893 1.7235036 1.8329452 1.8507792 1.8860025 :EIG00066: 1.9007215 1.9992489 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445674 0.492805 2.00000000 :BAN00023: 23 0.448533 0.498426 2.00000000 :BAN00024: 24 0.470327 0.514600 2.00000000 :BAN00025: 25 0.481037 0.559300 2.00000000 :BAN00026: 26 0.496347 0.560146 2.00000000 :BAN00027: 27 0.520461 0.587356 2.00000000 :BAN00028: 28 0.539822 0.611444 2.00000000 :BAN00029: 29 0.549488 0.630033 2.00000000 :BAN00030: 30 0.560514 0.632484 2.00000000 :BAN00031: 31 0.570245 0.676776 2.00000000 :BAN00032: 32 0.612538 0.862616 0.99999526 :BAN00033: 33 0.776849 0.933423 0.00000000 :BAN00034: 34 0.876821 0.937932 0.00000000 :BAN00035: 35 0.908828 0.940934 0.00000000 :BAN00036: 36 0.938578 0.956118 0.00000000 :BAN00037: 37 0.939857 0.959784 0.00000000 Energy to separate low and high energystates: 0.09713 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21130 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6420 0.0216 2.0269 4.1492 0.0000 1.8492 1.8585 1.2662 3.6680 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6596 6.0035 -4.4235 0.0474 -0.5779 0.0037 -0.5842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3288 0.1726 0.4647 8.5946 0.5239 0.0179 0.4848 :VZZ001: EFG INSIDE SPHERE 1 = -13.523380 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384039 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7587 -0.4189 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4640 0.2722 0.4701 0.3079 0.4544 0.1376 0.4705 :VZZ002: EFG INSIDE SPHERE 2 = -17.520832 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418475 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6298 3.7637 0.0191 0.0044 1.2014 1.2999 1.2624 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5958 -0.6232 0.0341 -0.5155 0.0029 -0.8920 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5343 3.7296 0.4693 0.0162 0.5240 0.0039 0.4726 VXX VYY VZZ UP TO R :VZZ003: 4.90288 -3.99333 -0.90954 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305125 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6595 0.0061 0.0009 1.2556 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4514 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4880 3.6192 0.4513 0.0032 0.4983 0.0004 0.4930 :VZZ004: EFG INSIDE SPHERE 4 = -2.898527 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002887 :SUM : SUM OF EIGENVALUES = -27.159129126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.906868809 = 78.77065331 sum_i Sigma_oo(i)*n(i)/2= 354.325918636 *n/2= 355.700038894 :EORB -0.278792883468 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524520249 Ry :2S 001: 2S -77.225451456 Ry :2PP001: 2P* -67.541677399 Ry :2P 001: 2P -66.035506386 Ry :3S 001: 3S -7.576936716 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 458.057 0.000 0.000 458.057 :1S 002: 1S -2844.582486902 Ry :2S 002: 2S -451.568118072 Ry :2PP002: 2P* -425.782219327 Ry :2P 002: 2P -395.416945225 Ry :3S 002: 3S -95.573521284 Ry :3PP002: 3P* -84.707535286 Ry :3P 002: 3P -78.789055599 Ry :3DD002: 3D* -59.767235286 Ry :3D 002: 3D -58.501080640 Ry :4S 002: 4S -18.278148584 Ry :4PP002: 4P* -14.281197045 Ry :4P 002: 4P -13.023265683 Ry :4DD002: 4D* -6.474475083 Ry :4D 002: 4D -6.256300354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446962194 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.788 0.000 0.000 -1.788 :1S 004: 1S -36.423457306 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.106256 0.000000 22630.612912 22637.719168 :RTO002: 2 491.564616 0.000000 537553.499984 538045.064600 :RTO003: 3 14.973329 0.000000 304.061773 319.035102 :RTO004: 4 15.190302 0.000000 304.078702 319.269004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7419938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0426959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812603 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4184754 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99441 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7510637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4172287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010806 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000700 :DIS : CHARGE DISTANCE ( 0.0014577 for atom 1 spin 1) 0.0006483 :BIG check (qbig,qrms,qtot) 0.486D-03 0.584D-03 0.648D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55572 DISTAN 0.0005022 :CHARG: CLM CHARGE TOTAL 5.20008 DISTAN 0.0006139 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.4792 Expected 0.5837 Next 0.5847 All 0.4846 :INFO : Bounds 0.343D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 0.479 PRED 0.584 NEXT 0.585 :INFO : DMIXM and Projections 0.171D+00 0.585D+00 :DIRP : |BROYD|= 0.430D-02 |PRATT|= 0.127D-02 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.458D-02 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7505861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812563 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4177485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.691250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 21.172 0.000 0.000 -21.172 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.699 0.000 0.000 -0.699 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 -21.172 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -0.699 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 -21.172000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -0.699000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40220E+00 :EFG001: EFG = -13.67045 *10**21 V / m**2 V20 TOT/SRF= -11.83895 -0.17272 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.83522 0.00000 0.00000 6.83522 0.00000 0.00000 0.00000 6.83522 0.00000 0.00000 6.83522 0.00000 0.00000 0.00000 -13.67045 0.00000 0.00000 -13.67045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16894E+00 :EFG002: EFG = -17.56546 *10**21 V / m**2 V20 TOT/SRF= -15.21213 -0.05614 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78273 0.00000 0.00000 8.78273 0.00000 0.00000 0.00000 8.78273 0.00000 0.00000 8.78273 0.00000 0.00000 0.00000 -17.56546 0.00000 0.00000 -17.56546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70293E+00 :EFG003: EFG = 5.67626 *10**21 V / m**2 V20 TOT/SRF= -1.12192 -0.29833 V22 TOT/SRF= 5.02852 0.53352 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.67626 0.00000 0.00000 5.67626 0.00000 0.00000 0.00000 -4.38078 0.00000 0.00000 -4.38078 0.00000 0.00000 0.00000 -1.29548 0.00000 0.00000 -1.29548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54355 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80913E+00 :EFG004: EFG = -2.66064 *10**21 V / m**2 V20 TOT/SRF= -2.30418 0.15039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33032 0.00000 0.00000 1.33032 0.00000 0.00000 0.00000 1.33032 0.00000 0.00000 1.33032 0.00000 0.00000 0.00000 -2.66064 0.00000 0.00000 -2.66064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.759 0.000 0.000 -489.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.069 0.000 0.000 2.069 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209534E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209534E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3133567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3133567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6251026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6251026E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963455E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963455E-04 :DEN : DENSITY INTEGRALS = -14772.941766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49016 -0.49016 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46528 -1.46528 :VZERO:v0,v0c,v0x -1.44370 -0.49016 -0.95354 v5,v5c,v5x -1.44370 -0.49016 -0.95354 :VZERY:v0,v0c,v0x -2.44791 -1.46528 -0.98263 v5,v5c,v5x -2.44791 -1.46528 -0.98263 :VZERX:v0,v0c,v0x -0.81238 0.00000 -0.81238 v5,v5c,v5x -0.81238 0.00000 -0.81238 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4676447 -4.4676389 -4.3971815 -1.6282464 -1.6166490 :EIG00006: -0.7255370 -0.6072274 -0.6016784 -0.5757883 -0.4178903 :EIG00011: -0.4057846 -0.4042065 -0.3966787 -0.3713731 -0.3229722 :EIG00016: 0.3020043 0.3183032 0.3566202 0.4153076 0.4220795 :EIG00021: 0.4413698 0.4892778 0.4895672 0.5001877 0.5182785 :EIG00026: 0.5306233 0.5337202 0.5464955 0.5493403 0.5988293 :EIG00031: 0.6131968 0.6196916 0.8415263 0.8960268 0.9141705 :EIG00036: 0.9493163 0.9517027 0.9529596 0.9632697 0.9650580 :EIG00041: 0.9670086 0.9710878 0.9715582 0.9785500 0.9806721 :EIG00046: 0.9898218 0.9907050 0.9992074 1.0253146 1.0646177 :EIG00051: 1.1048045 1.1107381 1.1148590 1.1156511 1.1762975 :EIG00056: 1.2255938 1.2516916 1.3255084 1.5898600 1.6319187 :EIG00061: 1.6940128 1.7234310 1.8330765 1.8508719 1.8860195 :EIG00066: 1.9007416 1.9993293 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445634 0.492733 2.00000000 :BAN00023: 23 0.448443 0.498588 2.00000000 :BAN00024: 24 0.470541 0.514765 2.00000000 :BAN00025: 25 0.481172 0.559204 2.00000000 :BAN00026: 26 0.496303 0.560061 2.00000000 :BAN00027: 27 0.520406 0.587783 2.00000000 :BAN00028: 28 0.539658 0.611332 2.00000000 :BAN00029: 29 0.549340 0.630125 2.00000000 :BAN00030: 30 0.560574 0.632580 2.00000000 :BAN00031: 31 0.570404 0.676788 2.00000000 :BAN00032: 32 0.612581 0.862668 1.00000000 :BAN00033: 33 0.776782 0.933368 0.00000000 :BAN00034: 34 0.876792 0.937888 0.00000000 :BAN00035: 35 0.908790 0.940899 0.00000000 :BAN00036: 36 0.938544 0.956087 0.00000000 :BAN00037: 37 0.939810 0.959765 0.00000000 Energy to separate low and high energystates: 0.09742 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21126 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73603 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.046045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6424 0.0216 2.0269 4.1493 0.0000 1.8497 1.8564 1.2639 3.6722 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6592 6.0035 -4.4237 0.0475 -0.5776 0.0037 -0.5839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3018 0.1727 0.4719 8.5949 0.4805 0.0179 0.4981 :VZZ001: EFG INSIDE SPHERE 1 = -13.828781 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3202 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6097 4.7587 -0.4189 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4665 0.2722 0.4883 0.3080 0.4759 0.1377 0.4905 :VZZ002: EFG INSIDE SPHERE 2 = -17.538866 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417017 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7624 0.0190 0.0044 1.2008 1.2995 1.2620 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6228 0.0341 -0.5156 0.0029 -0.8920 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5325 3.7283 0.4735 0.0162 0.5232 0.0039 0.4946 VXX VYY VZZ UP TO R :VZZ003: 4.91675 -4.00184 -0.91491 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305332 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4133 3.6194 0.4831 0.0032 0.4446 0.0004 0.4549 :VZZ004: EFG INSIDE SPHERE 4 = -2.902378 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002033 :SUM : SUM OF EIGENVALUES = -27.158431589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.905847359 = 78.770789938 sum_i Sigma_oo(i)*n(i)/2= 354.325587807 *n/2= 355.640030441 :EORB -0.27445741834 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524895646 Ry :2S 001: 2S -77.225757554 Ry :2PP001: 2P* -67.541994234 Ry :2P 001: 2P -66.035822079 Ry :3S 001: 3S -7.577140221 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 467.268 0.000 0.000 467.268 :1S 002: 1S -2844.582468692 Ry :2S 002: 2S -451.568113600 Ry :2PP002: 2P* -425.782212219 Ry :2P 002: 2P -395.416939072 Ry :3S 002: 3S -95.573538062 Ry :3PP002: 3P* -84.707550982 Ry :3P 002: 3P -78.789072389 Ry :3DD002: 3D* -59.767249266 Ry :3D 002: 3D -58.501095001 Ry :4S 002: 4S -18.278184975 Ry :4PP002: 4P* -14.281233596 Ry :4P 002: 4P -13.023302711 Ry :4DD002: 4D* -6.474512721 Ry :4D 002: 4D -6.256338139 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446199520 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.933 0.000 0.000 -1.933 :1S 004: 1S -36.423579136 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.107051 0.000000 22630.616246 22637.723297 :RTO002: 2 491.568907 0.000000 537553.495117 538045.064024 :RTO003: 3 14.970460 0.000000 304.061702 319.032162 :RTO004: 4 15.190404 0.000000 304.078763 319.269167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7427578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0431433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170174 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3053315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99356 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7505861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812563 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4177485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006546 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001270 :DIS : CHARGE DISTANCE ( 0.0019353 for atom 1 spin 1) 0.0005874 :BIG check (qbig,qrms,qtot) 0.645D-03 0.587D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55621 DISTAN 0.0004061 :CHARG: CLM CHARGE TOTAL 5.20010 DISTAN 0.0006241 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9185 Expected 0.5847 Next 0.4940 All 1.0026 :INFO : Bounds 0.171D+00 0.200D+00 0.202D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 0.918 PRED 0.585 NEXT 0.494 :INFO : DMIXM and Projections 0.171D+00 0.494D+00 :DIRP : |BROYD|= 0.234D-02 |PRATT|= 0.101D-02 ANGLE= 66.5 DEGREES :DIRB : |BROYD|= 0.710D-02 |PRATT|= 0.457D-02 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7502812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4179027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.491 0.000 0.000 -22.491 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.136 0.000 0.000 0.136 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.491 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.136 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.136000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40224E+00 :EFG001: EFG = -13.75872 *10**21 V / m**2 V20 TOT/SRF= -11.91540 -0.17302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.87936 0.00000 0.00000 6.87936 0.00000 0.00000 0.00000 6.87936 0.00000 0.00000 6.87936 0.00000 0.00000 0.00000 -13.75872 0.00000 0.00000 -13.75872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16891E+00 :EFG002: EFG = -17.57735 *10**21 V / m**2 V20 TOT/SRF= -15.22243 -0.05615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78868 0.00000 0.00000 8.78868 0.00000 0.00000 0.00000 8.78868 0.00000 0.00000 8.78868 0.00000 0.00000 0.00000 -17.57735 0.00000 0.00000 -17.57735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70302E+00 :EFG003: EFG = 5.63473 *10**21 V / m**2 V20 TOT/SRF= -1.10303 -0.29829 V22 TOT/SRF= 4.99790 0.53354 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.63473 0.00000 0.00000 5.63473 0.00000 0.00000 0.00000 -4.36106 0.00000 0.00000 -4.36106 0.00000 0.00000 0.00000 -1.27367 0.00000 0.00000 -1.27367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54792 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80912E+00 :EFG004: EFG = -2.66901 *10**21 V / m**2 V20 TOT/SRF= -2.31143 0.15030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33450 0.00000 0.00000 1.33450 0.00000 0.00000 0.00000 1.33450 0.00000 0.00000 1.33450 0.00000 0.00000 0.00000 -2.66901 0.00000 0.00000 -2.66901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 494.264 0.000 0.000 -494.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.589 0.000 0.000 2.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1211016E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1211016E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135176E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6249009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6249009E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7967682E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7967682E-04 :DEN : DENSITY INTEGRALS = -14772.945603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49010 -0.49010 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46525 -1.46525 :VZERO:v0,v0c,v0x -1.44363 -0.49010 -0.95353 v5,v5c,v5x -1.44363 -0.49010 -0.95353 :VZERY:v0,v0c,v0x -2.44788 -1.46525 -0.98263 v5,v5c,v5x -2.44788 -1.46525 -0.98263 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4676293 -4.4676234 -4.3967808 -1.6282746 -1.6166779 :EIG00006: -0.7254537 -0.6072228 -0.6015668 -0.5757934 -0.4179178 :EIG00011: -0.4058112 -0.4042278 -0.3967005 -0.3713886 -0.3229700 :EIG00016: 0.3021004 0.3183958 0.3566832 0.4153861 0.4221683 :EIG00021: 0.4413960 0.4893319 0.4896065 0.5002179 0.5182945 :EIG00026: 0.5307295 0.5338742 0.5465602 0.5493362 0.5989161 :EIG00031: 0.6132381 0.6198648 0.8414993 0.8960065 0.9141594 :EIG00036: 0.9492843 0.9516688 0.9529281 0.9632412 0.9650289 :EIG00041: 0.9669792 0.9710598 0.9715307 0.9785210 0.9806457 :EIG00046: 0.9897959 0.9906748 0.9991865 1.0253052 1.0646073 :EIG00051: 1.1048040 1.1107411 1.1148602 1.1157007 1.1762875 :EIG00056: 1.2255930 1.2516963 1.3255320 1.5899418 1.6319400 :EIG00061: 1.6940237 1.7234014 1.8331407 1.8509177 1.8860596 :EIG00066: 1.9007799 1.9993691 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445715 0.492805 2.00000000 :BAN00023: 23 0.448433 0.498646 2.00000000 :BAN00024: 24 0.470611 0.514844 2.00000000 :BAN00025: 25 0.481215 0.559199 2.00000000 :BAN00026: 26 0.496337 0.560059 2.00000000 :BAN00027: 27 0.520430 0.587887 2.00000000 :BAN00028: 28 0.539646 0.611350 2.00000000 :BAN00029: 29 0.549336 0.630292 2.00000000 :BAN00030: 30 0.560686 0.632744 2.00000000 :BAN00031: 31 0.570469 0.676930 2.00000000 :BAN00032: 32 0.612722 0.862726 1.00000000 :BAN00033: 33 0.776753 0.933337 0.00000000 :BAN00034: 34 0.876773 0.937859 0.00000000 :BAN00035: 35 0.908766 0.940872 0.00000000 :BAN00036: 36 0.938519 0.956065 0.00000000 :BAN00037: 37 0.939781 0.959742 0.00000000 Energy to separate low and high energystates: 0.09754 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21132 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73362 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.046181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2010 6.1761 8.6424 0.0216 2.0269 4.1493 0.0000 1.8502 1.8556 1.2645 3.6722 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6591 6.0035 -4.4236 0.0475 -0.5775 0.0037 -0.5839 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.3023 0.1727 0.4760 8.5950 0.4801 0.0179 0.4984 :VZZ001: EFG INSIDE SPHERE 1 = -13.837780 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3202 0.1415 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6097 4.7588 -0.4190 0.0122 -0.5451 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4883 0.2722 0.4859 0.3080 0.4753 0.1378 0.4885 :VZZ002: EFG INSIDE SPHERE 2 = -17.542224 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.416768 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7622 0.0190 0.0044 1.2008 1.2994 1.2620 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6226 0.0341 -0.5157 0.0029 -0.8920 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5341 3.7281 0.4771 0.0162 0.5349 0.0039 0.4805 VXX VYY VZZ UP TO R :VZZ003: 4.91611 -4.00082 -0.91529 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305267 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5180 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4212 3.6193 0.4788 0.0032 0.4491 0.0004 0.4530 :VZZ004: EFG INSIDE SPHERE 4 = -2.903541 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002389 :SUM : SUM OF EIGENVALUES = -27.154864311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.907521762 = 78.770853843 sum_i Sigma_oo(i)*n(i)/2= 354.327623301 *n/2= 355.566279364 :EORB -0.268913747336 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524803310 Ry :2S 001: 2S -77.225612713 Ry :2PP001: 2P* -67.541856463 Ry :2P 001: 2P -66.035683573 Ry :3S 001: 3S -7.576992149 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 471.313 0.000 0.000 471.313 :1S 002: 1S -2844.582469055 Ry :2S 002: 2S -451.568121751 Ry :2PP002: 2P* -425.782218921 Ry :2P 002: 2P -395.416946303 Ry :3S 002: 3S -95.573557602 Ry :3PP002: 3P* -84.707569939 Ry :3P 002: 3P -78.789091933 Ry :3DD002: 3D* -59.767267321 Ry :3D 002: 3D -58.501113261 Ry :4S 002: 4S -18.278214595 Ry :4PP002: 4P* -14.281263228 Ry :4P 002: 4P -13.023332513 Ry :4DD002: 4D* -6.474542670 Ry :4D 002: 4D -6.256368140 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446031139 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.010 0.000 0.000 -2.010 :1S 004: 1S -36.423552181 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.109395 0.000000 22630.616312 22637.725707 :RTO002: 2 491.571006 0.000000 537553.492610 538045.063616 :RTO003: 3 14.970272 0.000000 304.061761 319.032032 :RTO004: 4 15.190367 0.000000 304.078765 319.269132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7433201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0432794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3816214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4167684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99391 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7502812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4179027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009963 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000470 :DIS : CHARGE DISTANCE ( 0.0020819 for atom 1 spin 1) 0.0006929 :BIG check (qbig,qrms,qtot) 0.694D-03 0.684D-03 0.693D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55675 DISTAN 0.0004254 :CHARG: CLM CHARGE TOTAL 5.20012 DISTAN 0.0005596 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9750 Expected 0.4940 Next 0.6073 All 0.9041 :INFO : Bounds 0.189D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 0.975 PRED 0.494 NEXT 0.607 :INFO : DMIXM and Projections 0.165D+00 0.607D+00 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.992D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.631D-02 |PRATT|= 0.399D-02 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7498513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176878 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.681861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.951 0.000 0.000 -22.951 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.579 0.000 0.000 0.579 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 -22.951 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.579 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 -22.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.579000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40249E+00 :EFG001: EFG = -13.78197 *10**21 V / m**2 V20 TOT/SRF= -11.93553 -0.17358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.89098 0.00000 0.00000 6.89098 0.00000 0.00000 0.00000 6.89098 0.00000 0.00000 6.89098 0.00000 0.00000 0.00000 -13.78197 0.00000 0.00000 -13.78197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16887E+00 :EFG002: EFG = -17.57119 *10**21 V / m**2 V20 TOT/SRF= -15.21709 -0.05608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78559 0.00000 0.00000 8.78559 0.00000 0.00000 0.00000 8.78559 0.00000 0.00000 8.78559 0.00000 0.00000 0.00000 -17.57119 0.00000 0.00000 -17.57119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70300E+00 :EFG003: EFG = 5.66229 *10**21 V / m**2 V20 TOT/SRF= -1.11649 -0.29834 V22 TOT/SRF= 5.01768 0.53351 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.66229 0.00000 0.00000 5.66229 0.00000 0.00000 0.00000 -4.37308 0.00000 0.00000 -4.37308 0.00000 0.00000 0.00000 -1.28921 0.00000 0.00000 -1.28921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54463 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80903E+00 :EFG004: EFG = -2.66754 *10**21 V / m**2 V20 TOT/SRF= -2.31016 0.15022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33377 0.00000 0.00000 1.33377 0.00000 0.00000 0.00000 1.33377 0.00000 0.00000 1.33377 0.00000 0.00000 0.00000 -2.66754 0.00000 0.00000 -2.66754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.799 0.000 0.000 -502.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.737 0.000 0.000 3.737 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210350E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210350E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6258273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6258273E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969151E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969151E-04 :DEN : DENSITY INTEGRALS = -14772.960912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49003 -0.49003 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46518 -1.46518 :VZERO:v0,v0c,v0x -1.44353 -0.49003 -0.95350 v5,v5c,v5x -1.44353 -0.49003 -0.95350 :VZERY:v0,v0c,v0x -2.44780 -1.46518 -0.98262 v5,v5c,v5x -2.44780 -1.46518 -0.98262 :VZERX:v0,v0c,v0x -0.81236 0.00000 -0.81236 v5,v5c,v5x -0.81236 0.00000 -0.81236 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4671543 -4.4671484 -4.3962099 -1.6282728 -1.6166744 :EIG00006: -0.7255004 -0.6072946 -0.6016227 -0.5758750 -0.4179219 :EIG00011: -0.4058185 -0.4042290 -0.3967046 -0.3714068 -0.3230004 :EIG00016: 0.3020857 0.3184092 0.3566744 0.4154691 0.4221987 :EIG00021: 0.4416130 0.4894089 0.4896262 0.5002276 0.5183184 :EIG00026: 0.5309486 0.5342051 0.5466276 0.5493591 0.5989674 :EIG00031: 0.6133900 0.6201178 0.8414480 0.8959857 0.9141876 :EIG00036: 0.9493027 0.9516839 0.9529524 0.9632732 0.9650564 :EIG00041: 0.9670118 0.9710953 0.9715672 0.9785486 0.9806512 :EIG00046: 0.9898200 0.9906952 0.9991642 1.0253225 1.0645829 :EIG00051: 1.1047951 1.1107333 1.1148474 1.1157432 1.1762685 :EIG00056: 1.2255502 1.2516606 1.3255686 1.5900280 1.6319363 :EIG00061: 1.6940044 1.7233222 1.8331790 1.8509421 1.8861020 :EIG00066: 1.9008206 1.9994337 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445846 0.492928 2.00000000 :BAN00023: 23 0.448354 0.498692 2.00000000 :BAN00024: 24 0.470584 0.514851 2.00000000 :BAN00025: 25 0.481163 0.559120 2.00000000 :BAN00026: 26 0.496340 0.559981 2.00000000 :BAN00027: 27 0.520412 0.587825 2.00000000 :BAN00028: 28 0.539682 0.611588 2.00000000 :BAN00029: 29 0.549359 0.630580 2.00000000 :BAN00030: 30 0.560830 0.633023 2.00000000 :BAN00031: 31 0.570426 0.677144 2.00000000 :BAN00032: 32 0.612901 0.862896 1.00000000 :BAN00033: 33 0.776696 0.933341 0.00000000 :BAN00034: 34 0.876745 0.937883 0.00000000 :BAN00035: 35 0.908741 0.940901 0.00000000 :BAN00036: 36 0.938552 0.956106 0.00000000 :BAN00037: 37 0.939805 0.959772 0.00000000 Energy to separate low and high energystates: 0.09758 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21154 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.73284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6418 0.0216 2.0268 4.1493 0.0000 1.8508 1.8530 1.2653 3.6728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6591 6.0035 -4.4231 0.0474 -0.5776 0.0037 -0.5840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.2983 0.1727 0.4774 8.5944 0.4807 0.0179 0.4892 :VZZ001: EFG INSIDE SPHERE 1 = -13.944617 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3202 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6097 4.7587 -0.4190 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4747 0.2722 0.4749 0.3080 0.4812 0.1377 0.4926 :VZZ002: EFG INSIDE SPHERE 2 = -17.547236 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7632 0.0191 0.0044 1.2016 1.2995 1.2620 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6227 0.0341 -0.5157 0.0029 -0.8921 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5304 3.7291 0.4572 0.0162 0.5215 0.0039 0.4952 VXX VYY VZZ UP TO R :VZZ003: 4.87494 -3.98035 -0.89459 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305440 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6598 0.0061 0.0009 1.2558 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5368 0.0404 -0.4516 0.0029 -0.5180 0.0005 -0.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.3985 3.6194 0.4995 0.0032 0.4490 0.0004 0.4571 :VZZ004: EFG INSIDE SPHERE 4 = -2.907637 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.004078 :SUM : SUM OF EIGENVALUES = -27.147778927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.869812627 = 78.7670937715 sum_i Sigma_oo(i)*n(i)/2= 354.291423945 *n/2= 355.649287979 :EORB -0.277786339071 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524314721 Ry :2S 001: 2S -77.225118052 Ry :2PP001: 2P* -67.541363302 Ry :2P 001: 2P -66.035190246 Ry :3S 001: 3S -7.576475838 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 478.703 0.000 0.000 478.703 :1S 002: 1S -2844.582431317 Ry :2S 002: 2S -451.568074790 Ry :2PP002: 2P* -425.782174036 Ry :2P 002: 2P -395.416900693 Ry :3S 002: 3S -95.573495438 Ry :3PP002: 3P* -84.707508431 Ry :3P 002: 3P -78.789029952 Ry :3DD002: 3D* -59.767206988 Ry :3D 002: 3D -58.501052714 Ry :4S 002: 4S -18.278158451 Ry :4PP002: 4P* -14.281208287 Ry :4P 002: 4P -13.023278896 Ry :4DD002: 4D* -6.474492663 Ry :4D 002: 4D -6.256318647 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446181904 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.387 0.000 0.000 -2.387 :1S 004: 1S -36.423621514 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.108410 0.000000 22630.615605 22637.724016 :RTO002: 2 491.564793 0.000000 537553.492922 538045.057715 :RTO003: 3 14.971344 0.000000 304.061692 319.033036 :RTO004: 4 15.190486 0.000000 304.078707 319.269193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7433466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0426161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4178783 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3054402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99560 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7498513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176878 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001655 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001856 :DIS : CHARGE DISTANCE ( 0.0009992 for atom 1 spin 1) 0.0002907 :BIG check (qbig,qrms,qtot) 0.333D-03 0.290D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55559 DISTAN 0.0004162 :CHARG: CLM CHARGE TOTAL 5.20012 DISTAN 0.0004274 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.8776 Expected 0.6073 Next 0.5874 All 0.7778 :INFO : Bounds 0.212D+00 0.200D+00 0.170D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.786 RED 0.878 PRED 0.607 NEXT 0.587 :INFO : DMIXM and Projections 0.170D+00 0.587D+00 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.966D-03 ANGLE= 87.4 DEGREES :DIRB : |BROYD|= 0.733D-02 |PRATT|= 0.320D-02 ANGLE= 90.8 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7496445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4181130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.688929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 24.096 0.000 0.000 -24.096 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.350 0.000 0.000 1.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -24.096 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -24.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.350000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40234E+00 :EFG001: EFG = -13.84800 *10**21 V / m**2 V20 TOT/SRF= -11.99272 -0.17337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.92400 0.00000 0.00000 6.92400 0.00000 0.00000 0.00000 6.92400 0.00000 0.00000 6.92400 0.00000 0.00000 0.00000 -13.84800 0.00000 0.00000 -13.84800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16885E+00 :EFG002: EFG = -17.57847 *10**21 V / m**2 V20 TOT/SRF= -15.22340 -0.05615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78923 0.00000 0.00000 8.78923 0.00000 0.00000 0.00000 8.78923 0.00000 0.00000 8.78923 0.00000 0.00000 0.00000 -17.57847 0.00000 0.00000 -17.57847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70311E+00 :EFG003: EFG = 5.62439 *10**21 V / m**2 V20 TOT/SRF= -1.09858 -0.29827 V22 TOT/SRF= 4.99013 0.53353 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.62439 0.00000 0.00000 5.62439 0.00000 0.00000 0.00000 -4.35586 0.00000 0.00000 -4.35586 0.00000 0.00000 0.00000 -1.26853 0.00000 0.00000 -1.26853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54892 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80905E+00 :EFG004: EFG = -2.67073 *10**21 V / m**2 V20 TOT/SRF= -2.31292 0.15022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33537 0.00000 0.00000 1.33537 0.00000 0.00000 0.00000 1.33537 0.00000 0.00000 1.33537 0.00000 0.00000 0.00000 -2.67073 0.00000 0.00000 -2.67073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 497.274 0.000 0.000 -497.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.998 0.000 0.000 2.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1211471E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1211471E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135321E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6246249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6246249E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7968043E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7968043E-04 :DEN : DENSITY INTEGRALS = -14772.948568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48997 -0.48997 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46515 -1.46515 :VZERO:v0,v0c,v0x -1.44347 -0.48997 -0.95350 v5,v5c,v5x -1.44347 -0.48997 -0.95350 :VZERY:v0,v0c,v0x -2.44776 -1.46515 -0.98261 v5,v5c,v5x -2.44776 -1.46515 -0.98261 :VZERX:v0,v0c,v0x -0.81236 0.00000 -0.81236 v5,v5c,v5x -0.81236 0.00000 -0.81236 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6400 E(BOTTOM)= -2.340 E(TOP)= -0.940 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4675743 -4.4675685 -4.3964327 -1.6283204 -1.6167242 :EIG00006: -0.7253223 -0.6072554 -0.6013803 -0.5758462 -0.4179650 :EIG00011: -0.4058583 -0.4042644 -0.3967394 -0.3714291 -0.3229852 :EIG00016: 0.3022412 0.3185404 0.3567676 0.4154343 0.4223088 :EIG00021: 0.4414602 0.4893527 0.4896700 0.5002413 0.5182805 :EIG00026: 0.5308112 0.5340207 0.5466720 0.5493063 0.5989936 :EIG00031: 0.6133350 0.6200159 0.8414441 0.8959641 0.9141289 :EIG00036: 0.9492344 0.9516164 0.9528795 0.9631989 0.9649834 :EIG00041: 0.9669339 0.9710159 0.9714886 0.9784767 0.9805995 :EIG00046: 0.9897508 0.9906284 0.9991369 1.0252916 1.0645702 :EIG00051: 1.1047825 1.1107249 1.1148429 1.1157478 1.1762522 :EIG00056: 1.2255749 1.2516944 1.3255400 1.5900139 1.6319414 :EIG00061: 1.6940127 1.7233332 1.8332023 1.8509548 1.8860726 :EIG00066: 1.9007911 1.9994063 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445769 0.492844 2.00000000 :BAN00023: 23 0.448380 0.498755 2.00000000 :BAN00024: 24 0.470713 0.514939 2.00000000 :BAN00025: 25 0.481273 0.559149 2.00000000 :BAN00026: 26 0.496344 0.560014 2.00000000 :BAN00027: 27 0.520425 0.588074 2.00000000 :BAN00028: 28 0.539614 0.611411 2.00000000 :BAN00029: 29 0.549306 0.630479 2.00000000 :BAN00030: 30 0.560796 0.632929 2.00000000 :BAN00031: 31 0.570551 0.677050 2.00000000 :BAN00032: 32 0.612841 0.862855 0.99998883 :BAN00033: 33 0.776690 0.933284 0.00000000 :BAN00034: 34 0.876731 0.937813 0.00000000 :BAN00035: 35 0.908721 0.940830 0.00000000 :BAN00036: 36 0.938478 0.956026 0.00000000 :BAN00037: 37 0.939734 0.959706 0.00000000 Energy to separate low and high energystates: 0.09769 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21142 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.75062 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.039963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2010 6.1764 8.6359 0.0217 2.0269 4.1495 0.0000 1.8484 1.8581 1.2593 3.6701 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6589 6.0035 -4.4234 0.0475 -0.5774 0.0037 -0.5838 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.3324 0.1729 0.4713 8.5884 0.4762 0.0179 0.5009 :VZZ001: EFG INSIDE SPHERE 1 = -13.741966 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0310 0.3204 0.1417 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1227 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6098 4.7588 -0.4190 0.0122 -0.5451 0.0037 -0.5251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4885 0.2722 0.4891 0.3082 0.4763 0.1379 0.4884 :VZZ002: EFG INSIDE SPHERE 2 = -17.553830 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6296 3.7643 0.0190 0.0044 1.2032 1.2994 1.2617 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5956 -0.6224 0.0340 -0.5157 0.0029 -0.8921 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5342 3.7303 0.4796 0.0161 0.5083 0.0039 0.4371 VXX VYY VZZ UP TO R :VZZ003: 4.77973 -3.93929 -0.84044 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305466 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6598 0.0061 0.0009 1.2559 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5368 0.0404 -0.4516 0.0029 -0.5180 0.0005 -0.5532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.5112 3.6195 0.4760 0.0032 0.5165 0.0004 0.4980 :VZZ004: EFG INSIDE SPHERE 4 = -2.915001 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002827 :SUM : SUM OF EIGENVALUES = -27.147855237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.880669412 = 78.7709935302 sum_i Sigma_oo(i)*n(i)/2= 354.310131096 *n/2= 355.531169032 :EORB -0.268306796795 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524526016 Ry :2S 001: 2S -77.225392979 Ry :2PP001: 2P* -67.541628316 Ry :2P 001: 2P -66.035456322 Ry :3S 001: 3S -7.576837500 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 473.831 0.000 0.000 473.831 :1S 002: 1S -2844.582536017 Ry :2S 002: 2S -451.568183398 Ry :2PP002: 2P* -425.782281787 Ry :2P 002: 2P -395.417008743 Ry :3S 002: 3S -95.573608815 Ry :3PP002: 3P* -84.707621649 Ry :3P 002: 3P -78.789143165 Ry :3DD002: 3D* -59.767319920 Ry :3D 002: 3D -58.501165682 Ry :4S 002: 4S -18.278258716 Ry :4PP002: 4P* -14.281307306 Ry :4P 002: 4P -13.023376428 Ry :4DD002: 4D* -6.474586588 Ry :4D 002: 4D -6.256412028 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.445611646 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.165 0.000 0.000 -2.165 :1S 004: 1S -36.423556474 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.111283 0.000000 22630.614205 22637.725487 :RTO002: 2 491.573214 0.000000 537553.494690 538045.067904 :RTO003: 3 14.968549 0.000000 304.061549 319.030098 :RTO004: 4 15.190407 0.000000 304.078709 319.269116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7448425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0370619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3819702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4187877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3054656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99435 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7496445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4181130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005349 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005710 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001571 :DIS : CHARGE DISTANCE ( 0.0042292 for atom 1 spin 1) 0.0009650 :BIG check (qbig,qrms,qtot) 0.141D-02 0.117D-02 0.965D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55511 DISTAN 0.0003762 :CHARG: CLM CHARGE TOTAL 5.20013 DISTAN 0.0012707 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 2.1972 Expected 0.5874 Next 0.2067 All 2.8436 :INFO : Bounds 0.851D-01 0.200D+00 0.484D+00 0.851D-01 :DIRM : MEMORY 8/8 RESCALE 3.848 RED 2.197 PRED 0.587 NEXT 0.207 :INFO : DMIXM and Projections 0.851D-01 0.207D+00 :DIRP : |BROYD|= 0.227D-02 |PRATT|= 0.444D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.752D-02 |PRATT|= 0.456D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7493391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0412403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4179406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3053135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.677599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.443 0.000 0.000 -23.443 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.833 0.000 0.000 0.833 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.443 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.833 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.443000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.833000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40237E+00 :EFG001: EFG = -13.95078 *10**21 V / m**2 V20 TOT/SRF= -12.08173 -0.17435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.97539 0.00000 0.00000 6.97539 0.00000 0.00000 0.00000 6.97539 0.00000 0.00000 6.97539 0.00000 0.00000 0.00000 -13.95078 0.00000 0.00000 -13.95078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16886E+00 :EFG002: EFG = -17.57798 *10**21 V / m**2 V20 TOT/SRF= -15.22298 -0.05608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78899 0.00000 0.00000 8.78899 0.00000 0.00000 0.00000 8.78899 0.00000 0.00000 8.78899 0.00000 0.00000 0.00000 -17.57798 0.00000 0.00000 -17.57798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70302E+00 :EFG003: EFG = 5.62747 *10**21 V / m**2 V20 TOT/SRF= -1.09952 -0.29853 V22 TOT/SRF= 4.99266 0.53387 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.62747 0.00000 0.00000 5.62747 0.00000 0.00000 0.00000 -4.35786 0.00000 0.00000 -4.35786 0.00000 0.00000 0.00000 -1.26961 0.00000 0.00000 -1.26961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54878 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80900E+00 :EFG004: EFG = -2.67285 *10**21 V / m**2 V20 TOT/SRF= -2.31476 0.15016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33643 0.00000 0.00000 1.33643 0.00000 0.00000 0.00000 1.33643 0.00000 0.00000 1.33643 0.00000 0.00000 0.00000 -2.67285 0.00000 0.00000 -2.67285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.522 0.000 0.000 -507.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 4.336 0.000 0.000 4.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1212020E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1212020E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6246797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6246797E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970622E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970622E-04 :DEN : DENSITY INTEGRALS = -14772.958054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49009 -0.49009 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46508 -1.46508 :VZERO:v0,v0c,v0x -1.44355 -0.49009 -0.95346 v5,v5c,v5x -1.44355 -0.49009 -0.95346 :VZERY:v0,v0c,v0x -2.44769 -1.46508 -0.98261 v5,v5c,v5x -2.44769 -1.46508 -0.98261 :VZERX:v0,v0c,v0x -0.81235 0.00000 -0.81235 v5,v5c,v5x -0.81235 0.00000 -0.81235 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4678330 -4.4678271 -4.3962984 -1.6282446 -1.6166455 :EIG00006: -0.7254254 -0.6072788 -0.6015231 -0.5758681 -0.4179033 :EIG00011: -0.4057994 -0.4042050 -0.3966812 -0.3713833 -0.3229673 :EIG00016: 0.3021274 0.3184007 0.3567175 0.4154383 0.4222369 :EIG00021: 0.4412777 0.4893370 0.4895621 0.5001767 0.5182309 :EIG00026: 0.5307864 0.5339936 0.5465225 0.5492369 0.5989670 :EIG00031: 0.6131259 0.6200283 0.8414471 0.8959921 0.9142401 :EIG00036: 0.9493462 0.9517257 0.9529966 0.9633299 0.9651062 :EIG00041: 0.9670674 0.9711528 0.9716240 0.9786009 0.9806906 :EIG00046: 0.9898752 0.9907492 0.9991794 1.0253806 1.0645851 :EIG00051: 1.1048011 1.1107427 1.1148626 1.1157406 1.1762809 :EIG00056: 1.2255746 1.2516922 1.3255369 1.5900508 1.6319421 :EIG00061: 1.6940103 1.7233010 1.8331936 1.8509374 1.8860866 :EIG00066: 1.9008060 1.9993713 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445760 0.492829 2.00000000 :BAN00023: 23 0.448352 0.498617 2.00000000 :BAN00024: 24 0.470644 0.514868 2.00000000 :BAN00025: 25 0.481202 0.559129 2.00000000 :BAN00026: 26 0.496302 0.559992 2.00000000 :BAN00027: 27 0.520386 0.587949 2.00000000 :BAN00028: 28 0.539527 0.611212 2.00000000 :BAN00029: 29 0.549237 0.630426 2.00000000 :BAN00030: 30 0.560762 0.632876 2.00000000 :BAN00031: 31 0.570467 0.677043 2.00000000 :BAN00032: 32 0.612845 0.862595 1.00000000 :BAN00033: 33 0.776679 0.933379 0.00000000 :BAN00034: 34 0.876745 0.937929 0.00000000 :BAN00035: 35 0.908753 0.940950 0.00000000 :BAN00036: 36 0.938600 0.956155 0.00000000 :BAN00037: 37 0.939850 0.959830 0.00000000 Energy to separate low and high energystates: 0.09759 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21126 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2022 6.1764 8.6387 0.0217 2.0268 4.1495 0.0000 1.8478 1.8569 1.2669 3.6671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6590 6.0035 -4.4235 0.0475 -0.5775 0.0037 -0.5840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1717 0.3320 0.1729 0.4110 8.5913 0.5369 0.0180 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = -13.422048 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.385405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3207 0.1421 1.6888 3.3421 0.0000 0.0939 0.0597 0.0444 0.1227 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6097 4.7587 -0.4189 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4584 0.2722 0.4628 0.3084 0.4630 0.1384 0.4764 :VZZ002: EFG INSIDE SPHERE 2 = -17.555706 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.413092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6301 3.7579 0.0192 0.0044 1.1963 1.2997 1.2619 0.0027 0.0052 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5956 -0.6226 0.0341 -0.5156 0.0029 -0.8920 0.0005 -1.7436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0345 0.5316 3.7239 0.4308 0.0163 0.5429 0.0039 0.4802 VXX VYY VZZ UP TO R :VZZ003: 5.18856 -4.15120 -1.03736 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.306139 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6605 0.0061 0.0009 1.2565 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5368 0.0404 -0.4516 0.0029 -0.5180 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0147 0.4853 3.6201 0.4724 0.0032 0.5043 0.0004 0.5003 :VZZ004: EFG INSIDE SPHERE 4 = -2.947301 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 62.999892 :SUM : SUM OF EIGENVALUES = -27.160255741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.951282476 = 78.7755819166 sum_i Sigma_oo(i)*n(i)/2= 354.371286948 *n/2= 355.646865236 :EORB -0.271620346787 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524880921 Ry :2S 001: 2S -77.225737566 Ry :2PP001: 2P* -67.541978026 Ry :2P 001: 2P -66.035805438 Ry :3S 001: 3S -7.576973772 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 482.837 0.000 0.000 482.837 :1S 002: 1S -2844.582354340 Ry :2S 002: 2S -451.567994343 Ry :2PP002: 2P* -425.782094503 Ry :2P 002: 2P -395.416820851 Ry :3S 002: 3S -95.573408690 Ry :3PP002: 3P* -84.707421911 Ry :3P 002: 3P -78.788943351 Ry :3DD002: 3D* -59.767120945 Ry :3D 002: 3D -58.500966604 Ry :4S 002: 4S -18.278081771 Ry :4PP002: 4P* -14.281132637 Ry :4P 002: 4P -13.023204459 Ry :4DD002: 4D* -6.474421420 Ry :4D 002: 4D -6.256247873 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.445869621 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.621 0.000 0.000 -2.621 :1S 004: 1S -36.423525335 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.154344 0.000000 22630.618807 22637.773151 :RTO002: 2 491.563983 0.000000 537553.491804 538045.055787 :RTO003: 3 14.976387 0.000000 304.061601 319.037987 :RTO004: 4 15.190943 0.000000 304.078619 319.269562 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7466597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3826262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4130915 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3061385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99142 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7493391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0412403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4179406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3053135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0043191 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007115 :DIS : CHARGE DISTANCE ( 0.0043191 for atom 3 spin 1) 0.0021735 :BIG check (qbig,qrms,qtot) 0.144D-02 0.192D-02 0.217D-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 30.55394 DISTAN 0.0010310 :CHARG: CLM CHARGE TOTAL 5.20015 DISTAN 0.0014316 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 2.0953 Expected 0.2067 Next 0.1477 All 1.1524 :INFO : Bounds 0.739D-01 0.200D+00 0.677D+00 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 2.095 PRED 0.207 NEXT 0.148 :INFO : DMIXM and Projections 0.739D-01 0.148D+00 :DIRP : |BROYD|= 0.745D-02 |PRATT|= 0.105D-02 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.238D-01 |PRATT|= 0.456D-02 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7496993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0424764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170967 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.690487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 24.685 0.000 0.000 -24.685 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.715 0.000 0.000 1.715 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 -24.685 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.715 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 -24.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.715000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40258E+00 :EFG001: EFG = -13.70734 *10**21 V / m**2 V20 TOT/SRF= -11.87090 -0.17415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.85367 0.00000 0.00000 6.85367 0.00000 0.00000 0.00000 6.85367 0.00000 0.00000 6.85367 0.00000 0.00000 0.00000 -13.70734 0.00000 0.00000 -13.70734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16888E+00 :EFG002: EFG = -17.54500 *10**21 V / m**2 V20 TOT/SRF= -15.19442 -0.05596 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77250 0.00000 0.00000 8.77250 0.00000 0.00000 0.00000 8.77250 0.00000 0.00000 8.77250 0.00000 0.00000 0.00000 -17.54500 0.00000 0.00000 -17.54500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70266E+00 :EFG003: EFG = 5.78014 *10**21 V / m**2 V20 TOT/SRF= -1.17025 -0.29864 V22 TOT/SRF= 5.10449 0.53355 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.78014 0.00000 0.00000 5.78014 0.00000 0.00000 0.00000 -4.42885 0.00000 0.00000 -4.42885 0.00000 0.00000 0.00000 -1.35129 0.00000 0.00000 -1.35129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53244 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80908E+00 :EFG004: EFG = -2.65334 *10**21 V / m**2 V20 TOT/SRF= -2.29786 0.15029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32667 0.00000 0.00000 1.32667 0.00000 0.00000 0.00000 1.32667 0.00000 0.00000 1.32667 0.00000 0.00000 0.00000 -2.65334 0.00000 0.00000 -2.65334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 499.097 0.000 0.000 -499.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.673 0.000 0.000 3.673 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206726E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1206726E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131745E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6271735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6271735E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963462E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963462E-04 :DEN : DENSITY INTEGRALS = -14772.965767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49026 -0.49026 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46513 -1.46513 :VZERO:v0,v0c,v0x -1.44374 -0.49026 -0.95347 v5,v5c,v5x -1.44374 -0.49026 -0.95347 :VZERY:v0,v0c,v0x -2.44774 -1.46513 -0.98261 v5,v5c,v5x -2.44774 -1.46513 -0.98261 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4668639 -4.4668581 -4.3963305 -1.6282198 -1.6166187 :EIG00006: -0.7258394 -0.6072565 -0.6020685 -0.5757868 -0.4178711 :EIG00011: -0.4057725 -0.4041977 -0.3966686 -0.3713741 -0.3230128 :EIG00016: 0.3017383 0.3180769 0.3565063 0.4154769 0.4219461 :EIG00021: 0.4416325 0.4894791 0.4895193 0.5002177 0.5184082 :EIG00026: 0.5310145 0.5342270 0.5464436 0.5494874 0.5989088 :EIG00031: 0.6133154 0.6200859 0.8414764 0.8960084 0.9142193 :EIG00036: 0.9493858 0.9517713 0.9530414 0.9633511 0.9651417 :EIG00041: 0.9670956 0.9711817 0.9716517 0.9786304 0.9807205 :EIG00046: 0.9898940 0.9907814 0.9992161 1.0253378 1.0645920 :EIG00051: 1.1047888 1.1107183 1.1148314 1.1156446 1.1762902 :EIG00056: 1.2255167 1.2515844 1.3255560 1.5899590 1.6318789 :EIG00061: 1.6939628 1.7233382 1.8330513 1.8508389 1.8860871 :EIG00066: 1.9007991 1.9993338 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445890 0.492998 2.00000000 :BAN00023: 23 0.448426 0.498501 2.00000000 :BAN00024: 24 0.470367 0.514674 2.00000000 :BAN00025: 25 0.481017 0.559215 2.00000000 :BAN00026: 26 0.496369 0.560066 2.00000000 :BAN00027: 27 0.520455 0.587392 2.00000000 :BAN00028: 28 0.539820 0.611640 2.00000000 :BAN00029: 29 0.549487 0.630488 2.00000000 :BAN00030: 30 0.560773 0.632927 2.00000000 :BAN00031: 31 0.570255 0.677141 2.00000000 :BAN00032: 32 0.612873 0.862759 1.00000057 :BAN00033: 33 0.776723 0.933417 0.00000000 :BAN00034: 34 0.876756 0.937968 0.00000000 :BAN00035: 35 0.908769 0.940979 0.00000000 :BAN00036: 36 0.938627 0.956182 0.00000000 :BAN00037: 37 0.939891 0.959836 0.00000000 Energy to separate low and high energystates: 0.09725 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21153 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77726 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.040459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2010 6.1759 8.6369 0.0216 2.0268 4.1491 0.0000 1.8463 1.8551 1.2678 3.6677 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6595 6.0034 -4.4229 0.0474 -0.5780 0.0037 -0.5843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.3285 0.1725 0.4670 8.5895 0.5403 0.0179 0.4794 :VZZ001: EFG INSIDE SPHERE 1 = -13.454859 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.385280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3208 0.1419 1.6888 3.3421 0.0000 0.0939 0.0598 0.0445 0.1226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6097 4.7586 -0.4189 0.0122 -0.5453 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4539 0.2722 0.4546 0.3086 0.4504 0.1382 0.4694 :VZZ002: EFG INSIDE SPHERE 2 = -17.511050 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6299 3.7621 0.0191 0.0044 1.2000 1.2998 1.2624 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5958 -0.6231 0.0341 -0.5156 0.0029 -0.8921 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.5284 3.7280 0.4561 0.0162 0.5503 0.0039 0.5023 VXX VYY VZZ UP TO R :VZZ003: 4.97876 -4.02851 -0.95025 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6594 0.0061 0.0009 1.2556 2.4038 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4516 0.0029 -0.5180 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4975 3.6191 0.4527 0.0032 0.4926 0.0004 0.4762 :VZZ004: EFG INSIDE SPHERE 4 = -2.903583 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000818 :SUM : SUM OF EIGENVALUES = -27.152952860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 352.289167405 = 78.8082795457 sum_i Sigma_oo(i)*n(i)/2= 354.680984269 *n/2= 355.967099094 :EORB -0.270323016825 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524069417 Ry :2S 001: 2S -77.225000622 Ry :2PP001: 2P* -67.541230230 Ry :2P 001: 2P -66.035058790 Ry :3S 001: 3S -7.576323806 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 475.382 0.000 0.000 475.382 :1S 002: 1S -2844.582430078 Ry :2S 002: 2S -451.568042620 Ry :2PP002: 2P* -425.782148234 Ry :2P 002: 2P -395.416872621 Ry :3S 002: 3S -95.573413114 Ry :3PP002: 3P* -84.707428519 Ry :3P 002: 3P -78.788947809 Ry :3DD002: 3D* -59.767131102 Ry :3D 002: 3D -58.500975994 Ry :4S 002: 4S -18.278051670 Ry :4PP002: 4P* -14.281102483 Ry :4P 002: 4P -13.023173700 Ry :4DD002: 4D* -6.474390317 Ry :4D 002: 4D -6.256216609 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446870615 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.651 0.000 0.000 -2.651 :1S 004: 1S -36.423376610 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.108545 0.000000 22630.614770 22637.723315 :RTO002: 2 491.555714 0.000000 537553.501009 538045.056722 :RTO003: 3 14.974560 0.000000 304.061494 319.036054 :RTO004: 4 15.190425 0.000000 304.078475 319.268900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7455857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0375570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3825006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170289 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99234 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7496993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0424764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170967 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001475 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002575 :DIS : CHARGE DISTANCE ( 0.0044538 for atom 1 spin 1) 0.0009538 :BIG check (qbig,qrms,qtot) 0.148D-02 0.123D-02 0.954D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55285 DISTAN 0.0003997 :CHARG: CLM CHARGE TOTAL 5.20011 DISTAN 0.0012144 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.6595 Expected 0.1477 Next 0.1176 All 0.8276 :INFO : Bounds 0.892D-01 0.200D+00 0.850D+00 0.892D-01 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 0.659 PRED 0.148 NEXT 0.118 :INFO : DMIXM and Projections 0.892D-01 0.118D+00 :DIRP : |BROYD|= 0.523D-02 |PRATT|= 0.528D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.189D-01 |PRATT|= 0.457D-02 ANGLE= 94.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7504830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0434709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4161978 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.684418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.715 0.000 0.000 -23.715 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.022 0.000 0.000 1.022 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.715 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.022 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.022000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40266E+00 :EFG001: EFG = -13.49660 *10**21 V / m**2 V20 TOT/SRF= -11.68840 -0.17411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.74830 0.00000 0.00000 6.74830 0.00000 0.00000 0.00000 6.74830 0.00000 0.00000 6.74830 0.00000 0.00000 0.00000 -13.49660 0.00000 0.00000 -13.49660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16897E+00 :EFG002: EFG = -17.52772 *10**21 V / m**2 V20 TOT/SRF= -15.17945 -0.05583 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.76386 0.00000 0.00000 8.76386 0.00000 0.00000 0.00000 8.76386 0.00000 0.00000 8.76386 0.00000 0.00000 0.00000 -17.52772 0.00000 0.00000 -17.52772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70227E+00 :EFG003: EFG = 5.87564 *10**21 V / m**2 V20 TOT/SRF= -1.21580 -0.29882 V22 TOT/SRF= 5.17369 0.53338 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.87564 0.00000 0.00000 5.87564 0.00000 0.00000 0.00000 -4.47175 0.00000 0.00000 -4.47175 0.00000 0.00000 0.00000 -1.40389 0.00000 0.00000 -1.40389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52213 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.64535 *10**21 V / m**2 V20 TOT/SRF= -2.29094 0.15041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32268 0.00000 0.00000 1.32268 0.00000 0.00000 0.00000 1.32268 0.00000 0.00000 1.32268 0.00000 0.00000 0.00000 -2.64535 0.00000 0.00000 -2.64535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 496.193 0.000 0.000 -496.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.382 0.000 0.000 3.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203038E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203038E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6300940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6300940E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7960204E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7960204E-04 :DEN : DENSITY INTEGRALS = -14772.978918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49058 -0.49058 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46523 -1.46523 :VZERO:v0,v0c,v0x -1.44407 -0.49058 -0.95349 v5,v5c,v5x -1.44407 -0.49058 -0.95349 :VZERY:v0,v0c,v0x -2.44788 -1.46523 -0.98265 v5,v5c,v5x -2.44788 -1.46523 -0.98265 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4663143 -4.4663084 -4.3964944 -1.6280929 -1.6164876 :EIG00006: -0.7263304 -0.6072714 -0.6027348 -0.5757493 -0.4177488 :EIG00011: -0.4056557 -0.4041057 -0.3965732 -0.3713006 -0.3230294 :EIG00016: 0.3012577 0.3176303 0.3562230 0.4154480 0.4215518 :EIG00021: 0.4417285 0.4893371 0.4895320 0.5001590 0.5184837 :EIG00026: 0.5311010 0.5342866 0.5461908 0.5496114 0.5987505 :EIG00031: 0.6132552 0.6200142 0.8415729 0.8960903 0.9143203 :EIG00036: 0.9495586 0.9519506 0.9532198 0.9635141 0.9653094 :EIG00041: 0.9672688 0.9713532 0.9718206 0.9787947 0.9808599 :EIG00046: 0.9900518 0.9909455 0.9993276 1.0253864 1.0646506 :EIG00051: 1.1048192 1.1107324 1.1148432 1.1155419 1.1763498 :EIG00056: 1.2254952 1.2515197 1.3255701 1.5898460 1.6318391 :EIG00061: 1.6939453 1.7234306 1.8328935 1.8507340 1.8860855 :EIG00066: 1.9008011 1.9992617 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445919 0.493064 2.00000000 :BAN00023: 23 0.448466 0.498216 2.00000000 :BAN00024: 24 0.470009 0.514371 2.00000000 :BAN00025: 25 0.480754 0.559243 2.00000000 :BAN00026: 26 0.496356 0.560080 2.00000000 :BAN00027: 27 0.520447 0.586709 2.00000000 :BAN00028: 28 0.539970 0.611786 2.00000000 :BAN00029: 29 0.549611 0.630364 2.00000000 :BAN00030: 30 0.560658 0.632794 2.00000000 :BAN00031: 31 0.569972 0.677101 2.00000000 :BAN00032: 32 0.612785 0.862628 1.00000000 :BAN00033: 33 0.776825 0.933580 0.00000000 :BAN00034: 34 0.876824 0.938132 0.00000000 :BAN00035: 35 0.908862 0.941137 0.00000000 :BAN00036: 36 0.938788 0.956344 0.00000000 :BAN00037: 37 0.940059 0.959976 0.00000000 Energy to separate low and high energystates: 0.09682 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21156 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.040564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2006 6.1758 8.6375 0.0216 2.0268 4.1490 0.0000 1.8474 1.8568 1.2642 3.6690 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6602 6.0034 -4.4226 0.0473 -0.5785 0.0037 -0.5848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3323 0.1724 0.4698 8.5902 0.5259 0.0179 0.4842 :VZZ001: EFG INSIDE SPHERE 1 = -13.687756 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383994 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0307 0.3202 0.1413 1.6887 3.3420 0.0000 0.0938 0.0597 0.0444 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7584 -0.4188 0.0122 -0.5454 0.0037 -0.5255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4519 0.2723 0.4685 0.3080 0.4564 0.1376 0.4693 :VZZ002: EFG INSIDE SPHERE 2 = -17.498964 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.419976 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7650 0.0191 0.0044 1.2015 1.3004 1.2631 0.0026 0.0051 0.0049 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.6238 0.0342 -0.5154 0.0029 -0.8921 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5322 3.7308 0.4585 0.0162 0.5273 0.0039 0.4730 VXX VYY VZZ UP TO R :VZZ003: 4.93225 -4.00412 -0.92812 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305226 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2556 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4992 3.6192 0.4590 0.0032 0.5097 0.0004 0.5000 :VZZ004: EFG INSIDE SPHERE 4 = -2.898650 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000977 :SUM : SUM OF EIGENVALUES = -27.155392554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.97454712 = 78.7774609896 sum_i Sigma_oo(i)*n(i)/2= 354.388644634 *n/2= 355.788235092 :EORB -0.280300920445 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524076218 Ry :2S 001: 2S -77.224904803 Ry :2PP001: 2P* -67.541152549 Ry :2P 001: 2P -66.034979155 Ry :3S 001: 3S -7.576007549 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 473.124 0.000 0.000 473.124 :1S 002: 1S -2844.582195958 Ry :2S 002: 2S -451.567805547 Ry :2PP002: 2P* -425.781911575 Ry :2P 002: 2P -395.416635804 Ry :3S 002: 3S -95.573177147 Ry :3PP002: 3P* -84.707192416 Ry :3P 002: 3P -78.788712070 Ry :3DD002: 3D* -59.766894675 Ry :3D 002: 3D -58.500739651 Ry :4S 002: 4S -18.277840847 Ry :4PP002: 4P* -14.280893683 Ry :4P 002: 4P -13.022967386 Ry :4DD002: 4D* -6.474189688 Ry :4D 002: 4D -6.256016860 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448235730 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.636 0.000 0.000 -2.636 :1S 004: 1S -36.423476673 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.096133 0.000000 22630.619058 22637.715191 :RTO002: 2 491.539646 0.000000 537553.496655 538045.036301 :RTO003: 3 14.976869 0.000000 304.061777 319.038646 :RTO004: 4 15.190404 0.000000 304.078558 319.268963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7420059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0376624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4199761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99250 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7504830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0434709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4161978 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0033206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001368 :DIS : CHARGE DISTANCE ( 0.0046456 for atom 1 spin 1) 0.0017543 :BIG check (qbig,qrms,qtot) 0.155D-02 0.177D-02 0.175D-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 30.55388 DISTAN 0.0007939 :CHARG: CLM CHARGE TOTAL 5.20008 DISTAN 0.0015878 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.6816 Expected 0.1176 Next 0.1119 All 1.3194 :INFO : Bounds 0.676D-01 0.200D+00 0.894D+00 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 1.682 PRED 0.118 NEXT 0.112 :INFO : DMIXM and Projections 0.676D-01 0.112D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.816D-03 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.458D-02 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7506792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0433756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3816348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4162147 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.694004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.069 0.000 0.000 -23.069 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.746 0.000 0.000 0.746 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 -23.069 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.746 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 -23.069000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.746000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40261E+00 :EFG001: EFG = -13.46826 *10**21 V / m**2 V20 TOT/SRF= -11.66386 -0.17384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.73413 0.00000 0.00000 6.73413 0.00000 0.00000 0.00000 6.73413 0.00000 0.00000 6.73413 0.00000 0.00000 0.00000 -13.46826 0.00000 0.00000 -13.46826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16897E+00 :EFG002: EFG = -17.53174 *10**21 V / m**2 V20 TOT/SRF= -15.18293 -0.05587 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.76587 0.00000 0.00000 8.76587 0.00000 0.00000 0.00000 8.76587 0.00000 0.00000 8.76587 0.00000 0.00000 0.00000 -17.53174 0.00000 0.00000 -17.53174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70225E+00 :EFG003: EFG = 5.86643 *10**21 V / m**2 V20 TOT/SRF= -1.21164 -0.29873 V22 TOT/SRF= 5.16689 0.53322 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.86643 0.00000 0.00000 5.86643 0.00000 0.00000 0.00000 -4.46735 0.00000 0.00000 -4.46735 0.00000 0.00000 0.00000 -1.39908 0.00000 0.00000 -1.39908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52302 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80922E+00 :EFG004: EFG = -2.64565 *10**21 V / m**2 V20 TOT/SRF= -2.29120 0.15042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32282 0.00000 0.00000 1.32282 0.00000 0.00000 0.00000 1.32282 0.00000 0.00000 1.32282 0.00000 0.00000 0.00000 -2.64565 0.00000 0.00000 -2.64565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 488.923 0.000 0.000 -488.923 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.593 0.000 0.000 2.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203050E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203050E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130300E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6299402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6299402E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958514E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958514E-04 :DEN : DENSITY INTEGRALS = -14772.973535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49060 -0.49060 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46526 -1.46526 :VZERO:v0,v0c,v0x -1.44411 -0.49060 -0.95351 v5,v5c,v5x -1.44411 -0.49060 -0.95351 :VZERY:v0,v0c,v0x -2.44791 -1.46526 -0.98265 v5,v5c,v5x -2.44791 -1.46526 -0.98265 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4663108 -4.4663049 -4.3965891 -1.6281115 -1.6165071 :EIG00006: -0.7263529 -0.6072361 -0.6027665 -0.5757008 -0.4177625 :EIG00011: -0.4056676 -0.4041237 -0.3965887 -0.3713053 -0.3230293 :EIG00016: 0.3012347 0.3176091 0.3562074 0.4154491 0.4215138 :EIG00021: 0.4417235 0.4893366 0.4895463 0.5001754 0.5185142 :EIG00026: 0.5310946 0.5342524 0.5461782 0.5496493 0.5987494 :EIG00031: 0.6132554 0.6199854 0.8415914 0.8960881 0.9142822 :EIG00036: 0.9495311 0.9519264 0.9531902 0.9634745 0.9652751 :EIG00041: 0.9672303 0.9713122 0.9717793 0.9787586 0.9808404 :EIG00046: 0.9900182 0.9909147 0.9993311 1.0253498 1.0646549 :EIG00051: 1.1048145 1.1107259 1.1148366 1.1155223 1.1763484 :EIG00056: 1.2254995 1.2515125 1.3255676 1.5898150 1.6318334 :EIG00061: 1.6939468 1.7234676 1.8328706 1.8507207 1.8860770 :EIG00066: 1.9007918 1.9992405 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445920 0.493071 2.00000000 :BAN00023: 23 0.448510 0.498199 2.00000000 :BAN00024: 24 0.469992 0.514362 2.00000000 :BAN00025: 25 0.480756 0.559288 2.00000000 :BAN00026: 26 0.496382 0.560123 2.00000000 :BAN00027: 27 0.520479 0.586666 2.00000000 :BAN00028: 28 0.540009 0.611781 2.00000000 :BAN00029: 29 0.549649 0.630319 2.00000000 :BAN00030: 30 0.560643 0.632750 2.00000000 :BAN00031: 31 0.569978 0.677084 2.00000000 :BAN00032: 32 0.612767 0.862628 1.00000000 :BAN00033: 33 0.776849 0.933563 0.00000000 :BAN00034: 34 0.876827 0.938100 0.00000000 :BAN00035: 35 0.908861 0.941101 0.00000000 :BAN00036: 36 0.938752 0.956305 0.00000000 :BAN00037: 37 0.940028 0.959938 0.00000000 Energy to separate low and high energystates: 0.09680 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21156 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77656 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.039916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2006 6.1758 8.6368 0.0216 2.0268 4.1490 0.0000 1.8490 1.8548 1.2653 3.6677 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6602 6.0034 -4.4227 0.0473 -0.5785 0.0037 -0.5848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3190 0.1724 0.4622 8.5894 0.5743 0.0179 0.4697 :VZZ001: EFG INSIDE SPHERE 1 = -13.763915 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1412 1.6887 3.3420 0.0000 0.0938 0.0597 0.0443 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7584 -0.4188 0.0122 -0.5454 0.0037 -0.5255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4294 0.2723 0.4414 0.3079 0.4354 0.1375 0.4551 :VZZ002: EFG INSIDE SPHERE 2 = -17.497757 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.420790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7658 0.0191 0.0044 1.2023 1.3004 1.2631 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.6239 0.0342 -0.5154 0.0029 -0.8921 0.0005 -1.7433 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5281 3.7316 0.4394 0.0162 0.5706 0.0039 0.5320 VXX VYY VZZ UP TO R :VZZ003: 4.89342 -3.98399 -0.90943 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305149 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6595 0.0061 0.0009 1.2556 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4643 3.6192 0.4422 0.0032 0.4870 0.0004 0.4762 :VZZ004: EFG INSIDE SPHERE 4 = -2.898677 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000811 :SUM : SUM OF EIGENVALUES = -27.155062389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.878752072 = 78.7683838645 sum_i Sigma_oo(i)*n(i)/2= 354.30145814 *n/2= 355.57712115 :EORB -0.27182513734 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524080351 Ry :2S 001: 2S -77.224893041 Ry :2PP001: 2P* -67.541142144 Ry :2P 001: 2P -66.034968621 Ry :3S 001: 3S -7.576035134 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 466.792 0.000 0.000 466.792 :1S 002: 1S -2844.582239623 Ry :2S 002: 2S -451.567854460 Ry :2PP002: 2P* -425.781959307 Ry :2P 002: 2P -395.416683948 Ry :3S 002: 3S -95.573234472 Ry :3PP002: 3P* -84.707249385 Ry :3P 002: 3P -78.788769280 Ry :3DD002: 3D* -59.766951007 Ry :3D 002: 3D -58.500796097 Ry :4S 002: 4S -18.277893514 Ry :4PP002: 4P* -14.280945595 Ry :4P 002: 4P -13.023018451 Ry :4DD002: 4D* -6.474238494 Ry :4D 002: 4D -6.256065339 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448316801 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.404 0.000 0.000 -2.404 :1S 004: 1S -36.423430143 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.096865 0.000000 22630.618442 22637.715307 :RTO002: 2 491.543160 0.000000 537553.496680 538045.039840 :RTO003: 3 14.977177 0.000000 304.061878 319.039055 :RTO004: 4 15.190288 0.000000 304.078585 319.268873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7414088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0370136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3810176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4207897 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99233 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7506792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0433756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3816348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4162147 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040290 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001097 :DIS : CHARGE DISTANCE ( 0.0050925 for atom 1 spin 1) 0.0020415 :BIG check (qbig,qrms,qtot) 0.170D-02 0.205D-02 0.204D-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 30.55434 DISTAN 0.0008769 :CHARG: CLM CHARGE TOTAL 5.20007 DISTAN 0.0017265 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0959 Expected 0.1119 Next 0.0833 All 1.0879 :INFO : Bounds 0.622D-01 0.200D+00 0.120D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 1.096 PRED 0.112 NEXT 0.083 :INFO : DMIXM and Projections 0.622D-01 0.833D-01 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.853D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.711D-02 |PRATT|= 0.458D-02 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7501801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0434352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4162784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.684718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.131 0.000 0.000 -22.131 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.189 0.000 0.000 0.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.131 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.189 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.189000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40267E+00 :EFG001: EFG = -13.58580 *10**21 V / m**2 V20 TOT/SRF= -11.76565 -0.17456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.79290 0.00000 0.00000 6.79290 0.00000 0.00000 0.00000 6.79290 0.00000 0.00000 6.79290 0.00000 0.00000 0.00000 -13.58580 0.00000 0.00000 -13.58580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16895E+00 :EFG002: EFG = -17.52837 *10**21 V / m**2 V20 TOT/SRF= -15.18002 -0.05580 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.76419 0.00000 0.00000 8.76419 0.00000 0.00000 0.00000 8.76419 0.00000 0.00000 8.76419 0.00000 0.00000 0.00000 -17.52837 0.00000 0.00000 -17.52837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70229E+00 :EFG003: EFG = 5.86718 *10**21 V / m**2 V20 TOT/SRF= -1.21109 -0.29890 V22 TOT/SRF= 5.16796 0.53356 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.86718 0.00000 0.00000 5.86718 0.00000 0.00000 0.00000 -4.46874 0.00000 0.00000 -4.46874 0.00000 0.00000 0.00000 -1.39844 0.00000 0.00000 -1.39844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52330 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80914E+00 :EFG004: EFG = -2.64657 *10**21 V / m**2 V20 TOT/SRF= -2.29200 0.15037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32328 0.00000 0.00000 1.32328 0.00000 0.00000 0.00000 1.32328 0.00000 0.00000 1.32328 0.00000 0.00000 0.00000 -2.64657 0.00000 0.00000 -2.64657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 501.660 0.000 0.000 -501.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 4.080 0.000 0.000 4.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203920E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1203920E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6293873E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6293873E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7962278E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7962278E-04 :DEN : DENSITY INTEGRALS = -14772.982975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49056 -0.49056 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46518 -1.46518 :VZERO:v0,v0c,v0x -1.44403 -0.49056 -0.95347 v5,v5c,v5x -1.44403 -0.49056 -0.95347 :VZERY:v0,v0c,v0x -2.44782 -1.46518 -0.98264 v5,v5c,v5x -2.44782 -1.46518 -0.98264 :VZERX:v0,v0c,v0x -0.81238 0.00000 -0.81238 v5,v5c,v5x -0.81238 0.00000 -0.81238 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4663450 -4.4663391 -4.3962223 -1.6281006 -1.6164951 :EIG00006: -0.7262851 -0.6072691 -0.6026715 -0.5757537 -0.4177574 :EIG00011: -0.4056652 -0.4041096 -0.3965778 -0.3713043 -0.3230245 :EIG00016: 0.3013029 0.3176682 0.3562643 0.4154962 0.4216127 :EIG00021: 0.4417195 0.4893553 0.4895640 0.5001745 0.5184895 :EIG00026: 0.5311637 0.5343773 0.5462183 0.5496024 0.5988079 :EIG00031: 0.6132503 0.6201285 0.8415469 0.8960793 0.9143278 :EIG00036: 0.9495503 0.9519397 0.9532133 0.9635135 0.9653073 :EIG00041: 0.9672670 0.9713544 0.9718222 0.9787934 0.9808532 :EIG00046: 0.9900496 0.9909415 0.9993140 1.0253977 1.0646419 :EIG00051: 1.1048196 1.1107357 1.1148460 1.1155668 1.1763466 :EIG00056: 1.2254923 1.2515217 1.3255749 1.5898988 1.6318477 :EIG00061: 1.6939464 1.7233934 1.8329266 1.8507525 1.8861078 :EIG00066: 1.9008207 1.9992772 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445968 0.493106 2.00000000 :BAN00023: 23 0.448457 0.498243 2.00000000 :BAN00024: 24 0.470056 0.514420 2.00000000 :BAN00025: 25 0.480783 0.559244 2.00000000 :BAN00026: 26 0.496373 0.560083 2.00000000 :BAN00027: 27 0.520460 0.586782 2.00000000 :BAN00028: 28 0.539953 0.611775 2.00000000 :BAN00029: 29 0.549602 0.630467 2.00000000 :BAN00030: 30 0.560729 0.632897 2.00000000 :BAN00031: 31 0.570010 0.677192 2.00000000 :BAN00032: 32 0.612880 0.862627 1.00000696 :BAN00033: 33 0.776796 0.933568 0.00000000 :BAN00034: 34 0.876812 0.938130 0.00000000 :BAN00035: 35 0.908846 0.941136 0.00000000 :BAN00036: 36 0.938787 0.956347 0.00000000 :BAN00037: 37 0.940056 0.959978 0.00000000 Energy to separate low and high energystates: 0.09687 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21158 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.038760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2006 6.1759 8.6356 0.0216 2.0268 4.1490 0.0000 1.8489 1.8555 1.2627 3.6685 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6601 6.0034 -4.4226 0.0473 -0.5785 0.0037 -0.5848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3156 0.1724 0.4569 8.5883 0.5702 0.0179 0.4721 :VZZ001: EFG INSIDE SPHERE 1 = -13.849912 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0307 0.3203 0.1412 1.6887 3.3420 0.0000 0.0938 0.0597 0.0444 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7584 -0.4188 0.0122 -0.5454 0.0037 -0.5255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4466 0.2723 0.4423 0.3081 0.4390 0.1375 0.4520 :VZZ002: EFG INSIDE SPHERE 2 = -17.503299 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.420687 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7658 0.0191 0.0044 1.2024 1.3004 1.2630 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.6238 0.0342 -0.5154 0.0029 -0.8921 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5254 3.7316 0.4536 0.0162 0.5632 0.0039 0.5293 VXX VYY VZZ UP TO R :VZZ003: 4.88532 -3.98129 -0.90403 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305172 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2557 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4680 3.6192 0.4312 0.0032 0.4887 0.0004 0.4770 :VZZ004: EFG INSIDE SPHERE 4 = -2.902277 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000825 :SUM : SUM OF EIGENVALUES = -27.152464475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.862977935 = 78.7671728263 sum_i Sigma_oo(i)*n(i)/2= 354.288308998 *n/2= 355.644334759 :EORB -0.277924624776 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.523854734 Ry :2S 001: 2S -77.224736802 Ry :2PP001: 2P* -67.540975634 Ry :2P 001: 2P -66.034803192 Ry :3S 001: 3S -7.575934562 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 477.869 0.000 0.000 477.869 :1S 002: 1S -2844.582221354 Ry :2S 002: 2S -451.567824349 Ry :2PP002: 2P* -425.781931894 Ry :2P 002: 2P -395.416655594 Ry :3S 002: 3S -95.573183325 Ry :3PP002: 3P* -84.707199186 Ry :3P 002: 3P -78.788718292 Ry :3DD002: 3D* -59.766902502 Ry :3D 002: 3D -58.500747269 Ry :4S 002: 4S -18.277840384 Ry :4PP002: 4P* -14.280893294 Ry :4P 002: 4P -13.022966960 Ry :4DD002: 4D* -6.474189612 Ry :4D 002: 4D -6.256016803 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448079720 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.837 0.000 0.000 -2.837 :1S 004: 1S -36.423406022 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.095325 0.000000 22630.616416 22637.711741 :RTO002: 2 491.539664 0.000000 537553.498883 538045.038547 :RTO003: 3 14.976097 0.000000 304.061719 319.037816 :RTO004: 4 15.190136 0.000000 304.078480 319.268616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7424183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0358575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4206867 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99235 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7501801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0434352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4162784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0038653 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001684 :DIS : CHARGE DISTANCE ( 0.0061277 for atom 1 spin 1) 0.0021449 :BIG check (qbig,qrms,qtot) 0.204D-02 0.220D-02 0.214D-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 30.55324 DISTAN 0.0009304 :CHARG: CLM CHARGE TOTAL 5.20009 DISTAN 0.0019235 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0879 Expected 0.0833 Next 0.1176 All 1.1122 :INFO : Bounds 0.559D-01 0.200D+00 0.850D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.481 RED 1.088 PRED 0.083 NEXT 0.118 :INFO : DMIXM and Projections 0.559D-01 0.118D+00 :DIRP : |BROYD|= 0.382D-02 |PRATT|= 0.839D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.617D-02 |PRATT|= 0.459D-02 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7504388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0432524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4164233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.690531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.791 0.000 0.000 -23.791 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.243 0.000 0.000 1.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.791 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.791000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.243000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40264E+00 :EFG001: EFG = -13.53132 *10**21 V / m**2 V20 TOT/SRF= -11.71846 -0.17395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.76566 0.00000 0.00000 6.76566 0.00000 0.00000 0.00000 6.76566 0.00000 0.00000 6.76566 0.00000 0.00000 0.00000 -13.53132 0.00000 0.00000 -13.53132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16895E+00 :EFG002: EFG = -17.54739 *10**21 V / m**2 V20 TOT/SRF= -15.19649 -0.05590 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77369 0.00000 0.00000 8.77369 0.00000 0.00000 0.00000 8.77369 0.00000 0.00000 8.77369 0.00000 0.00000 0.00000 -17.54739 0.00000 0.00000 -17.54739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70238E+00 :EFG003: EFG = 5.81209 *10**21 V / m**2 V20 TOT/SRF= -1.18759 -0.29865 V22 TOT/SRF= 5.12644 0.53321 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.81209 0.00000 0.00000 5.81209 0.00000 0.00000 0.00000 -4.44078 0.00000 0.00000 -4.44078 0.00000 0.00000 0.00000 -1.37132 0.00000 0.00000 -1.37132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52812 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80920E+00 :EFG004: EFG = -2.65733 *10**21 V / m**2 V20 TOT/SRF= -2.30132 0.15032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32867 0.00000 0.00000 1.32867 0.00000 0.00000 0.00000 1.32867 0.00000 0.00000 1.32867 0.00000 0.00000 0.00000 -2.65733 0.00000 0.00000 -2.65733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 494.427 0.000 0.000 -494.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.094 0.000 0.000 3.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204618E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204618E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3132503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3132503E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6301474E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6301474E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963827E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7963827E-04 :DEN : DENSITY INTEGRALS = -14772.974942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49051 -0.49051 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46525 -1.46525 :VZERO:v0,v0c,v0x -1.44402 -0.49051 -0.95351 v5,v5c,v5x -1.44402 -0.49051 -0.95351 :VZERY:v0,v0c,v0x -2.44791 -1.46525 -0.98266 v5,v5c,v5x -2.44791 -1.46525 -0.98266 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4664368 -4.4664310 -4.3963700 -1.6281299 -1.6165263 :EIG00006: -0.7262298 -0.6072464 -0.6026055 -0.5757294 -0.4177827 :EIG00011: -0.4056862 -0.4041357 -0.3966023 -0.3713159 -0.3230218 :EIG00016: 0.3013674 0.3177323 0.3562812 0.4154863 0.4216165 :EIG00021: 0.4417025 0.4893717 0.4895485 0.5001815 0.5184867 :EIG00026: 0.5311185 0.5343088 0.5462351 0.5496012 0.5988021 :EIG00031: 0.6132640 0.6200712 0.8415713 0.8960749 0.9142872 :EIG00036: 0.9495118 0.9519046 0.9531703 0.9634612 0.9652582 :EIG00041: 0.9672157 0.9712979 0.9717655 0.9787427 0.9808240 :EIG00046: 0.9900069 0.9908970 0.9993148 1.0253554 1.0646491 :EIG00051: 1.1048193 1.1107352 1.1148443 1.1155768 1.1763416 :EIG00056: 1.2255093 1.2515353 1.3255887 1.5898896 1.6318629 :EIG00061: 1.6939654 1.7234445 1.8329458 1.8507767 1.8861077 :EIG00066: 1.9008237 1.9992853 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445944 0.493080 2.00000000 :BAN00023: 23 0.448481 0.498263 2.00000000 :BAN00024: 24 0.470075 0.514441 2.00000000 :BAN00025: 25 0.480806 0.559256 2.00000000 :BAN00026: 26 0.496382 0.560095 2.00000000 :BAN00027: 27 0.520471 0.586817 2.00000000 :BAN00028: 28 0.539953 0.611737 2.00000000 :BAN00029: 29 0.549601 0.630408 2.00000000 :BAN00030: 30 0.560704 0.632839 2.00000000 :BAN00031: 31 0.570038 0.677144 2.00000000 :BAN00032: 32 0.612839 0.862653 1.00000000 :BAN00033: 33 0.776825 0.933543 0.00000000 :BAN00034: 34 0.876815 0.938082 0.00000000 :BAN00035: 35 0.908847 0.941086 0.00000000 :BAN00036: 36 0.938740 0.956294 0.00000000 :BAN00037: 37 0.940009 0.959931 0.00000000 Energy to separate low and high energystates: 0.09694 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21156 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.042411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2006 6.1759 8.6393 0.0216 2.0268 4.1490 0.0000 1.8476 1.8580 1.2619 3.6719 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6600 6.0034 -4.4227 0.0473 -0.5784 0.0037 -0.5847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3346 0.1724 0.4752 8.5920 0.4772 0.0179 0.5007 :VZZ001: EFG INSIDE SPHERE 1 = -13.793337 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3202 0.1412 1.6887 3.3420 0.0000 0.0938 0.0597 0.0443 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7585 -0.4188 0.0122 -0.5454 0.0037 -0.5255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4828 0.2723 0.4913 0.3080 0.4752 0.1375 0.4868 :VZZ002: EFG INSIDE SPHERE 2 = -17.504359 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.420232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6299 3.7654 0.0191 0.0044 1.2020 1.3004 1.2630 0.0026 0.0051 0.0049 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.6237 0.0342 -0.5154 0.0029 -0.8921 0.0005 -1.7433 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5363 3.7312 0.4842 0.0162 0.5086 0.0039 0.4358 VXX VYY VZZ UP TO R :VZZ003: 4.90220 -3.99045 -0.91175 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305203 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2556 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.5223 3.6192 0.4699 0.0032 0.5194 0.0004 0.5018 :VZZ004: EFG INSIDE SPHERE 4 = -2.899446 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002986 :SUM : SUM OF EIGENVALUES = -27.152645855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.838764874 = 78.7647897009 sum_i Sigma_oo(i)*n(i)/2= 354.266438415 *n/2= 355.641903226 :EORB -0.279525537636 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524373034 Ry :2S 001: 2S -77.225066218 Ry :2PP001: 2P* -67.541334177 Ry :2P 001: 2P -66.035158653 Ry :3S 001: 3S -7.576048187 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 471.768 0.000 0.000 471.768 :1S 002: 1S -2844.582182969 Ry :2S 002: 2S -451.567813474 Ry :2PP002: 2P* -425.781915222 Ry :2P 002: 2P -395.416640979 Ry :3S 002: 3S -95.573219042 Ry :3PP002: 3P* -84.707232661 Ry :3P 002: 3P -78.788753875 Ry :3DD002: 3D* -59.766932183 Ry :3D 002: 3D -58.500777735 Ry :4S 002: 4S -18.277902937 Ry :4PP002: 4P* -14.280955395 Ry :4P 002: 4P -13.023029035 Ry :4DD002: 4D* -6.474250243 Ry :4D 002: 4D -6.256077333 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448085301 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.440 0.000 0.000 -2.440 :1S 004: 1S -36.423482351 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.094235 0.000000 22630.622747 22637.716982 :RTO002: 2 491.544668 0.000000 537553.490545 538045.035213 :RTO003: 3 14.975498 0.000000 304.061948 319.037445 :RTO004: 4 15.190204 0.000000 304.078652 319.268856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7419309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0395091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3810994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4202320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99451 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7504388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0432524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4164233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0033825 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000730 :DIS : CHARGE DISTANCE ( 0.0033825 for atom 3 spin 1) 0.0015109 :BIG check (qbig,qrms,qtot) 0.113D-02 0.151D-02 0.151D-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 30.55556 DISTAN 0.0006959 :CHARG: CLM CHARGE TOTAL 5.20008 DISTAN 0.0014127 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7412 Expected 0.1176 Next 0.1935 All 0.7349 :INFO : Bounds 0.761D-01 0.200D+00 0.517D+00 0.761D-01 :DIRM : MEMORY 8/8 RESCALE 4.550 RED 0.741 PRED 0.118 NEXT 0.194 :INFO : DMIXM and Projections 0.761D-01 0.194D+00 :DIRP : |BROYD|= 0.100D-02 |PRATT|= 0.867D-03 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.307D-02 |PRATT|= 0.459D-02 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7505371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4164846 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.691660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.659 0.000 0.000 -22.659 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.654 0.000 0.000 0.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.659 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.654000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40256E+00 :EFG001: EFG = -13.50925 *10**21 V / m**2 V20 TOT/SRF= -11.69935 -0.17372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.75462 0.00000 0.00000 6.75462 0.00000 0.00000 0.00000 6.75462 0.00000 0.00000 6.75462 0.00000 0.00000 0.00000 -13.50925 0.00000 0.00000 -13.50925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16896E+00 :EFG002: EFG = -17.54576 *10**21 V / m**2 V20 TOT/SRF= -15.19507 -0.05593 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77288 0.00000 0.00000 8.77288 0.00000 0.00000 0.00000 8.77288 0.00000 0.00000 8.77288 0.00000 0.00000 0.00000 -17.54576 0.00000 0.00000 -17.54576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70237E+00 :EFG003: EFG = 5.81680 *10**21 V / m**2 V20 TOT/SRF= -1.18937 -0.29863 V22 TOT/SRF= 5.13012 0.53318 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.81680 0.00000 0.00000 5.81680 0.00000 0.00000 0.00000 -4.44344 0.00000 0.00000 -4.44344 0.00000 0.00000 0.00000 -1.37336 0.00000 0.00000 -1.37336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52779 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80922E+00 :EFG004: EFG = -2.65511 *10**21 V / m**2 V20 TOT/SRF= -2.29939 0.15035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32755 0.00000 0.00000 1.32755 0.00000 0.00000 0.00000 1.32755 0.00000 0.00000 1.32755 0.00000 0.00000 0.00000 -2.65511 0.00000 0.00000 -2.65511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.175 0.000 0.000 -489.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.508 0.000 0.000 2.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204331E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204331E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3131899E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6297146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6297146E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7961441E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7961441E-04 :DEN : DENSITY INTEGRALS = -14772.967430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49054 -0.49054 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46525 -1.46525 :VZERO:v0,v0c,v0x -1.44405 -0.49054 -0.95352 v5,v5c,v5x -1.44405 -0.49054 -0.95352 :VZERY:v0,v0c,v0x -2.44791 -1.46525 -0.98265 v5,v5c,v5x -2.44791 -1.46525 -0.98265 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4666209 -4.4666150 -4.3966740 -1.6281347 -1.6165316 :EIG00006: -0.7262235 -0.6072212 -0.6025969 -0.5756980 -0.4177858 :EIG00011: -0.4056882 -0.4041405 -0.3966058 -0.3713139 -0.3230152 :EIG00016: 0.3013593 0.3177152 0.3562758 0.4154391 0.4215935 :EIG00021: 0.4416188 0.4893597 0.4895079 0.5001739 0.5184739 :EIG00026: 0.5310118 0.5341508 0.5462010 0.5495943 0.5987697 :EIG00031: 0.6132034 0.6199396 0.8415860 0.8960768 0.9142687 :EIG00036: 0.9495017 0.9518964 0.9531581 0.9634455 0.9652444 :EIG00041: 0.9671997 0.9712805 0.9717478 0.9787287 0.9808187 :EIG00046: 0.9899934 0.9908869 0.9993189 1.0253438 1.0646511 :EIG00051: 1.1048142 1.1107293 1.1148410 1.1155480 1.1763424 :EIG00056: 1.2255189 1.2515404 1.3255667 1.5898410 1.6318528 :EIG00061: 1.6939630 1.7234685 1.8329162 1.8507540 1.8860778 :EIG00066: 1.9007939 1.9992481 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445878 0.493018 2.00000000 :BAN00023: 23 0.448510 0.498241 2.00000000 :BAN00024: 24 0.470077 0.514427 2.00000000 :BAN00025: 25 0.480821 0.559287 2.00000000 :BAN00026: 26 0.496374 0.560125 2.00000000 :BAN00027: 27 0.520474 0.586830 2.00000000 :BAN00028: 28 0.539943 0.611645 2.00000000 :BAN00029: 29 0.549594 0.630267 2.00000000 :BAN00030: 30 0.560628 0.632702 2.00000000 :BAN00031: 31 0.570042 0.677035 2.00000000 :BAN00032: 32 0.612742 0.862584 1.00000000 :BAN00033: 33 0.776841 0.933538 0.00000000 :BAN00034: 34 0.876819 0.938070 0.00000000 :BAN00035: 35 0.908852 0.941071 0.00000000 :BAN00036: 36 0.938723 0.956274 0.00000000 :BAN00037: 37 0.939997 0.959915 0.00000000 Energy to separate low and high energystates: 0.09691 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21147 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77719 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.040264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2006 6.1759 8.6371 0.0216 2.0268 4.1491 0.0000 1.8476 1.8566 1.2629 3.6700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6600 6.0034 -4.4229 0.0473 -0.5784 0.0037 -0.5846 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3293 0.1725 0.4683 8.5898 0.5524 0.0179 0.4677 :VZZ001: EFG INSIDE SPHERE 1 = -13.770343 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3202 0.1412 1.6887 3.3420 0.0000 0.0938 0.0597 0.0444 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7585 -0.4189 0.0122 -0.5453 0.0037 -0.5254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4414 0.2723 0.4553 0.3080 0.4428 0.1375 0.4589 :VZZ002: EFG INSIDE SPHERE 2 = -17.501810 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.420246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6299 3.7654 0.0191 0.0044 1.2021 1.3003 1.2629 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.6237 0.0342 -0.5154 0.0029 -0.8921 0.0005 -1.7433 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5258 3.7312 0.4430 0.0162 0.5591 0.0039 0.5040 VXX VYY VZZ UP TO R :VZZ003: 4.89505 -3.98660 -0.90845 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305127 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6595 0.0061 0.0009 1.2556 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4945 3.6192 0.4517 0.0032 0.5073 0.0004 0.4993 :VZZ004: EFG INSIDE SPHERE 4 = -2.898643 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000762 :SUM : SUM OF EIGENVALUES = -27.156214755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.851313401 = 78.7660177885 sum_i Sigma_oo(i)*n(i)/2= 354.277309205 *n/2= 355.623618834 :EORB -0.277259359695 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524546985 Ry :2S 001: 2S -77.225280092 Ry :2PP001: 2P* -67.541542488 Ry :2P 001: 2P -66.035367550 Ry :3S 001: 3S -7.576277164 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 467.117 0.000 0.000 467.117 :1S 002: 1S -2844.582219938 Ry :2S 002: 2S -451.567848979 Ry :2PP002: 2P* -425.781950935 Ry :2P 002: 2P -395.416676610 Ry :3S 002: 3S -95.573252156 Ry :3PP002: 3P* -84.707265933 Ry :3P 002: 3P -78.788786923 Ry :3DD002: 3D* -59.766965679 Ry :3D 002: 3D -58.500811168 Ry :4S 002: 4S -18.277927178 Ry :4PP002: 4P* -14.280979167 Ry :4P 002: 4P -13.023052186 Ry :4DD002: 4D* -6.474271978 Ry :4D 002: 4D -6.256098844 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448025145 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.317 0.000 0.000 -2.317 :1S 004: 1S -36.423433034 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.095604 0.000000 22630.622725 22637.718329 :RTO002: 2 491.546817 0.000000 537553.492144 538045.038962 :RTO003: 3 14.975522 0.000000 304.061913 319.037436 :RTO004: 4 15.190100 0.000000 304.078637 319.268737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7418688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0373620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811545 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4202457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99229 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7505371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4164846 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0033345 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000918 :DIS : CHARGE DISTANCE ( 0.0045613 for atom 1 spin 1) 0.0017175 :BIG check (qbig,qrms,qtot) 0.152D-02 0.176D-02 0.172D-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 30.55516 DISTAN 0.0007478 :CHARG: CLM CHARGE TOTAL 5.20008 DISTAN 0.0015895 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.1002 Expected 0.1935 Next 0.1129 All 1.1233 :INFO : Bounds 0.677D-01 0.200D+00 0.886D+00 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 4.686 RED 1.100 PRED 0.194 NEXT 0.113 :INFO : DMIXM and Projections 0.677D-01 0.113D+00 :DIRP : |BROYD|= 0.771D-02 |PRATT|= 0.854D-03 ANGLE= 144.6 DEGREES :DIRB : |BROYD|= 0.166D-01 |PRATT|= 0.459D-02 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7503963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0443182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3818523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4156879 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.690225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.058 0.000 0.000 -22.058 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.191 0.000 0.000 0.191 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 -22.058 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.191 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 -22.058000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.191000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40281E+00 :EFG001: EFG = -13.44276 *10**21 V / m**2 V20 TOT/SRF= -11.64177 -0.17459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.72138 0.00000 0.00000 6.72138 0.00000 0.00000 0.00000 6.72138 0.00000 0.00000 6.72138 0.00000 0.00000 0.00000 -13.44276 0.00000 0.00000 -13.44276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16897E+00 :EFG002: EFG = -17.51346 *10**21 V / m**2 V20 TOT/SRF= -15.16711 -0.05572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.75673 0.00000 0.00000 8.75673 0.00000 0.00000 0.00000 8.75673 0.00000 0.00000 8.75673 0.00000 0.00000 0.00000 -17.51346 0.00000 0.00000 -17.51346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70204E+00 :EFG003: EFG = 5.94461 *10**21 V / m**2 V20 TOT/SRF= -1.24780 -0.29898 V22 TOT/SRF= 5.22419 0.53334 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.94461 0.00000 0.00000 5.94461 0.00000 0.00000 0.00000 -4.50377 0.00000 0.00000 -4.50377 0.00000 0.00000 0.00000 -1.44084 0.00000 0.00000 -1.44084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.51525 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80918E+00 :EFG004: EFG = -2.63862 *10**21 V / m**2 V20 TOT/SRF= -2.28511 0.15042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31931 0.00000 0.00000 1.31931 0.00000 0.00000 0.00000 1.31931 0.00000 0.00000 1.31931 0.00000 0.00000 0.00000 -2.63862 0.00000 0.00000 -2.63862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 497.800 0.000 0.000 -497.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.784 0.000 0.000 3.784 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1201049E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1201049E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3128999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3128999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6315148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6315148E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958644E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958644E-04 :DEN : DENSITY INTEGRALS = -14772.992961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49070 -0.49070 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46521 -1.46521 :VZERO:v0,v0c,v0x -1.44418 -0.49070 -0.95347 v5,v5c,v5x -1.44418 -0.49070 -0.95347 :VZERY:v0,v0c,v0x -2.44786 -1.46521 -0.98265 v5,v5c,v5x -2.44786 -1.46521 -0.98265 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4657612 -4.4657554 -4.3961597 -1.6280517 -1.6164439 :EIG00006: -0.7265926 -0.6072806 -0.6030812 -0.5757297 -0.4177098 :EIG00011: -0.4056211 -0.4040800 -0.3965457 -0.3712827 -0.3230514 :EIG00016: 0.3010148 0.3174176 0.3560965 0.4155172 0.4213871 :EIG00021: 0.4418983 0.4892771 0.4896428 0.5001684 0.5185763 :EIG00026: 0.5313135 0.5345417 0.5461241 0.5497262 0.5987462 :EIG00031: 0.6133260 0.6201801 0.8415828 0.8961055 0.9143570 :EIG00036: 0.9496258 0.9520197 0.9532933 0.9635807 0.9653795 :EIG00041: 0.9673403 0.9714268 0.9718936 0.9788623 0.9809112 :EIG00046: 0.9901137 0.9910118 0.9993610 1.0254005 1.0646578 :EIG00051: 1.1048212 1.1107277 1.1148350 1.1155106 1.1763631 :EIG00056: 1.2254586 1.2514575 1.3255950 1.5898478 1.6318114 :EIG00061: 1.6939210 1.7234261 1.8328352 1.8506904 1.8861133 :EIG00066: 1.9008253 1.9992477 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.446047 0.493206 2.00000000 :BAN00023: 23 0.448479 0.498109 2.00000000 :BAN00024: 24 0.469842 0.514250 2.00000000 :BAN00025: 25 0.480624 0.559264 2.00000000 :BAN00026: 26 0.496392 0.560095 2.00000000 :BAN00027: 27 0.520476 0.586356 2.00000000 :BAN00028: 28 0.540099 0.612004 2.00000000 :BAN00029: 29 0.549726 0.630506 2.00000000 :BAN00030: 30 0.560726 0.632926 2.00000000 :BAN00031: 31 0.569865 0.677257 2.00000000 :BAN00032: 32 0.612902 0.862671 1.00000000 :BAN00033: 33 0.776835 0.933638 0.00000000 :BAN00034: 34 0.876830 0.938201 0.00000000 :BAN00035: 35 0.908878 0.941203 0.00000000 :BAN00036: 36 0.938855 0.956417 0.00000000 :BAN00037: 37 0.940129 0.960033 0.00000000 Energy to separate low and high energystates: 0.09663 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21172 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77624 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.039263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2005 6.1758 8.6364 0.0216 2.0268 4.1489 0.0000 1.8487 1.8559 1.2619 3.6698 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6605 6.0034 -4.4222 0.0473 -0.5788 0.0037 -0.5850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1701 0.3245 0.1723 0.4564 8.5891 0.5762 0.0179 0.4734 :VZZ001: EFG INSIDE SPHERE 1 = -13.934280 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0307 0.3200 0.1410 1.6887 3.3420 0.0000 0.0938 0.0597 0.0442 0.1223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8445 -1.6095 4.7583 -0.4188 0.0122 -0.5455 0.0037 -0.5256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4436 0.2724 0.4433 0.3077 0.4328 0.1373 0.4512 :VZZ002: EFG INSIDE SPHERE 2 = -17.495837 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.421988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6301 3.7670 0.0191 0.0044 1.2028 1.3007 1.2634 0.0026 0.0051 0.0049 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5962 -0.6242 0.0342 -0.5153 0.0029 -0.8921 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5290 3.7328 0.4485 0.0162 0.5639 0.0039 0.5347 VXX VYY VZZ UP TO R :VZZ003: 4.88247 -3.97713 -0.90533 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305171 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2556 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4787 3.6192 0.4321 0.0032 0.4864 0.0004 0.4770 :VZZ004: EFG INSIDE SPHERE 4 = -2.899389 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000718 :SUM : SUM OF EIGENVALUES = -27.152119115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.815307775 = 78.7623174387 sum_i Sigma_oo(i)*n(i)/2= 354.243052456 *n/2= 355.659422988 :EORB -0.282537281639 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.523594110 Ry :2S 001: 2S -77.224423314 Ry :2PP001: 2P* -67.540671346 Ry :2P 001: 2P -66.034497912 Ry :3S 001: 3S -7.575517664 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 474.570 0.000 0.000 474.570 :1S 002: 1S -2844.582140549 Ry :2S 002: 2S -451.567735403 Ry :2PP002: 2P* -425.781844502 Ry :2P 002: 2P -395.416567641 Ry :3S 002: 3S -95.573084065 Ry :3PP002: 3P* -84.707100393 Ry :3P 002: 3P -78.788619162 Ry :3DD002: 3D* -59.766804430 Ry :3D 002: 3D -58.500649052 Ry :4S 002: 4S -18.277746040 Ry :4PP002: 4P* -14.280800008 Ry :4P 002: 4P -13.022874841 Ry :4DD002: 4D* -6.474100449 Ry :4D 002: 4D -6.255928069 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448881697 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.852 0.000 0.000 -2.852 :1S 004: 1S -36.423416050 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.090733 0.000000 22630.617848 22637.708581 :RTO002: 2 491.530841 0.000000 537553.498836 538045.029677 :RTO003: 3 14.978299 0.000000 304.061784 319.040083 :RTO004: 4 15.190155 0.000000 304.078469 319.268624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7404330 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0363607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3805645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4219878 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99224 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7503963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0443182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3818523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4156879 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009173 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0055265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001770 :DIS : CHARGE DISTANCE ( 0.0062856 for atom 1 spin 1) 0.0027896 :BIG check (qbig,qrms,qtot) 0.210D-02 0.270D-02 0.279D-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 30.55288 DISTAN 0.0012582 :CHARG: CLM CHARGE TOTAL 5.20007 DISTAN 0.0022735 :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.5615 Expected 0.1129 Next 0.0759 All 1.4407 :INFO : Bounds 0.470D-01 0.200D+00 0.132D+01 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 4.906 RED 1.561 PRED 0.113 NEXT 0.076 :INFO : DMIXM and Projections 0.470D-01 0.759D-01 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.104D-02 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.462D-02 |PRATT|= 0.460D-02 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7507927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0438531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4158294 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.695674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.230 0.000 0.000 -23.230 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.932 0.000 0.000 0.932 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 -23.230 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.932 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 -23.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.932000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40268E+00 :EFG001: EFG = -13.41786 *10**21 V / m**2 V20 TOT/SRF= -11.62021 -0.17415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.70893 0.00000 0.00000 6.70893 0.00000 0.00000 0.00000 6.70893 0.00000 0.00000 6.70893 0.00000 0.00000 0.00000 -13.41786 0.00000 0.00000 -13.41786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16900E+00 :EFG002: EFG = -17.51875 *10**21 V / m**2 V20 TOT/SRF= -15.17168 -0.05577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.75937 0.00000 0.00000 8.75937 0.00000 0.00000 0.00000 8.75937 0.00000 0.00000 8.75937 0.00000 0.00000 0.00000 -17.51875 0.00000 0.00000 -17.51875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70210E+00 :EFG003: EFG = 5.91901 *10**21 V / m**2 V20 TOT/SRF= -1.23603 -0.29890 V22 TOT/SRF= 5.20539 0.53333 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.91901 0.00000 0.00000 5.91901 0.00000 0.00000 0.00000 -4.49177 0.00000 0.00000 -4.49177 0.00000 0.00000 0.00000 -1.42724 0.00000 0.00000 -1.42724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.51774 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80920E+00 :EFG004: EFG = -2.63977 *10**21 V / m**2 V20 TOT/SRF= -2.28611 0.15047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31988 0.00000 0.00000 1.31988 0.00000 0.00000 0.00000 1.31988 0.00000 0.00000 1.31988 0.00000 0.00000 0.00000 -2.63977 0.00000 0.00000 -2.63977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 494.269 0.000 0.000 -494.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.253 0.000 0.000 3.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1201505E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1201505E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3129322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3129322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6310529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6310529E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958276E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7958276E-04 :DEN : DENSITY INTEGRALS = -14772.983546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49071 -0.49071 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46527 -1.46527 :VZERO:v0,v0c,v0x -1.44421 -0.49071 -0.95350 v5,v5c,v5x -1.44421 -0.49071 -0.95350 :VZERY:v0,v0c,v0x -2.44792 -1.46527 -0.98266 v5,v5c,v5x -2.44792 -1.46527 -0.98266 :VZERX:v0,v0c,v0x -0.81240 0.00000 -0.81240 v5,v5c,v5x -0.81240 0.00000 -0.81240 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4660815 -4.4660757 -4.3965543 -1.6280474 -1.6164404 :EIG00006: -0.7265339 -0.6072672 -0.6030091 -0.5757209 -0.4177039 :EIG00011: -0.4056132 -0.4040733 -0.3965389 -0.3712726 -0.3230358 :EIG00016: 0.3010573 0.3174436 0.3561091 0.4154427 0.4213905 :EIG00021: 0.4417691 0.4892657 0.4895634 0.5001444 0.5185266 :EIG00026: 0.5311444 0.5343154 0.5460914 0.5496750 0.5986949 :EIG00031: 0.6132350 0.6199932 0.8416080 0.8961201 0.9143526 :EIG00036: 0.9496196 0.9520142 0.9532831 0.9635704 0.9653687 :EIG00041: 0.9673291 0.9714133 0.9718795 0.9788524 0.9809098 :EIG00046: 0.9901064 0.9910036 0.9993693 1.0253998 1.0646719 :EIG00051: 1.1048284 1.1107349 1.1148454 1.1154966 1.1763726 :EIG00056: 1.2254842 1.2514888 1.3255730 1.5897979 1.6318195 :EIG00061: 1.6939353 1.7234649 1.8328244 1.8506863 1.8860839 :EIG00066: 1.9007995 1.9992278 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445938 0.493100 2.00000000 :BAN00023: 23 0.448493 0.498099 2.00000000 :BAN00024: 24 0.469867 0.514251 2.00000000 :BAN00025: 25 0.480654 0.559270 2.00000000 :BAN00026: 26 0.496360 0.560101 2.00000000 :BAN00027: 27 0.520454 0.586430 2.00000000 :BAN00028: 28 0.540043 0.611852 2.00000000 :BAN00029: 29 0.549675 0.630317 2.00000000 :BAN00030: 30 0.560618 0.632744 2.00000000 :BAN00031: 31 0.569872 0.677094 2.00000000 :BAN00032: 32 0.612758 0.862578 1.00000000 :BAN00033: 33 0.776864 0.933638 0.00000000 :BAN00034: 34 0.876849 0.938191 0.00000000 :BAN00035: 35 0.908895 0.941192 0.00000000 :BAN00036: 36 0.938843 0.956401 0.00000000 :BAN00037: 37 0.940119 0.960024 0.00000000 Energy to separate low and high energystates: 0.09664 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21158 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.041996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2005 6.1758 8.6390 0.0216 2.0268 4.1490 0.0000 1.8503 1.8564 1.2617 3.6706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6604 6.0034 -4.4225 0.0473 -0.5787 0.0037 -0.5850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1701 0.2889 0.1724 0.4635 8.5917 0.5161 0.0179 0.4830 :VZZ001: EFG INSIDE SPHERE 1 = -14.023934 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8865 5.0307 0.3198 0.1410 1.6887 3.3420 0.0000 0.0938 0.0597 0.0441 0.1223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7583 -0.4188 0.0122 -0.5455 0.0037 -0.5256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4689 0.2724 0.4608 0.3076 0.4634 0.1373 0.4758 :VZZ002: EFG INSIDE SPHERE 2 = -17.501368 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.421521 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6300 3.7666 0.0191 0.0044 1.2025 1.3007 1.2634 0.0026 0.0051 0.0049 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.6241 0.0342 -0.5153 0.0029 -0.8921 0.0005 -1.7433 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5239 3.7324 0.4634 0.0162 0.5270 0.0039 0.4997 VXX VYY VZZ UP TO R :VZZ003: 4.89312 -3.98296 -0.91016 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305246 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2556 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5178 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.3882 3.6193 0.4668 0.0032 0.4382 0.0004 0.4591 :VZZ004: EFG INSIDE SPHERE 4 = -2.898434 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001587 :SUM : SUM OF EIGENVALUES = -27.155730158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.814576511 = 78.7621531687 sum_i Sigma_oo(i)*n(i)/2= 354.242141528 *n/2= 355.538262188 :EORB -0.273685873311 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.523969591 Ry :2S 001: 2S -77.224793670 Ry :2PP001: 2P* -67.541042634 Ry :2P 001: 2P -66.034869103 Ry :3S 001: 3S -7.575869580 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 471.500 0.000 0.000 471.500 :1S 002: 1S -2844.582136027 Ry :2S 002: 2S -451.567740203 Ry :2PP002: 2P* -425.781847279 Ry :2P 002: 2P -395.416571131 Ry :3S 002: 3S -95.573104545 Ry :3PP002: 3P* -84.707120150 Ry :3P 002: 3P -78.788639540 Ry :3DD002: 3D* -59.766822934 Ry :3D 002: 3D -58.500667802 Ry :4S 002: 4S -18.277769575 Ry :4PP002: 4P* -14.280822972 Ry :4P 002: 4P -13.022897273 Ry :4DD002: 4D* -6.474121151 Ry :4D 002: 4D -6.255948546 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.448778364 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.647 0.000 0.000 -2.647 :1S 004: 1S -36.423468018 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.092172 0.000000 22630.619192 22637.711364 :RTO002: 2 491.533883 0.000000 537553.496995 538045.030878 :RTO003: 3 14.977557 0.000000 304.061872 319.039429 :RTO004: 4 15.190358 0.000000 304.078550 319.268908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7396969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0390934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3803935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4215210 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99311 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7507927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0438531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3817766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4158294 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010032 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0050067 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001758 :DIS : CHARGE DISTANCE ( 0.0050067 for atom 3 spin 1) 0.0022980 :BIG check (qbig,qrms,qtot) 0.167D-02 0.217D-02 0.230D-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 30.55398 DISTAN 0.0010954 :CHARG: CLM CHARGE TOTAL 5.20007 DISTAN 0.0018687 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.8466 Expected 0.0759 Next 0.1345 All 0.8244 :INFO : Bounds 0.570D-01 0.200D+00 0.744D+00 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.751 RED 0.847 PRED 0.076 NEXT 0.134 :INFO : DMIXM and Projections 0.570D-01 0.134D+00 :DIRP : |BROYD|= 0.779D-02 |PRATT|= 0.107D-02 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.201D-01 |PRATT|= 0.459D-02 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7511701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0421414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4168128 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.686750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.769 0.000 0.000 -22.769 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.606 0.000 0.000 0.606 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 -22.769 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.606 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 -22.769000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.606000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40234E+00 :EFG001: EFG = -13.45344 *10**21 V / m**2 V20 TOT/SRF= -11.65102 -0.17278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.72672 0.00000 0.00000 6.72672 0.00000 0.00000 0.00000 6.72672 0.00000 0.00000 6.72672 0.00000 0.00000 0.00000 -13.45344 0.00000 0.00000 -13.45344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16900E+00 :EFG002: EFG = -17.54007 *10**21 V / m**2 V20 TOT/SRF= -15.19015 -0.05600 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77004 0.00000 0.00000 8.77004 0.00000 0.00000 0.00000 8.77004 0.00000 0.00000 8.77004 0.00000 0.00000 0.00000 -17.54007 0.00000 0.00000 -17.54007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70252E+00 :EFG003: EFG = 5.80082 *10**21 V / m**2 V20 TOT/SRF= -1.18093 -0.29852 V22 TOT/SRF= 5.11901 0.53329 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.80082 0.00000 0.00000 5.80082 0.00000 0.00000 0.00000 -4.43721 0.00000 0.00000 -4.43721 0.00000 0.00000 0.00000 -1.36362 0.00000 0.00000 -1.36362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52985 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80920E+00 :EFG004: EFG = -2.64617 *10**21 V / m**2 V20 TOT/SRF= -2.29165 0.15051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32309 0.00000 0.00000 1.32309 0.00000 0.00000 0.00000 1.32309 0.00000 0.00000 1.32309 0.00000 0.00000 0.00000 -2.64617 0.00000 0.00000 -2.64617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 484.700 0.000 0.000 -484.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1.740 0.000 0.000 1.740 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204660E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204660E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6281692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6281692E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7957770E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7957770E-04 :DEN : DENSITY INTEGRALS = -14772.953879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49045 -0.49045 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46534 -1.46534 :VZERO:v0,v0c,v0x -1.44400 -0.49045 -0.95356 v5,v5c,v5x -1.44400 -0.49045 -0.95356 :VZERY:v0,v0c,v0x -2.44799 -1.46534 -0.98265 v5,v5c,v5x -2.44799 -1.46534 -0.98265 :VZERX:v0,v0c,v0x -0.81240 0.00000 -0.81240 v5,v5c,v5x -0.81240 0.00000 -0.81240 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4670224 -4.4670165 -4.3973760 -1.6281389 -1.6165372 :EIG00006: -0.7260320 -0.6072411 -0.6023434 -0.5757457 -0.4177873 :EIG00011: -0.4056875 -0.4041330 -0.3966014 -0.3713150 -0.3229991 :EIG00016: 0.3015204 0.3178606 0.3563406 0.4152798 0.4216934 :EIG00021: 0.4415051 0.4893386 0.4894044 0.5001399 0.5183668 :EIG00026: 0.5307189 0.5337896 0.5462558 0.5494886 0.5986793 :EIG00031: 0.6131726 0.6196191 0.8416000 0.8960898 0.9142492 :EIG00036: 0.9494682 0.9518611 0.9531179 0.9634124 0.9652066 :EIG00041: 0.9671610 0.9712393 0.9717071 0.9786945 0.9807934 :EIG00046: 0.9899582 0.9908507 0.9993006 1.0253483 1.0646572 :EIG00051: 1.1048178 1.1107359 1.1148540 1.1155359 1.1763413 :EIG00056: 1.2255550 1.2516064 1.3255147 1.5897418 1.6318607 :EIG00061: 1.6939763 1.7234964 1.8329071 1.8507528 1.8860070 :EIG00066: 1.9007292 1.9992489 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445670 0.492808 2.00000000 :BAN00023: 23 0.448484 0.498327 2.00000000 :BAN00024: 24 0.470183 0.514473 2.00000000 :BAN00025: 25 0.480912 0.559242 2.00000000 :BAN00026: 26 0.496297 0.560084 2.00000000 :BAN00027: 27 0.520406 0.587105 2.00000000 :BAN00028: 28 0.539837 0.611518 2.00000000 :BAN00029: 29 0.549489 0.630011 2.00000000 :BAN00030: 30 0.560465 0.632457 2.00000000 :BAN00031: 31 0.570102 0.676755 2.00000000 :BAN00032: 32 0.612493 0.862580 1.00000000 :BAN00033: 33 0.776860 0.933510 0.00000000 :BAN00034: 34 0.876840 0.938033 0.00000000 :BAN00035: 35 0.908863 0.941038 0.00000000 :BAN00036: 36 0.938684 0.956229 0.00000000 :BAN00037: 37 0.939959 0.959886 0.00000000 Energy to separate low and high energystates: 0.09699 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21132 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2007 6.1760 8.6406 0.0216 2.0269 4.1491 0.0000 1.8481 1.8548 1.2641 3.6736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6598 6.0034 -4.4234 0.0474 -0.5782 0.0037 -0.5843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1703 0.3225 0.1725 0.4687 8.5932 0.5249 0.0179 0.4777 :VZZ001: EFG INSIDE SPHERE 1 = -13.914043 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1412 1.6888 3.3421 0.0000 0.0938 0.0597 0.0442 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7585 -0.4188 0.0122 -0.5453 0.0037 -0.5254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4601 0.2723 0.4612 0.3079 0.4579 0.1375 0.4686 :VZZ002: EFG INSIDE SPHERE 2 = -17.513372 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.419446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6299 3.7647 0.0190 0.0044 1.2019 1.3001 1.2627 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5959 -0.6234 0.0341 -0.5154 0.0029 -0.8920 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5238 3.7305 0.4587 0.0162 0.5416 0.0039 0.4950 VXX VYY VZZ UP TO R :VZZ003: 4.89396 -3.98681 -0.90714 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305384 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6598 0.0061 0.0009 1.2557 2.4041 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4514 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4835 3.6194 0.4598 0.0032 0.5010 0.0004 0.4882 :VZZ004: EFG INSIDE SPHERE 4 = -2.898399 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.003007 :SUM : SUM OF EIGENVALUES = -27.159669823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.854650728 = 78.7662946795 sum_i Sigma_oo(i)*n(i)/2= 354.280462445 *n/2= 355.665008227 :EORB -0.280056135268 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524648676 Ry :2S 001: 2S -77.225529966 Ry :2PP001: 2P* -67.541767499 Ry :2P 001: 2P -66.035595222 Ry :3S 001: 3S -7.576786825 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 462.941 0.000 0.000 462.941 :1S 002: 1S -2844.582309172 Ry :2S 002: 2S -451.567938842 Ry :2PP002: 2P* -425.782040422 Ry :2P 002: 2P -395.416766210 Ry :3S 002: 3S -95.573343076 Ry :3PP002: 3P* -84.707356919 Ry :3P 002: 3P -78.788877632 Ry :3DD002: 3D* -59.767056657 Ry :3D 002: 3D -58.500902100 Ry :4S 002: 4S -18.277996810 Ry :4PP002: 4P* -14.281047260 Ry :4P 002: 4P -13.023118364 Ry :4DD002: 4D* -6.474333519 Ry :4D 002: 4D -6.256159677 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.447508125 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.027 0.000 0.000 -2.027 :1S 004: 1S -36.423587984 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.099792 0.000000 22630.617626 22637.717418 :RTO002: 2 491.553235 0.000000 537553.495498 538045.048733 :RTO003: 3 14.974184 0.000000 304.061825 319.036009 :RTO004: 4 15.190520 0.000000 304.078730 319.269249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7416277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0410767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3810828 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4194462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3053843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99453 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7511701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0421414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4168128 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023178 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002632 :DIS : CHARGE DISTANCE ( 0.0023178 for atom 3 spin 1) 0.0010092 :BIG check (qbig,qrms,qtot) 0.773D-03 0.944D-03 0.101D-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 30.55566 DISTAN 0.0006604 :CHARG: CLM CHARGE TOTAL 5.20007 DISTAN 0.0010922 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.5938 Expected 0.1345 Next 0.1775 All 0.5855 :INFO : Bounds 0.974D-01 0.200D+00 0.563D+00 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 4.811 RED 0.594 PRED 0.134 NEXT 0.177 :INFO : DMIXM and Projections 0.974D-01 0.177D+00 :DIRP : |BROYD|= 0.344D-02 |PRATT|= 0.111D-02 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.890D-02 |PRATT|= 0.460D-02 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7503302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4165818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.691927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 21.759 0.000 0.000 -21.759 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.287 0.000 0.000 -0.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -21.759 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -0.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -21.759000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -0.287000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40265E+00 :EFG001: EFG = -13.49969 *10**21 V / m**2 V20 TOT/SRF= -11.69107 -0.17359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.74984 0.00000 0.00000 6.74984 0.00000 0.00000 0.00000 6.74984 0.00000 0.00000 6.74984 0.00000 0.00000 0.00000 -13.49969 0.00000 0.00000 -13.49969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16893E+00 :EFG002: EFG = -17.53793 *10**21 V / m**2 V20 TOT/SRF= -15.18829 -0.05595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.76896 0.00000 0.00000 8.76896 0.00000 0.00000 0.00000 8.76896 0.00000 0.00000 8.76896 0.00000 0.00000 0.00000 -17.53793 0.00000 0.00000 -17.53793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70246E+00 :EFG003: EFG = 5.82979 *10**21 V / m**2 V20 TOT/SRF= -1.19502 -0.29856 V22 TOT/SRF= 5.13985 0.53316 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.82979 0.00000 0.00000 5.82979 0.00000 0.00000 0.00000 -4.44990 0.00000 0.00000 -4.44990 0.00000 0.00000 0.00000 -1.37989 0.00000 0.00000 -1.37989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.52661 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80915E+00 :EFG004: EFG = -2.64817 *10**21 V / m**2 V20 TOT/SRF= -2.29338 0.15035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32408 0.00000 0.00000 1.32408 0.00000 0.00000 0.00000 1.32408 0.00000 0.00000 1.32408 0.00000 0.00000 0.00000 -2.64817 0.00000 0.00000 -2.64817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 489.707 0.000 0.000 -489.707 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.605 0.000 0.000 2.605 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204039E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1204039E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3130763E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6294096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6294096E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7959115E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7959115E-04 :DEN : DENSITY INTEGRALS = -14772.972086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49038 -0.49038 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46523 -1.46523 :VZERO:v0,v0c,v0x -1.44389 -0.49038 -0.95351 v5,v5c,v5x -1.44389 -0.49038 -0.95351 :VZERY:v0,v0c,v0x -2.44786 -1.46523 -0.98263 v5,v5c,v5x -2.44786 -1.46523 -0.98263 :VZERX:v0,v0c,v0x -0.81238 0.00000 -0.81238 v5,v5c,v5x -0.81238 0.00000 -0.81238 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4650 E(BOTTOM)= -4.580 E(TOP)= -4.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4663565 -4.4663506 -4.3965204 -1.6281678 -1.6165651 :EIG00006: -0.7261118 -0.6072657 -0.6024397 -0.5757631 -0.4178202 :EIG00011: -0.4057223 -0.4041658 -0.3966339 -0.3713463 -0.3230317 :EIG00016: 0.3014837 0.3178605 0.3563372 0.4154511 0.4217142 :EIG00021: 0.4417978 0.4894495 0.4895126 0.5002005 0.5184728 :EIG00026: 0.5310786 0.5342786 0.5463519 0.5495947 0.5988077 :EIG00031: 0.6133896 0.6200258 0.8415418 0.8960474 0.9142427 :EIG00036: 0.9494592 0.9518514 0.9531159 0.9634092 0.9652046 :EIG00041: 0.9671603 0.9712412 0.9717099 0.9786895 0.9807787 :EIG00046: 0.9899532 0.9908455 0.9992750 1.0253326 1.0646230 :EIG00051: 1.1047978 1.1107170 1.1148283 1.1155826 1.1763116 :EIG00056: 1.2255030 1.2515427 1.3255740 1.5898663 1.6318522 :EIG00061: 1.6939525 1.7234171 1.8329531 1.8507812 1.8860758 :EIG00066: 1.9007909 1.9993096 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445909 0.493041 2.00000000 :BAN00023: 23 0.448453 0.498381 2.00000000 :BAN00024: 24 0.470154 0.514504 2.00000000 :BAN00025: 25 0.480867 0.559227 2.00000000 :BAN00026: 26 0.496371 0.560070 2.00000000 :BAN00027: 27 0.520457 0.586992 2.00000000 :BAN00028: 28 0.539955 0.611844 2.00000000 :BAN00029: 29 0.549595 0.630427 2.00000000 :BAN00030: 30 0.560708 0.632861 2.00000000 :BAN00031: 31 0.570094 0.677112 2.00000000 :BAN00032: 32 0.612804 0.862814 1.00000000 :BAN00033: 33 0.776795 0.933493 0.00000000 :BAN00034: 34 0.876791 0.938029 0.00000000 :BAN00035: 35 0.908817 0.941036 0.00000000 :BAN00036: 36 0.938686 0.956240 0.00000000 :BAN00037: 37 0.939955 0.959882 0.00000000 Energy to separate low and high energystates: 0.09703 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77650 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.040174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2007 6.1759 8.6370 0.0216 2.0268 4.1491 0.0000 1.8489 1.8553 1.2632 3.6694 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0304 -0.6599 6.0034 -4.4227 0.0473 -0.5783 0.0037 -0.5845 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1702 0.3182 0.1725 0.4574 8.5896 0.5755 0.0179 0.4648 :VZZ001: EFG INSIDE SPHERE 1 = -13.866618 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3202 0.1413 1.6887 3.3420 0.0000 0.0938 0.0597 0.0443 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7585 -0.4189 0.0122 -0.5453 0.0037 -0.5254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4318 0.2723 0.4328 0.3080 0.4371 0.1375 0.4545 :VZZ002: EFG INSIDE SPHERE 2 = -17.510364 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.419972 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6299 3.7651 0.0191 0.0044 1.2021 1.3002 1.2628 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.6235 0.0341 -0.5155 0.0029 -0.8921 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5264 3.7310 0.4364 0.0162 0.5574 0.0039 0.5342 VXX VYY VZZ UP TO R :VZZ003: 4.88570 -3.98299 -0.90271 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305260 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4520 3.6193 0.4467 0.0032 0.4843 0.0004 0.4803 :VZZ004: EFG INSIDE SPHERE 4 = -2.902159 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000818 :SUM : SUM OF EIGENVALUES = -27.152359671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.857365058 = 78.7667193861 sum_i Sigma_oo(i)*n(i)/2= 354.283774354 *n/2= 355.597588675 :EORB -0.274901389518 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.523994946 Ry :2S 001: 2S -77.224827938 Ry :2PP001: 2P* -67.541073000 Ry :2P 001: 2P -66.034899921 Ry :3S 001: 3S -7.576043076 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 467.290 0.000 0.000 467.290 :1S 002: 1S -2844.582309650 Ry :2S 002: 2S -451.567928938 Ry :2PP002: 2P* -425.782032881 Ry :2P 002: 2P -395.416757844 Ry :3S 002: 3S -95.573315266 Ry :3PP002: 3P* -84.707329893 Ry :3P 002: 3P -78.788850009 Ry :3DD002: 3D* -59.767031052 Ry :3D 002: 3D -58.500876235 Ry :4S 002: 4S -18.277973159 Ry :4PP002: 4P* -14.281024803 Ry :4P 002: 4P -13.023097193 Ry :4DD002: 4D* -6.474315947 Ry :4D 002: 4D -6.256142610 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.447688913 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.374 0.000 0.000 -2.374 :1S 004: 1S -36.423492045 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.097363 0.000000 22630.617042 22637.714405 :RTO002: 2 491.548743 0.000000 537553.496319 538045.045062 :RTO003: 3 14.975029 0.000000 304.061722 319.036751 :RTO004: 4 15.190279 0.000000 304.078597 319.268876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7422056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0372719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4199723 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99234 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7503302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4165818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029673 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001275 :DIS : CHARGE DISTANCE ( 0.0047405 for atom 1 spin 1) 0.0016483 :BIG check (qbig,qrms,qtot) 0.158D-02 0.170D-02 0.165D-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 30.55401 DISTAN 0.0007897 :CHARG: CLM CHARGE TOTAL 5.20008 DISTAN 0.0016036 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.3389 Expected 0.1775 Next 0.1076 All 1.4541 :INFO : Bounds 0.670D-01 0.200D+00 0.929D+00 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 4.726 RED 1.339 PRED 0.177 NEXT 0.108 :INFO : DMIXM and Projections 0.670D-01 0.108D+00 :DIRP : |BROYD|= 0.654D-02 |PRATT|= 0.900D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.232D-01 |PRATT|= 0.459D-02 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7517012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0407946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.417 0.000 0.000 -22.417 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.231 0.000 0.000 0.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.417 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.231000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40178E+00 :EFG001: EFG = -13.67630 *10**21 V / m**2 V20 TOT/SRF= -11.84403 -0.17361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.83815 0.00000 0.00000 6.83815 0.00000 0.00000 0.00000 6.83815 0.00000 0.00000 6.83815 0.00000 0.00000 0.00000 -13.67630 0.00000 0.00000 -13.67630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16911E+00 :EFG002: EFG = -17.54527 *10**21 V / m**2 V20 TOT/SRF= -15.19465 -0.05589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77263 0.00000 0.00000 8.77263 0.00000 0.00000 0.00000 8.77263 0.00000 0.00000 8.77263 0.00000 0.00000 0.00000 -17.54527 0.00000 0.00000 -17.54527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70244E+00 :EFG003: EFG = 5.75827 *10**21 V / m**2 V20 TOT/SRF= -1.15812 -0.29911 V22 TOT/SRF= 5.08963 0.53435 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.75827 0.00000 0.00000 5.75827 0.00000 0.00000 0.00000 -4.42099 0.00000 0.00000 -4.42099 0.00000 0.00000 0.00000 -1.33728 0.00000 0.00000 -1.33728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53553 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80929E+00 :EFG004: EFG = -2.65390 *10**21 V / m**2 V20 TOT/SRF= -2.29835 0.15070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.32695 0.00000 0.00000 1.32695 0.00000 0.00000 0.00000 1.32695 0.00000 0.00000 1.32695 0.00000 0.00000 0.00000 -2.65390 0.00000 0.00000 -2.65390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 498.322 0.000 0.000 -498.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.061 0.000 0.000 3.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1207595E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1207595E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3132260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3132260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6250803E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6250803E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7965055E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7965055E-04 :DEN : DENSITY INTEGRALS = -14772.935316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49088 -0.49088 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46536 -1.46536 :VZERO:v0,v0c,v0x -1.44441 -0.49088 -0.95353 v5,v5c,v5x -1.44441 -0.49088 -0.95353 :VZERY:v0,v0c,v0x -2.44804 -1.46536 -0.98268 v5,v5c,v5x -2.44804 -1.46536 -0.98268 :VZERX:v0,v0c,v0x -0.81241 0.00000 -0.81241 v5,v5c,v5x -0.81241 0.00000 -0.81241 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4687032 -4.4686974 -4.3982604 -1.6279996 -1.6163960 :EIG00006: -0.7260636 -0.6071483 -0.6024039 -0.5756466 -0.4176513 :EIG00011: -0.4055550 -0.4040018 -0.3964693 -0.3711918 -0.3229012 :EIG00016: 0.3013839 0.3175992 0.3563105 0.4150972 0.4215670 :EIG00021: 0.4406195 0.4891120 0.4891531 0.4999947 0.5181779 :EIG00026: 0.5301886 0.5330176 0.5458374 0.5492574 0.5985274 :EIG00031: 0.6123971 0.6191191 0.8416964 0.8961978 0.9144005 :EIG00036: 0.9496176 0.9520065 0.9532652 0.9635775 0.9653665 :EIG00041: 0.9673249 0.9714110 0.9718753 0.9788616 0.9809346 :EIG00046: 0.9901192 0.9910105 0.9994055 1.0254917 1.0647403 :EIG00051: 1.1048861 1.1108015 1.1149332 1.1154534 1.1764494 :EIG00056: 1.2256490 1.2517019 1.3254090 1.5896498 1.6318858 :EIG00061: 1.6940218 1.7235775 1.8328366 1.8506833 1.8859575 :EIG00066: 1.9006855 1.9990559 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445359 0.492478 2.00000000 :BAN00023: 23 0.448578 0.497985 2.00000000 :BAN00024: 24 0.470172 0.514359 2.00000000 :BAN00025: 25 0.480929 0.559351 2.00000000 :BAN00026: 26 0.496193 0.560188 2.00000000 :BAN00027: 27 0.520351 0.587117 2.00000000 :BAN00028: 28 0.539534 0.610551 2.00000000 :BAN00029: 29 0.549257 0.629317 2.00000000 :BAN00030: 30 0.560106 0.631783 2.00000000 :BAN00031: 31 0.570065 0.676278 2.00000000 :BAN00032: 32 0.612143 0.861670 1.00000000 :BAN00033: 33 0.776951 0.933651 0.00000000 :BAN00034: 34 0.876940 0.938192 0.00000000 :BAN00035: 35 0.908976 0.941194 0.00000000 :BAN00036: 36 0.938834 0.956371 0.00000000 :BAN00037: 37 0.940118 0.960044 0.00000000 Energy to separate low and high energystates: 0.09674 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21051 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77598 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.047975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2007 6.1761 8.6445 0.0217 2.0269 4.1492 0.0000 1.8499 1.8571 1.2625 3.6750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6599 6.0035 -4.4248 0.0475 -0.5781 0.0037 -0.5845 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1703 0.3022 0.1726 0.4793 8.5970 0.4383 0.0179 0.5112 :VZZ001: EFG INSIDE SPHERE 1 = -13.984492 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1412 1.6887 3.3420 0.0000 0.0938 0.0597 0.0442 0.1224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6094 4.7584 -0.4187 0.0122 -0.5453 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4992 0.2723 0.5093 0.3079 0.4943 0.1375 0.5008 :VZZ002: EFG INSIDE SPHERE 2 = -17.513118 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7638 0.0190 0.0044 1.2009 1.3001 1.2627 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5958 -0.6235 0.0342 -0.5153 0.0029 -0.8916 0.0005 -1.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0339 0.5353 3.7296 0.4985 0.0161 0.4964 0.0039 0.4471 VXX VYY VZZ UP TO R :VZZ003: 4.94531 -4.01251 -0.93280 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305206 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2556 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4513 0.0029 -0.5178 0.0005 -0.5529 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4329 3.6192 0.4878 0.0032 0.4607 0.0004 0.4669 :VZZ004: EFG INSIDE SPHERE 4 = -2.894981 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.004170 :SUM : SUM OF EIGENVALUES = -27.176578550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.907136367 = 78.7717910007 sum_i Sigma_oo(i)*n(i)/2= 354.331575556 *n/2= 355.651674261 :EORB -0.275218483069 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.526115563 Ry :2S 001: 2S -77.227120397 Ry :2PP001: 2P* -67.543343781 Ry :2P 001: 2P -66.037172948 Ry :3S 001: 3S -7.578232919 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 475.248 0.000 0.000 475.248 :1S 002: 1S -2844.582140735 Ry :2S 002: 2S -451.567767139 Ry :2PP002: 2P* -425.781869651 Ry :2P 002: 2P -395.416595129 Ry :3S 002: 3S -95.573164587 Ry :3PP002: 3P* -84.707178690 Ry :3P 002: 3P -78.788699249 Ry :3DD002: 3D* -59.766878953 Ry :3D 002: 3D -58.500724310 Ry :4S 002: 4S -18.277822709 Ry :4PP002: 4P* -14.280873614 Ry :4P 002: 4P -13.022945241 Ry :4DD002: 4D* -6.474162046 Ry :4D 002: 4D -6.255988439 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.447472409 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.330 0.000 0.000 -2.330 :1S 004: 1S -36.423426556 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.100793 0.000000 22630.622538 22637.723331 :RTO002: 2 491.548466 0.000000 537553.495636 538045.044102 :RTO003: 3 14.972506 0.000000 304.061939 319.034445 :RTO004: 4 15.190212 0.000000 304.078686 319.268898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7414309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0450746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3809622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4184271 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99570 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7517012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0407946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4170482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0040532 for atom 1 spin 1) 0.0010962 :BIG check (qbig,qrms,qtot) 0.135D-02 0.120D-02 0.110D-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 30.55667 DISTAN 0.0006229 :CHARG: CLM CHARGE TOTAL 5.20009 DISTAN 0.0012785 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 0.7930 Expected 0.1076 Next 0.1228 All 0.7969 :INFO : Bounds 0.840D-01 0.200D+00 0.814D+00 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 4.733 RED 0.793 PRED 0.108 NEXT 0.123 :INFO : DMIXM and Projections 0.840D-01 0.123D+00 :DIRP : |BROYD|= 0.458D-02 |PRATT|= 0.892D-03 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.151D-01 |PRATT|= 0.459D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7509896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0403355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815594 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.074 0.000 0.000 -23.074 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 0.731 0.000 0.000 0.731 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 -23.074 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.731 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 -23.074000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.731000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40165E+00 :EFG001: EFG = -13.88870 *10**21 V / m**2 V20 TOT/SRF= -12.02797 -0.17433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.94435 0.00000 0.00000 6.94435 0.00000 0.00000 0.00000 6.94435 0.00000 0.00000 6.94435 0.00000 0.00000 0.00000 -13.88870 0.00000 0.00000 -13.88870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16907E+00 :EFG002: EFG = -17.55938 *10**21 V / m**2 V20 TOT/SRF= -15.20687 -0.05590 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77969 0.00000 0.00000 8.77969 0.00000 0.00000 0.00000 8.77969 0.00000 0.00000 8.77969 0.00000 0.00000 0.00000 -17.55938 0.00000 0.00000 -17.55938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70253E+00 :EFG003: EFG = 5.69725 *10**21 V / m**2 V20 TOT/SRF= -1.12930 -0.29924 V22 TOT/SRF= 5.04525 0.53465 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.69725 0.00000 0.00000 5.69725 0.00000 0.00000 0.00000 -4.39325 0.00000 0.00000 -4.39325 0.00000 0.00000 0.00000 -1.30400 0.00000 0.00000 -1.30400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54223 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80929E+00 :EFG004: EFG = -2.66534 *10**21 V / m**2 V20 TOT/SRF= -2.30825 0.15062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33267 0.00000 0.00000 1.33267 0.00000 0.00000 0.00000 1.33267 0.00000 0.00000 1.33267 0.00000 0.00000 0.00000 -2.66534 0.00000 0.00000 -2.66534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.278 0.000 0.000 -502.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.531 0.000 0.000 3.531 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210394E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210394E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134040E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6233094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6233094E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969198E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969198E-04 :DEN : DENSITY INTEGRALS = -14772.931454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49088 -0.49088 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46524 -1.46524 :VZERO:v0,v0c,v0x -1.44437 -0.49088 -0.95349 v5,v5c,v5x -1.44437 -0.49088 -0.95349 :VZERY:v0,v0c,v0x -2.44792 -1.46524 -0.98268 v5,v5c,v5x -2.44792 -1.46524 -0.98268 :VZERX:v0,v0c,v0x -0.81239 0.00000 -0.81239 v5,v5c,v5x -0.81239 0.00000 -0.81239 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4692145 -4.4692087 -4.3979773 -1.6280334 -1.6164310 :EIG00006: -0.7258964 -0.6071032 -0.6021755 -0.5756126 -0.4176833 :EIG00011: -0.4055861 -0.4040244 -0.3964916 -0.3712045 -0.3228768 :EIG00016: 0.3015284 0.3177015 0.3564246 0.4151520 0.4217029 :EIG00021: 0.4403915 0.4891195 0.4891669 0.5000109 0.5181501 :EIG00026: 0.5301688 0.5329895 0.5458513 0.5491856 0.5986313 :EIG00031: 0.6122596 0.6192161 0.8416756 0.8961754 0.9143800 :EIG00036: 0.9495767 0.9519638 0.9532237 0.9635409 0.9653294 :EIG00041: 0.9672850 0.9713741 0.9718395 0.9788266 0.9809055 :EIG00046: 0.9900853 0.9909764 0.9993842 1.0254927 1.0647277 :EIG00051: 1.1048849 1.1108066 1.1149390 1.1154865 1.1764433 :EIG00056: 1.2256710 1.2517321 1.3253949 1.5897254 1.6319044 :EIG00061: 1.6940353 1.7235512 1.8329006 1.8507167 1.8859751 :EIG00066: 1.9007005 1.9990276 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445375 0.492475 2.00000000 :BAN00023: 23 0.448600 0.498007 2.00000000 :BAN00024: 24 0.470314 0.514476 2.00000000 :BAN00025: 25 0.481034 0.559388 2.00000000 :BAN00026: 26 0.496224 0.560230 2.00000000 :BAN00027: 27 0.520385 0.587360 2.00000000 :BAN00028: 28 0.539428 0.610294 2.00000000 :BAN00029: 29 0.549186 0.629361 2.00000000 :BAN00030: 30 0.560174 0.631830 2.00000000 :BAN00031: 31 0.570196 0.676340 2.00000000 :BAN00032: 32 0.612244 0.861528 0.99999823 :BAN00033: 33 0.776920 0.933614 0.00000000 :BAN00034: 34 0.876920 0.938157 0.00000000 :BAN00035: 35 0.908955 0.941158 0.00000000 :BAN00036: 36 0.938799 0.956334 0.00000000 :BAN00037: 37 0.940081 0.960015 0.00000000 Energy to separate low and high energystates: 0.09687 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21037 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6422 0.0217 2.0269 4.1493 0.0000 1.8491 1.8573 1.2651 3.6707 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6596 6.0035 -4.4250 0.0475 -0.5780 0.0037 -0.5845 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3240 0.1727 0.4661 8.5947 0.5247 0.0179 0.4898 :VZZ001: EFG INSIDE SPHERE 1 = -13.646877 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3202 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0442 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7585 -0.4187 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4577 0.2723 0.4714 0.3079 0.4533 0.1376 0.4662 :VZZ002: EFG INSIDE SPHERE 2 = -17.520781 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417660 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7630 0.0190 0.0044 1.2007 1.2999 1.2624 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6233 0.0341 -0.5153 0.0029 -0.8915 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5257 3.7289 0.4740 0.0161 0.5302 0.0039 0.4753 VXX VYY VZZ UP TO R :VZZ003: 4.94216 -4.01235 -0.92981 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.304956 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6594 0.0061 0.0009 1.2555 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5365 0.0404 -0.4514 0.0029 -0.5178 0.0005 -0.5529 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4922 3.6190 0.4434 0.0032 0.5046 0.0004 0.4962 :VZZ004: EFG INSIDE SPHERE 4 = -2.896220 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001003 :SUM : SUM OF EIGENVALUES = -27.178038096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.876560862 = 78.7685559065 sum_i Sigma_oo(i)*n(i)/2= 354.301337064 *n/2= 355.559676868 :EORB -0.270704057156 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.526287517 Ry :2S 001: 2S -77.227325957 Ry :2PP001: 2P* -67.543544097 Ry :2P 001: 2P -66.037373827 Ry :3S 001: 3S -7.578482345 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 478.834 0.000 0.000 478.834 :1S 002: 1S -2844.582189077 Ry :2S 002: 2S -451.567816454 Ry :2PP002: 2P* -425.781919001 Ry :2P 002: 2P -395.416644484 Ry :3S 002: 3S -95.573212405 Ry :3PP002: 3P* -84.707226565 Ry :3P 002: 3P -78.788747053 Ry :3DD002: 3D* -59.766927023 Ry :3D 002: 3D -58.500772352 Ry :4S 002: 4S -18.277867106 Ry :4PP002: 4P* -14.280917618 Ry :4P 002: 4P -13.022988780 Ry :4DD002: 4D* -6.474204706 Ry :4D 002: 4D -6.256030958 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446895449 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.431 0.000 0.000 -2.431 :1S 004: 1S -36.423279016 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.104004 0.000000 22630.621709 22637.725714 :RTO002: 2 491.553277 0.000000 537553.496528 538045.049806 :RTO003: 3 14.971246 0.000000 304.061811 319.033057 :RTO004: 4 15.189764 0.000000 304.078620 319.268384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7419617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0429818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3049561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99253 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7509896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0403355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815594 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002803 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002904 :DIS : CHARGE DISTANCE ( 0.0024792 for atom 1 spin 1) 0.0005988 :BIG check (qbig,qrms,qtot) 0.826D-03 0.688D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55567 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 5.20013 DISTAN 0.0006337 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.4084 Expected 0.1228 Next 0.2372 All 0.4893 :INFO : Bounds 0.168D+00 0.200D+00 0.422D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 4.846 RED 0.408 PRED 0.123 NEXT 0.237 :INFO : DMIXM and Projections 0.168D+00 0.237D+00 :DIRP : |BROYD|= 0.937D-03 |PRATT|= 0.542D-03 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.450D-02 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7506310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0406155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.683998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.444 0.000 0.000 -23.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.100 0.000 0.000 1.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.100 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.100000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40176E+00 :EFG001: EFG = -13.90100 *10**21 V / m**2 V20 TOT/SRF= -12.03862 -0.17446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.95050 0.00000 0.00000 6.95050 0.00000 0.00000 0.00000 6.95050 0.00000 0.00000 6.95050 0.00000 0.00000 0.00000 -13.90100 0.00000 0.00000 -13.90100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16904E+00 :EFG002: EFG = -17.56107 *10**21 V / m**2 V20 TOT/SRF= -15.20833 -0.05590 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78054 0.00000 0.00000 8.78054 0.00000 0.00000 0.00000 8.78054 0.00000 0.00000 8.78054 0.00000 0.00000 0.00000 -17.56107 0.00000 0.00000 -17.56107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70257E+00 :EFG003: EFG = 5.69042 *10**21 V / m**2 V20 TOT/SRF= -1.12724 -0.29919 V22 TOT/SRF= 5.03960 0.53455 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.69042 0.00000 0.00000 5.69042 0.00000 0.00000 0.00000 -4.38879 0.00000 0.00000 -4.38879 0.00000 0.00000 0.00000 -1.30163 0.00000 0.00000 -1.30163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54252 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80925E+00 :EFG004: EFG = -2.66696 *10**21 V / m**2 V20 TOT/SRF= -2.30966 0.15056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33348 0.00000 0.00000 1.33348 0.00000 0.00000 0.00000 1.33348 0.00000 0.00000 1.33348 0.00000 0.00000 0.00000 -2.66696 0.00000 0.00000 -2.66696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.962 0.000 0.000 -502.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.587 0.000 0.000 3.587 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210571E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210571E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6238317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6238317E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969207E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969207E-04 :DEN : DENSITY INTEGRALS = -14772.937867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49078 -0.49078 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46521 -1.46521 :VZERO:v0,v0c,v0x -1.44424 -0.49078 -0.95347 v5,v5c,v5x -1.44424 -0.49078 -0.95347 :VZERY:v0,v0c,v0x -2.44788 -1.46521 -0.98267 v5,v5c,v5x -2.44788 -1.46521 -0.98267 :VZERX:v0,v0c,v0x -0.81238 0.00000 -0.81238 v5,v5c,v5x -0.81238 0.00000 -0.81238 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4688997 -4.4688938 -4.3975771 -1.6280666 -1.6164646 :EIG00006: -0.7258341 -0.6071367 -0.6020857 -0.5756581 -0.4177161 :EIG00011: -0.4056188 -0.4040521 -0.3965209 -0.3712369 -0.3228967 :EIG00016: 0.3016114 0.3178056 0.3564690 0.4152175 0.4217922 :EIG00021: 0.4405691 0.4891790 0.4892364 0.5000445 0.5181781 :EIG00026: 0.5303140 0.5332173 0.5459687 0.5492047 0.5987015 :EIG00031: 0.6124229 0.6194006 0.8416456 0.8961483 0.9143518 :EIG00036: 0.9495412 0.9519280 0.9531894 0.9635062 0.9652937 :EIG00041: 0.9672493 0.9713379 0.9718048 0.9787908 0.9808711 :EIG00046: 0.9900496 0.9909395 0.9993530 1.0254720 1.0647060 :EIG00051: 1.1048737 1.1107983 1.1149264 1.1155293 1.1764176 :EIG00056: 1.2256538 1.2517244 1.3254216 1.5897850 1.6319092 :EIG00061: 1.6940309 1.7235174 1.8329492 1.8507531 1.8859999 :EIG00066: 1.9007251 1.9990799 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445465 0.492567 2.00000000 :BAN00023: 23 0.448559 0.498109 2.00000000 :BAN00024: 24 0.470361 0.514541 2.00000000 :BAN00025: 25 0.481054 0.559341 2.00000000 :BAN00026: 26 0.496249 0.560186 2.00000000 :BAN00027: 27 0.520393 0.587438 2.00000000 :BAN00028: 28 0.539458 0.610484 2.00000000 :BAN00029: 29 0.549205 0.629592 2.00000000 :BAN00030: 30 0.560299 0.632057 2.00000000 :BAN00031: 31 0.570234 0.676501 2.00000000 :BAN00032: 32 0.612377 0.861730 1.00000000 :BAN00033: 33 0.776887 0.933578 0.00000000 :BAN00034: 34 0.876894 0.938121 0.00000000 :BAN00035: 35 0.908926 0.941125 0.00000000 :BAN00036: 36 0.938767 0.956306 0.00000000 :BAN00037: 37 0.940045 0.959984 0.00000000 Energy to separate low and high energystates: 0.09698 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21055 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77587 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6414 0.0217 2.0269 4.1493 0.0000 1.8474 1.8574 1.2658 3.6707 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6596 6.0035 -4.4247 0.0475 -0.5779 0.0037 -0.5844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3316 0.1727 0.4588 8.5939 0.5236 0.0179 0.4871 :VZZ001: EFG INSIDE SPHERE 1 = -13.510851 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3202 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0443 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7585 -0.4188 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4522 0.2723 0.4738 0.3080 0.4556 0.1376 0.4667 :VZZ002: EFG INSIDE SPHERE 2 = -17.522773 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417667 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7630 0.0190 0.0044 1.2009 1.2998 1.2624 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6232 0.0341 -0.5154 0.0029 -0.8916 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5244 3.7289 0.4772 0.0161 0.5217 0.0039 0.4677 VXX VYY VZZ UP TO R :VZZ003: 4.93047 -4.00681 -0.92366 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6595 0.0061 0.0009 1.2556 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4514 0.0029 -0.5178 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.5102 3.6191 0.4409 0.0032 0.5145 0.0004 0.5057 :VZZ004: EFG INSIDE SPHERE 4 = -2.897630 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001146 :SUM : SUM OF EIGENVALUES = -27.172862589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.883278028 = 78.7692314838 sum_i Sigma_oo(i)*n(i)/2= 354.307586952 *n/2= 355.602521345 :EORB -0.273359365809 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525922635 Ry :2S 001: 2S -77.226934153 Ry :2PP001: 2P* -67.543155247 Ry :2P 001: 2P -66.036984676 Ry :3S 001: 3S -7.578130764 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 479.402 0.000 0.000 479.402 :1S 002: 1S -2844.582230918 Ry :2S 002: 2S -451.567857451 Ry :2PP002: 2P* -425.781960232 Ry :2P 002: 2P -395.416685635 Ry :3S 002: 3S -95.573251188 Ry :3PP002: 3P* -84.707265451 Ry :3P 002: 3P -78.788785835 Ry :3DD002: 3D* -59.766966110 Ry :3D 002: 3D -58.500811401 Ry :4S 002: 4S -18.277903838 Ry :4PP002: 4P* -14.280954252 Ry :4P 002: 4P -13.023025281 Ry :4DD002: 4D* -6.474240977 Ry :4D 002: 4D -6.256067189 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446700939 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.428 0.000 0.000 -2.428 :1S 004: 1S -36.423352484 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.103876 0.000000 22630.620225 22637.724101 :RTO002: 2 491.554393 0.000000 537553.497110 538045.051503 :RTO003: 3 14.971182 0.000000 304.061698 319.032880 :RTO004: 4 15.189856 0.000000 304.078645 319.268500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7424827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0421002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176672 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3050615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99267 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7506310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0406155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001775 :DIS : CHARGE DISTANCE ( 0.0014108 for atom 1 spin 1) 0.0003461 :BIG check (qbig,qrms,qtot) 0.470D-03 0.393D-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 30.55535 DISTAN 0.0001698 :CHARG: CLM CHARGE TOTAL 5.20013 DISTAN 0.0003993 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.7882 Expected 0.2372 Next 0.3851 All 0.6354 :INFO : Bounds 0.265D+00 0.200D+00 0.260D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.878 RED 0.788 PRED 0.237 NEXT 0.385 :INFO : DMIXM and Projections 0.200D+00 0.385D+00 :DIRP : |BROYD|= 0.677D-03 |PRATT|= 0.597D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.340D-02 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7504556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0408683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.686394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.560 0.000 0.000 -23.560 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.159 0.000 0.000 1.159 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.560 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.159 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.560000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.159000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40186E+00 :EFG001: EFG = -13.87260 *10**21 V / m**2 V20 TOT/SRF= -12.01402 -0.17443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.93630 0.00000 0.00000 6.93630 0.00000 0.00000 0.00000 6.93630 0.00000 0.00000 6.93630 0.00000 0.00000 0.00000 -13.87260 0.00000 0.00000 -13.87260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16902E+00 :EFG002: EFG = -17.55961 *10**21 V / m**2 V20 TOT/SRF= -15.20707 -0.05592 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.77980 0.00000 0.00000 8.77980 0.00000 0.00000 0.00000 8.77980 0.00000 0.00000 8.77980 0.00000 0.00000 0.00000 -17.55961 0.00000 0.00000 -17.55961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70259E+00 :EFG003: EFG = 5.69749 *10**21 V / m**2 V20 TOT/SRF= -1.13149 -0.29914 V22 TOT/SRF= 5.04422 0.53446 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.69749 0.00000 0.00000 5.69749 0.00000 0.00000 0.00000 -4.39095 0.00000 0.00000 -4.39095 0.00000 0.00000 0.00000 -1.30653 0.00000 0.00000 -1.30653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54137 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80923E+00 :EFG004: EFG = -2.66607 *10**21 V / m**2 V20 TOT/SRF= -2.30888 0.15054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33303 0.00000 0.00000 1.33303 0.00000 0.00000 0.00000 1.33303 0.00000 0.00000 1.33303 0.00000 0.00000 0.00000 -2.66607 0.00000 0.00000 -2.66607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.123 0.000 0.000 -502.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.441 0.000 0.000 3.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210111E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210111E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134245E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6244220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6244220E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7968320E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7968320E-04 :DEN : DENSITY INTEGRALS = -14772.940763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49070 -0.49070 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46520 -1.46520 :VZERO:v0,v0c,v0x -1.44416 -0.49070 -0.95347 v5,v5c,v5x -1.44416 -0.49070 -0.95347 :VZERY:v0,v0c,v0x -2.44786 -1.46520 -0.98267 v5,v5c,v5x -2.44786 -1.46520 -0.98267 :VZERX:v0,v0c,v0x -0.81238 0.00000 -0.81238 v5,v5c,v5x -0.81238 0.00000 -0.81238 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4686283 -4.4686224 -4.3973826 -1.6280926 -1.6164910 :EIG00006: -0.7258060 -0.6071553 -0.6020439 -0.5756818 -0.4177413 :EIG00011: -0.4056435 -0.4040749 -0.3965443 -0.3712598 -0.3229123 :EIG00016: 0.3016552 0.3178687 0.3564907 0.4152545 0.4218390 :EIG00021: 0.4407209 0.4892190 0.4892888 0.5000721 0.5182068 :EIG00026: 0.5304093 0.5333614 0.5460536 0.5492357 0.5987389 :EIG00031: 0.6125560 0.6195026 0.8416257 0.8961285 0.9143252 :EIG00036: 0.9495112 0.9518982 0.9531598 0.9634747 0.9652626 :EIG00041: 0.9672175 0.9713050 0.9717729 0.9787589 0.9808432 :EIG00046: 0.9900184 0.9909079 0.9993309 1.0254498 1.0646910 :EIG00051: 1.1048636 1.1107895 1.1149152 1.1155523 1.1763987 :EIG00056: 1.2256400 1.2517142 1.3254404 1.5898137 1.6319093 :EIG00061: 1.6940259 1.7234987 1.8329736 1.8507730 1.8860129 :EIG00066: 1.9007375 1.9991178 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445523 0.492627 2.00000000 :BAN00023: 23 0.448537 0.498183 2.00000000 :BAN00024: 24 0.470383 0.514577 2.00000000 :BAN00025: 25 0.481063 0.559317 2.00000000 :BAN00026: 26 0.496268 0.560164 2.00000000 :BAN00027: 27 0.520403 0.587473 2.00000000 :BAN00028: 28 0.539500 0.610648 2.00000000 :BAN00029: 29 0.549236 0.629732 2.00000000 :BAN00030: 30 0.560373 0.632194 2.00000000 :BAN00031: 31 0.570253 0.676594 2.00000000 :BAN00032: 32 0.612451 0.861890 0.99998196 :BAN00033: 33 0.776868 0.933549 0.00000000 :BAN00034: 34 0.876876 0.938090 0.00000000 :BAN00035: 35 0.908905 0.941096 0.00000000 :BAN00036: 36 0.938738 0.956278 0.00000000 :BAN00037: 37 0.940014 0.959954 0.00000000 Energy to separate low and high energystates: 0.09704 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21069 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77377 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6424 0.0217 2.0269 4.1492 0.0000 1.8490 1.8562 1.2666 3.6705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6595 6.0035 -4.4244 0.0475 -0.5779 0.0037 -0.5844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3197 0.1726 0.4709 8.5949 0.5751 0.0179 0.4613 :VZZ001: EFG INSIDE SPHERE 1 = -13.613833 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6095 4.7586 -0.4188 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4188 0.2723 0.4351 0.3079 0.4337 0.1376 0.4586 :VZZ002: EFG INSIDE SPHERE 2 = -17.528223 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7628 0.0190 0.0044 1.2006 1.2998 1.2623 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6231 0.0341 -0.5154 0.0029 -0.8917 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5274 3.7286 0.4138 0.0162 0.5684 0.0039 0.5355 VXX VYY VZZ UP TO R :VZZ003: 4.93958 -4.01087 -0.92871 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6595 0.0061 0.0009 1.2556 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4514 0.0029 -0.5178 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4478 3.6192 0.4662 0.0032 0.4812 0.0004 0.4818 :VZZ004: EFG INSIDE SPHERE 4 = -2.898636 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000790 :SUM : SUM OF EIGENVALUES = -27.170214293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.887159427 = 78.769561156 sum_i Sigma_oo(i)*n(i)/2= 354.311331598 *n/2= 355.605497276 :EORB -0.273292815066 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525645559 Ry :2S 001: 2S -77.226656122 Ry :2PP001: 2P* -67.542877098 Ry :2P 001: 2P -66.036706544 Ry :3S 001: 3S -7.577879901 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 478.600 0.000 0.000 478.600 :1S 002: 1S -2844.582284045 Ry :2S 002: 2S -451.567907519 Ry :2PP002: 2P* -425.782010951 Ry :2P 002: 2P -395.416736123 Ry :3S 002: 3S -95.573295351 Ry :3PP002: 3P* -84.707309916 Ry :3P 002: 3P -78.788829976 Ry :3DD002: 3D* -59.767011090 Ry :3D 002: 3D -58.500856270 Ry :4S 002: 4S -18.277940451 Ry :4PP002: 4P* -14.280990590 Ry :4P 002: 4P -13.023061215 Ry :4DD002: 4D* -6.474276127 Ry :4D 002: 4D -6.256102204 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446606298 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.395 0.000 0.000 -2.395 :1S 004: 1S -36.423388529 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.104621 0.000000 22630.619084 22637.723705 :RTO002: 2 491.555608 0.000000 537553.498864 538045.054472 :RTO003: 3 14.971295 0.000000 304.061603 319.032898 :RTO004: 4 15.189987 0.000000 304.078649 319.268637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7419015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4173964 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99231 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7504556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0408683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001516 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001204 :DIS : CHARGE DISTANCE ( 0.0020074 for atom 1 spin 1) 0.0004462 :BIG check (qbig,qrms,qtot) 0.669D-03 0.552D-03 0.446D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55520 DISTAN 0.0001827 :CHARG: CLM CHARGE TOTAL 5.20013 DISTAN 0.0005004 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.1680 Expected 0.3851 Next 0.1782 All 1.2480 :INFO : Bounds 0.160D+00 0.200D+00 0.561D+00 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 4.950 RED 1.168 PRED 0.385 NEXT 0.178 :INFO : DMIXM and Projections 0.160D+00 0.178D+00 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.522D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.793D-02 |PRATT|= 0.340D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7498870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0417692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814989 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.686966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.523 0.000 0.000 -23.523 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.046 0.000 0.000 1.046 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.523 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.046 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.046000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40220E+00 :EFG001: EFG = -13.83475 *10**21 V / m**2 V20 TOT/SRF= -11.98125 -0.17461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.91738 0.00000 0.00000 6.91738 0.00000 0.00000 0.00000 6.91738 0.00000 0.00000 6.91738 0.00000 0.00000 0.00000 -13.83475 0.00000 0.00000 -13.83475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16895E+00 :EFG002: EFG = -17.56317 *10**21 V / m**2 V20 TOT/SRF= -15.21015 -0.05594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78158 0.00000 0.00000 8.78158 0.00000 0.00000 0.00000 8.78158 0.00000 0.00000 8.78158 0.00000 0.00000 0.00000 -17.56317 0.00000 0.00000 -17.56317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70263E+00 :EFG003: EFG = 5.70489 *10**21 V / m**2 V20 TOT/SRF= -1.13768 -0.29898 V22 TOT/SRF= 5.04805 0.53412 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.70489 0.00000 0.00000 5.70489 0.00000 0.00000 0.00000 -4.39122 0.00000 0.00000 -4.39122 0.00000 0.00000 0.00000 -1.31368 0.00000 0.00000 -1.31368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53946 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80918E+00 :EFG004: EFG = -2.67008 *10**21 V / m**2 V20 TOT/SRF= -2.31236 0.15039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33504 0.00000 0.00000 1.33504 0.00000 0.00000 0.00000 1.33504 0.00000 0.00000 1.33504 0.00000 0.00000 0.00000 -2.67008 0.00000 0.00000 -2.67008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.971 0.000 0.000 -502.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.506 0.000 0.000 3.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209326E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209326E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6264563E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6264563E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969111E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969111E-04 :DEN : DENSITY INTEGRALS = -14772.953126 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49051 -0.49051 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46516 -1.46516 :VZERO:v0,v0c,v0x -1.44396 -0.49051 -0.95345 v5,v5c,v5x -1.44396 -0.49051 -0.95345 :VZERY:v0,v0c,v0x -2.44782 -1.46516 -0.98267 v5,v5c,v5x -2.44782 -1.46516 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4678174 -4.4678115 -4.3965967 -1.6281587 -1.6165579 :EIG00006: -0.7257897 -0.6071994 -0.6020140 -0.5757318 -0.4178064 :EIG00011: -0.4057078 -0.4041361 -0.3966063 -0.3713171 -0.3229569 :EIG00016: 0.3017277 0.3179945 0.3565283 0.4154113 0.4219295 :EIG00021: 0.4411399 0.4893794 0.4894041 0.5001520 0.5183099 :EIG00026: 0.5307630 0.5338682 0.5462512 0.5493425 0.5988689 :EIG00031: 0.6129027 0.6198907 0.8415672 0.8960739 0.9142692 :EIG00036: 0.9494442 0.9518315 0.9530959 0.9634049 0.9651948 :EIG00041: 0.9671489 0.9712349 0.9717045 0.9786879 0.9807790 :EIG00046: 0.9899511 0.9908375 0.9992799 1.0253914 1.0646524 :EIG00051: 1.1048393 1.1107678 1.1148847 1.1156269 1.1763521 :EIG00056: 1.2255931 1.2516678 1.3255139 1.5899354 1.6319154 :EIG00061: 1.6940143 1.7234397 1.8330521 1.8508360 1.8860799 :EIG00066: 1.9008011 1.9992279 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445750 0.492853 2.00000000 :BAN00023: 23 0.448485 0.498342 2.00000000 :BAN00024: 24 0.470404 0.514658 2.00000000 :BAN00025: 25 0.481056 0.559262 2.00000000 :BAN00026: 26 0.496341 0.560113 2.00000000 :BAN00027: 27 0.520445 0.587469 2.00000000 :BAN00028: 28 0.539633 0.611097 2.00000000 :BAN00029: 29 0.549343 0.630190 2.00000000 :BAN00030: 30 0.560627 0.632639 2.00000000 :BAN00031: 31 0.570279 0.676941 2.00000000 :BAN00032: 32 0.612737 0.862294 1.00000000 :BAN00033: 33 0.776810 0.933482 0.00000000 :BAN00034: 34 0.876824 0.938023 0.00000000 :BAN00035: 35 0.908845 0.941030 0.00000000 :BAN00036: 36 0.938678 0.956225 0.00000000 :BAN00037: 37 0.939947 0.959890 0.00000000 Energy to separate low and high energystates: 0.09719 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21110 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.045946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6424 0.0217 2.0268 4.1492 0.0000 1.8498 1.8578 1.2636 3.6712 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6595 6.0035 -4.4236 0.0474 -0.5779 0.0037 -0.5844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3035 0.1726 0.4739 8.5950 0.4786 0.0179 0.4977 :VZZ001: EFG INSIDE SPHERE 1 = -13.728158 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4189 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4769 0.2723 0.4888 0.3079 0.4754 0.1376 0.4884 :VZZ002: EFG INSIDE SPHERE 2 = -17.531052 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7632 0.0190 0.0044 1.2011 1.2998 1.2623 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5958 -0.6231 0.0341 -0.5155 0.0029 -0.8919 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5339 3.7291 0.4707 0.0162 0.5113 0.0039 0.4581 VXX VYY VZZ UP TO R :VZZ003: 4.91639 -3.99941 -0.91698 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305191 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2557 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4158 3.6192 0.4848 0.0032 0.4555 0.0004 0.4750 :VZZ004: EFG INSIDE SPHERE 4 = -2.902080 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002200 :SUM : SUM OF EIGENVALUES = -27.159434207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.865863331 = 78.7671026188 sum_i Sigma_oo(i)*n(i)/2= 354.290052624 *n/2= 355.651388674 :EORB -0.278231005253 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525015703 Ry :2S 001: 2S -77.225912510 Ry :2PP001: 2P* -67.542150463 Ry :2P 001: 2P -66.035978116 Ry :3S 001: 3S -7.577062374 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 479.317 0.000 0.000 479.317 :1S 002: 1S -2844.582351337 Ry :2S 002: 2S -451.567975546 Ry :2PP002: 2P* -425.782078962 Ry :2P 002: 2P -395.416804148 Ry :3S 002: 3S -95.573362893 Ry :3PP002: 3P* -84.707377463 Ry :3P 002: 3P -78.788897530 Ry :3DD002: 3D* -59.767078721 Ry :3D 002: 3D -58.500923897 Ry :4S 002: 4S -18.278008857 Ry :4PP002: 4P* -14.281058991 Ry :4P 002: 4P -13.023129624 Ry :4DD002: 4D* -6.474344590 Ry :4D 002: 4D -6.256170673 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446606253 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.416 0.000 0.000 -2.416 :1S 004: 1S -36.423450523 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.103555 0.000000 22630.619597 22637.723153 :RTO002: 2 491.556731 0.000000 537553.498806 538045.055537 :RTO003: 3 14.971302 0.000000 304.061516 319.032818 :RTO004: 4 15.190166 0.000000 304.078663 319.268829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7422085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0430447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4178584 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99372 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7498870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0417692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814989 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003518 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0011647 for atom 1 spin 1) 0.0003441 :BIG check (qbig,qrms,qtot) 0.388D-03 0.351D-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 30.55539 DISTAN 0.0001536 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0003663 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.7883 Expected 0.1782 Next 0.2628 All 0.7348 :INFO : Bounds 0.218D+00 0.200D+00 0.380D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.980 RED 0.788 PRED 0.178 NEXT 0.263 :INFO : DMIXM and Projections 0.200D+00 0.263D+00 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.551D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.312D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7497198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0418371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174823 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.691241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.654 0.000 0.000 -23.654 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.090 0.000 0.000 1.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.654 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.090 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.090000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40224E+00 :EFG001: EFG = -13.86632 *10**21 V / m**2 V20 TOT/SRF= -12.00859 -0.17478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.93316 0.00000 0.00000 6.93316 0.00000 0.00000 0.00000 6.93316 0.00000 0.00000 6.93316 0.00000 0.00000 0.00000 -13.86632 0.00000 0.00000 -13.86632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16893E+00 :EFG002: EFG = -17.56224 *10**21 V / m**2 V20 TOT/SRF= -15.20935 -0.05594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78112 0.00000 0.00000 8.78112 0.00000 0.00000 0.00000 8.78112 0.00000 0.00000 8.78112 0.00000 0.00000 0.00000 -17.56224 0.00000 0.00000 -17.56224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70265E+00 :EFG003: EFG = 5.70526 *10**21 V / m**2 V20 TOT/SRF= -1.13781 -0.29899 V22 TOT/SRF= 5.04834 0.53416 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.70526 0.00000 0.00000 5.70526 0.00000 0.00000 0.00000 -4.39142 0.00000 0.00000 -4.39142 0.00000 0.00000 0.00000 -1.31383 0.00000 0.00000 -1.31383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53943 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.67006 *10**21 V / m**2 V20 TOT/SRF= -2.31234 0.15037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33503 0.00000 0.00000 1.33503 0.00000 0.00000 0.00000 1.33503 0.00000 0.00000 1.33503 0.00000 0.00000 0.00000 -2.67006 0.00000 0.00000 -2.67006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.958 0.000 0.000 -504.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.730 0.000 0.000 3.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209562E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209562E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6262252E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6262252E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969382E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969382E-04 :DEN : DENSITY INTEGRALS = -14772.954615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49048 -0.49048 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46513 -1.46513 :VZERO:v0,v0c,v0x -1.44392 -0.49048 -0.95344 v5,v5c,v5x -1.44392 -0.49048 -0.95344 :VZERY:v0,v0c,v0x -2.44779 -1.46513 -0.98266 v5,v5c,v5x -2.44779 -1.46513 -0.98266 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4677600 -4.4677541 -4.3964326 -1.6281714 -1.6165706 :EIG00006: -0.7257617 -0.6072108 -0.6019738 -0.5757488 -0.4178190 :EIG00011: -0.4057207 -0.4041459 -0.3966168 -0.3713283 -0.3229628 :EIG00016: 0.3017602 0.3180291 0.3565504 0.4154366 0.4219690 :EIG00021: 0.4411766 0.4893974 0.4894230 0.5001610 0.5183133 :EIG00026: 0.5308108 0.5339432 0.5462865 0.5493392 0.5988981 :EIG00031: 0.6129360 0.6199625 0.8415480 0.8960616 0.9142618 :EIG00036: 0.9494288 0.9518151 0.9530814 0.9633924 0.9651815 :EIG00041: 0.9671357 0.9712225 0.9716926 0.9786749 0.9807647 :EIG00046: 0.9899377 0.9908230 0.9992643 1.0253870 1.0646421 :EIG00051: 1.1048344 1.1107645 1.1148805 1.1156437 1.1763427 :EIG00056: 1.2255853 1.2516648 1.3255195 1.5899642 1.6319174 :EIG00061: 1.6940113 1.7234161 1.8330719 1.8508484 1.8860896 :EIG00066: 1.9008100 1.9992448 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445781 0.492880 2.00000000 :BAN00023: 23 0.448468 0.498373 2.00000000 :BAN00024: 24 0.470429 0.514685 2.00000000 :BAN00025: 25 0.481068 0.559247 2.00000000 :BAN00026: 26 0.496347 0.560099 2.00000000 :BAN00027: 27 0.520447 0.587512 2.00000000 :BAN00028: 28 0.539630 0.611136 2.00000000 :BAN00029: 29 0.549339 0.630271 2.00000000 :BAN00030: 30 0.560674 0.632718 2.00000000 :BAN00031: 31 0.570297 0.677000 2.00000000 :BAN00032: 32 0.612793 0.862336 1.00000420 :BAN00033: 33 0.776790 0.933465 0.00000000 :BAN00034: 34 0.876812 0.938010 0.00000000 :BAN00035: 35 0.908830 0.941018 0.00000000 :BAN00036: 36 0.938667 0.956215 0.00000000 :BAN00037: 37 0.939933 0.959879 0.00000000 Energy to separate low and high energystates: 0.09723 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21114 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.76944 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.046314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6428 0.0217 2.0268 4.1492 0.0000 1.8483 1.8579 1.2641 3.6723 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6594 6.0035 -4.4235 0.0474 -0.5779 0.0037 -0.5843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3335 0.1726 0.4710 8.5953 0.4744 0.0179 0.5025 :VZZ001: EFG INSIDE SPHERE 1 = -13.645043 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4189 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4854 0.2722 0.4928 0.3079 0.4755 0.1376 0.4868 :VZZ002: EFG INSIDE SPHERE 2 = -17.533320 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7632 0.0190 0.0044 1.2012 1.2997 1.2623 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6230 0.0341 -0.5155 0.0029 -0.8919 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5347 3.7291 0.4928 0.0162 0.5026 0.0039 0.4326 VXX VYY VZZ UP TO R :VZZ003: 4.91106 -3.99665 -0.91441 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305168 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2557 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.5188 3.6192 0.4643 0.0032 0.5195 0.0004 0.5031 :VZZ004: EFG INSIDE SPHERE 4 = -2.901822 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.002719 :SUM : SUM OF EIGENVALUES = -27.157651073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.870016754 = 78.7676175685 sum_i Sigma_oo(i)*n(i)/2= 354.294152747 *n/2= 355.59346057 :EORB -0.273668096755 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.524874326 Ry :2S 001: 2S -77.225786751 Ry :2PP001: 2P* -67.542021981 Ry :2P 001: 2P -66.035849922 Ry :3S 001: 3S -7.576967415 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 481.004 0.000 0.000 481.004 :1S 002: 1S -2844.582382810 Ry :2S 002: 2S -451.568003355 Ry :2PP002: 2P* -425.782107584 Ry :2P 002: 2P -395.416832485 Ry :3S 002: 3S -95.573383687 Ry :3PP002: 3P* -84.707398599 Ry :3P 002: 3P -78.788918326 Ry :3DD002: 3D* -59.767100454 Ry :3D 002: 3D -58.500945507 Ry :4S 002: 4S -18.278023646 Ry :4PP002: 4P* -14.281073660 Ry :4P 002: 4P -13.023144072 Ry :4DD002: 4D* -6.474358754 Ry :4D 002: 4D -6.256184775 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446512747 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.487 0.000 0.000 -2.487 :1S 004: 1S -36.423451341 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.103302 0.000000 22630.618617 22637.721918 :RTO002: 2 491.557092 0.000000 537553.500417 538045.057509 :RTO003: 3 14.971240 0.000000 304.061467 319.032707 :RTO004: 4 15.190087 0.000000 304.078641 319.268728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7423612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0434123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3812127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4178537 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99424 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7497198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0418371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174823 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0014176 for atom 1 spin 1) 0.0003789 :BIG check (qbig,qrms,qtot) 0.473D-03 0.408D-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 30.55498 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0004140 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.1850 Expected 0.2628 Next 0.2203 All 1.1337 :INFO : Bounds 0.176D+00 0.200D+00 0.454D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 5.037 RED 1.185 PRED 0.263 NEXT 0.220 :INFO : DMIXM and Projections 0.176D+00 0.220D+00 :DIRP : |BROYD|= 0.678D-03 |PRATT|= 0.608D-03 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.312D-02 ANGLE= 126.1 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7499800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.686381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.954 0.000 0.000 -23.954 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.243 0.000 0.000 1.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.954 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.243000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40209E+00 :EFG001: EFG = -13.85776 *10**21 V / m**2 V20 TOT/SRF= -12.00117 -0.17471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.92888 0.00000 0.00000 6.92888 0.00000 0.00000 0.00000 6.92888 0.00000 0.00000 6.92888 0.00000 0.00000 0.00000 -13.85776 0.00000 0.00000 -13.85776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16897E+00 :EFG002: EFG = -17.56064 *10**21 V / m**2 V20 TOT/SRF= -15.20796 -0.05591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78032 0.00000 0.00000 8.78032 0.00000 0.00000 0.00000 8.78032 0.00000 0.00000 8.78032 0.00000 0.00000 0.00000 -17.56064 0.00000 0.00000 -17.56064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70259E+00 :EFG003: EFG = 5.70554 *10**21 V / m**2 V20 TOT/SRF= -1.13744 -0.29910 V22 TOT/SRF= 5.04884 0.53429 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.70554 0.00000 0.00000 5.70554 0.00000 0.00000 0.00000 -4.39213 0.00000 0.00000 -4.39213 0.00000 0.00000 0.00000 -1.31340 0.00000 0.00000 -1.31340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.53960 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80920E+00 :EFG004: EFG = -2.66907 *10**21 V / m**2 V20 TOT/SRF= -2.31148 0.15045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33453 0.00000 0.00000 1.33453 0.00000 0.00000 0.00000 1.33453 0.00000 0.00000 1.33453 0.00000 0.00000 0.00000 -2.66907 0.00000 0.00000 -2.66907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.504 0.000 0.000 -504.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.659 0.000 0.000 3.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209628E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209628E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134872E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3134872E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6260340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6260340E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969583E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969583E-04 :DEN : DENSITY INTEGRALS = -14772.951255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49059 -0.49059 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46516 -1.46516 :VZERO:v0,v0c,v0x -1.44403 -0.49059 -0.95344 v5,v5c,v5x -1.44403 -0.49059 -0.95344 :VZERY:v0,v0c,v0x -2.44783 -1.46516 -0.98267 v5,v5c,v5x -2.44783 -1.46516 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4680417 -4.4680358 -4.3967549 -1.6281313 -1.6165300 :EIG00006: -0.7258082 -0.6071869 -0.6020397 -0.5757171 -0.4177788 :EIG00011: -0.4056815 -0.4041103 -0.3965804 -0.3712964 -0.3229430 :EIG00016: 0.3016905 0.3179409 0.3565144 0.4153760 0.4219010 :EIG00021: 0.4410140 0.4893442 0.4893646 0.5001296 0.5182847 :EIG00026: 0.5306793 0.5337466 0.5461854 0.5493130 0.5988387 :EIG00031: 0.6127916 0.6198041 0.8415879 0.8960951 0.9142936 :EIG00036: 0.9494742 0.9518611 0.9531258 0.9634368 0.9652261 :EIG00041: 0.9671804 0.9712678 0.9717371 0.9787206 0.9808061 :EIG00046: 0.9899807 0.9908685 0.9992997 1.0254169 1.0646670 :EIG00051: 1.1048510 1.1107785 1.1148973 1.1156060 1.1763710 :EIG00056: 1.2256076 1.2516823 1.3254929 1.5899074 1.6319143 :EIG00061: 1.6940184 1.7234568 1.8330302 1.8508171 1.8860666 :EIG00066: 1.9007888 1.9991909 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445697 0.492802 2.00000000 :BAN00023: 23 0.448501 0.498286 2.00000000 :BAN00024: 24 0.470393 0.514631 2.00000000 :BAN00025: 25 0.481053 0.559279 2.00000000 :BAN00026: 26 0.496324 0.560129 2.00000000 :BAN00027: 27 0.520437 0.587456 2.00000000 :BAN00028: 28 0.539595 0.610965 2.00000000 :BAN00029: 29 0.549313 0.630079 2.00000000 :BAN00030: 30 0.560565 0.632530 2.00000000 :BAN00031: 31 0.570266 0.676862 2.00000000 :BAN00032: 32 0.612673 0.862164 0.99999558 :BAN00033: 33 0.776829 0.933510 0.00000000 :BAN00034: 34 0.876843 0.938054 0.00000000 :BAN00035: 35 0.908868 0.941061 0.00000000 :BAN00036: 36 0.938707 0.956252 0.00000000 :BAN00037: 37 0.939978 0.959919 0.00000000 Energy to separate low and high energystates: 0.09713 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21098 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.76896 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.047302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2008 6.1761 8.6438 0.0217 2.0269 4.1492 0.0000 1.8511 1.8564 1.2647 3.6715 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6595 6.0035 -4.4238 0.0475 -0.5779 0.0037 -0.5844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.2911 0.1726 0.4785 8.5963 0.4769 0.0179 0.4938 :VZZ001: EFG INSIDE SPHERE 1 = -13.817246 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4188 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4877 0.2723 0.4797 0.3078 0.4793 0.1376 0.4901 :VZZ002: EFG INSIDE SPHERE 2 = -17.531482 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.417767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7631 0.0190 0.0044 1.2010 1.2998 1.2623 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6231 0.0341 -0.5155 0.0029 -0.8918 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5291 3.7290 0.4708 0.0162 0.5241 0.0039 0.4765 VXX VYY VZZ UP TO R :VZZ003: 4.92079 -4.00129 -0.91950 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305195 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6596 0.0061 0.0009 1.2557 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5366 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.3914 3.6192 0.4882 0.0032 0.4424 0.0004 0.4552 :VZZ004: EFG INSIDE SPHERE 4 = -2.901940 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.003110 :SUM : SUM OF EIGENVALUES = -27.161355489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.843161884 = 78.7649669135 sum_i Sigma_oo(i)*n(i)/2= 354.26895199 *n/2= 355.599751475 :EORB -0.276104266548 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525168720 Ry :2S 001: 2S -77.226096686 Ry :2PP001: 2P* -67.542329949 Ry :2P 001: 2P -66.036158095 Ry :3S 001: 3S -7.577267611 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 480.715 0.000 0.000 480.715 :1S 002: 1S -2844.582327787 Ry :2S 002: 2S -451.567949057 Ry :2PP002: 2P* -425.782053076 Ry :2P 002: 2P -395.416778048 Ry :3S 002: 3S -95.573331865 Ry :3PP002: 3P* -84.707346651 Ry :3P 002: 3P -78.788866521 Ry :3DD002: 3D* -59.767048258 Ry :3D 002: 3D -58.500893359 Ry :4S 002: 4S -18.277975635 Ry :4PP002: 4P* -14.281025823 Ry :4P 002: 4P -13.023096476 Ry :4DD002: 4D* -6.474311631 Ry :4D 002: 4D -6.256137732 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446599667 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.444 0.000 0.000 -2.444 :1S 004: 1S -36.423432117 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.103604 0.000000 22630.619272 22637.722876 :RTO002: 2 491.555564 0.000000 537553.499608 538045.055172 :RTO003: 3 14.971181 0.000000 304.061496 319.032677 :RTO004: 4 15.190204 0.000000 304.078653 319.268858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7420318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0444005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811393 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4177672 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3051946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99463 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7499800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4174742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002554 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000282 :DIS : CHARGE DISTANCE ( 0.0025054 for atom 1 spin 1) 0.0005247 :BIG check (qbig,qrms,qtot) 0.835D-03 0.686D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55527 DISTAN 0.0002465 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0006384 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.4246 Expected 0.2203 Next 0.1387 All 1.5331 :INFO : Bounds 0.115D+00 0.200D+00 0.721D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 5.163 RED 1.425 PRED 0.220 NEXT 0.139 :INFO : DMIXM and Projections 0.115D+00 0.139D+00 :DIRP : |BROYD|= 0.439D-03 |PRATT|= 0.527D-03 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.312D-02 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7498943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175195 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.688420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.789 0.000 0.000 -23.789 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.215 0.000 0.000 1.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.789 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.789000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.215000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40208E+00 :EFG001: EFG = -13.86175 *10**21 V / m**2 V20 TOT/SRF= -12.00463 -0.17473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.93088 0.00000 0.00000 6.93088 0.00000 0.00000 0.00000 6.93088 0.00000 0.00000 6.93088 0.00000 0.00000 0.00000 -13.86175 0.00000 0.00000 -13.86175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16897E+00 :EFG002: EFG = -17.56182 *10**21 V / m**2 V20 TOT/SRF= -15.20898 -0.05590 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78091 0.00000 0.00000 8.78091 0.00000 0.00000 0.00000 8.78091 0.00000 0.00000 8.78091 0.00000 0.00000 0.00000 -17.56182 0.00000 0.00000 -17.56182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70260E+00 :EFG003: EFG = 5.69845 *10**21 V / m**2 V20 TOT/SRF= -1.13438 -0.29910 V22 TOT/SRF= 5.04352 0.53428 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.69845 0.00000 0.00000 5.69845 0.00000 0.00000 0.00000 -4.38858 0.00000 0.00000 -4.38858 0.00000 0.00000 0.00000 -1.30986 0.00000 0.00000 -1.30986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54027 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80919E+00 :EFG004: EFG = -2.67012 *10**21 V / m**2 V20 TOT/SRF= -2.31239 0.15045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33506 0.00000 0.00000 1.33506 0.00000 0.00000 0.00000 1.33506 0.00000 0.00000 1.33506 0.00000 0.00000 0.00000 -2.67012 0.00000 0.00000 -2.67012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.807 0.000 0.000 -504.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.698 0.000 0.000 3.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209861E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209861E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135084E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135084E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6262107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6262107E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969957E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7969957E-04 :DEN : DENSITY INTEGRALS = -14772.953227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49058 -0.49058 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46514 -1.46514 :VZERO:v0,v0c,v0x -1.44402 -0.49058 -0.95344 v5,v5c,v5x -1.44402 -0.49058 -0.95344 :VZERY:v0,v0c,v0x -2.44782 -1.46514 -0.98268 v5,v5c,v5x -2.44782 -1.46514 -0.98268 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4680276 -4.4680218 -4.3967090 -1.6281297 -1.6165283 :EIG00006: -0.7257908 -0.6071949 -0.6020149 -0.5757289 -0.4177775 :EIG00011: -0.4056807 -0.4041080 -0.3965788 -0.3712987 -0.3229435 :EIG00016: 0.3017085 0.3179604 0.3565229 0.4153783 0.4219185 :EIG00021: 0.4410232 0.4893435 0.4893723 0.5001300 0.5182795 :EIG00026: 0.5306882 0.5337656 0.5462000 0.5493056 0.5988447 :EIG00031: 0.6128078 0.6198216 0.8415893 0.8960956 0.9142960 :EIG00036: 0.9494785 0.9518653 0.9531302 0.9634419 0.9652303 :EIG00041: 0.9671850 0.9712724 0.9717422 0.9787253 0.9808086 :EIG00046: 0.9899843 0.9908724 0.9992995 1.0254224 1.0646661 :EIG00051: 1.1048523 1.1107800 1.1148983 1.1156121 1.1763700 :EIG00056: 1.2256091 1.2516872 1.3254941 1.5899126 1.6319154 :EIG00061: 1.6940191 1.7234554 1.8330382 1.8508228 1.8860676 :EIG00066: 1.9007907 1.9991936 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445701 0.492805 2.00000000 :BAN00023: 23 0.448491 0.498300 2.00000000 :BAN00024: 24 0.470403 0.514642 2.00000000 :BAN00025: 25 0.481058 0.559267 2.00000000 :BAN00026: 26 0.496323 0.560116 2.00000000 :BAN00027: 27 0.520433 0.587479 2.00000000 :BAN00028: 28 0.539588 0.610975 2.00000000 :BAN00029: 29 0.549306 0.630104 2.00000000 :BAN00030: 30 0.560577 0.632555 2.00000000 :BAN00031: 31 0.570274 0.676875 2.00000000 :BAN00032: 32 0.612685 0.862189 1.00000000 :BAN00033: 33 0.776828 0.933513 0.00000000 :BAN00034: 34 0.876843 0.938058 0.00000000 :BAN00035: 35 0.908870 0.941066 0.00000000 :BAN00036: 36 0.938711 0.956257 0.00000000 :BAN00037: 37 0.939982 0.959924 0.00000000 Energy to separate low and high energystates: 0.09715 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21100 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77052 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6402 0.0217 2.0269 4.1492 0.0000 1.8485 1.8541 1.2680 3.6696 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6595 6.0035 -4.4238 0.0475 -0.5779 0.0037 -0.5844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3163 0.1726 0.4670 8.5928 0.5762 0.0179 0.4595 :VZZ001: EFG INSIDE SPHERE 1 = -13.575468 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0308 0.3201 0.1413 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4188 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4273 0.2723 0.4319 0.3079 0.4379 0.1376 0.4528 :VZZ002: EFG INSIDE SPHERE 2 = -17.532312 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418233 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6298 3.7635 0.0191 0.0044 1.2015 1.2998 1.2623 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6231 0.0341 -0.5155 0.0029 -0.8918 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5209 3.7294 0.4261 0.0162 0.5622 0.0039 0.5353 VXX VYY VZZ UP TO R :VZZ003: 4.89387 -3.98792 -0.90595 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4513 3.6193 0.4535 0.0032 0.4867 0.0004 0.4844 :VZZ004: EFG INSIDE SPHERE 4 = -2.902059 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.000795 :SUM : SUM OF EIGENVALUES = -27.161423910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.863539405 = 78.7672295542 sum_i Sigma_oo(i)*n(i)/2= 354.289258316 *n/2= 355.598688648 :EORB -0.274528429825 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525161276 Ry :2S 001: 2S -77.226069568 Ry :2PP001: 2P* -67.542305375 Ry :2P 001: 2P -66.036133257 Ry :3S 001: 3S -7.577241515 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 481.021 0.000 0.000 481.021 :1S 002: 1S -2844.582310129 Ry :2S 002: 2S -451.567933015 Ry :2PP002: 2P* -425.782036694 Ry :2P 002: 2P -395.416761787 Ry :3S 002: 3S -95.573319066 Ry :3PP002: 3P* -84.707333683 Ry :3P 002: 3P -78.788853741 Ry :3DD002: 3D* -59.767034999 Ry :3D 002: 3D -58.500880163 Ry :4S 002: 4S -18.277967599 Ry :4PP002: 4P* -14.281017962 Ry :4P 002: 4P -13.023088870 Ry :4DD002: 4D* -6.474304528 Ry :4D 002: 4D -6.256130717 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446533999 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.433 0.000 0.000 -2.433 :1S 004: 1S -36.423463199 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.105186 0.000000 22630.619299 22637.724485 :RTO002: 2 491.555293 0.000000 537553.498580 538045.053873 :RTO003: 3 14.971881 0.000000 304.061466 319.033346 :RTO004: 4 15.190224 0.000000 304.078674 319.268898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7420414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0409589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3811777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4182331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99232 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7498943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3815393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175195 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002750 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0006182 for atom 3 spin 1) 0.0003424 :BIG check (qbig,qrms,qtot) 0.206D-03 0.294D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55517 DISTAN 0.0002400 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0003583 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.7947 Expected 0.1387 Next 0.2755 All 0.5768 :INFO : Bounds 0.200D+00 0.200D+00 0.363D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.121 RED 0.795 PRED 0.139 NEXT 0.276 :INFO : DMIXM and Projections 0.200D+00 0.276D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.885D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.313D-02 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7497972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415900 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176184 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.786 0.000 0.000 -23.786 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.265 0.000 0.000 1.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.786 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.786000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.265000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40217E+00 :EFG001: EFG = -13.85694 *10**21 V / m**2 V20 TOT/SRF= -12.00046 -0.17456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.92847 0.00000 0.00000 6.92847 0.00000 0.00000 0.00000 6.92847 0.00000 0.00000 6.92847 0.00000 0.00000 0.00000 -13.85694 0.00000 0.00000 -13.85694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16894E+00 :EFG002: EFG = -17.56668 *10**21 V / m**2 V20 TOT/SRF= -15.21319 -0.05595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78334 0.00000 0.00000 8.78334 0.00000 0.00000 0.00000 8.78334 0.00000 0.00000 8.78334 0.00000 0.00000 0.00000 -17.56668 0.00000 0.00000 -17.56668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70271E+00 :EFG003: EFG = 5.68317 *10**21 V / m**2 V20 TOT/SRF= -1.12796 -0.29896 V22 TOT/SRF= 5.03194 0.53415 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.68317 0.00000 0.00000 5.68317 0.00000 0.00000 0.00000 -4.38071 0.00000 0.00000 -4.38071 0.00000 0.00000 0.00000 -1.30246 0.00000 0.00000 -1.30246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54164 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80917E+00 :EFG004: EFG = -2.67281 *10**21 V / m**2 V20 TOT/SRF= -2.31472 0.15039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33640 0.00000 0.00000 1.33640 0.00000 0.00000 0.00000 1.33640 0.00000 0.00000 1.33640 0.00000 0.00000 0.00000 -2.67281 0.00000 0.00000 -2.67281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.880 0.000 0.000 -504.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.642 0.000 0.000 3.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210154E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210154E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6263119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6263119E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970857E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970857E-04 :DEN : DENSITY INTEGRALS = -14772.950838 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49046 -0.49046 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46515 -1.46515 :VZERO:v0,v0c,v0x -1.44391 -0.49046 -0.95345 v5,v5c,v5x -1.44391 -0.49046 -0.95345 :VZERY:v0,v0c,v0x -2.44782 -1.46515 -0.98267 v5,v5c,v5x -2.44782 -1.46515 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4679208 -4.4679149 -4.3965882 -1.6281739 -1.6165737 :EIG00006: -0.7256982 -0.6072044 -0.6018904 -0.5757494 -0.4178200 :EIG00011: -0.4057211 -0.4041442 -0.3966157 -0.3713272 -0.3229534 :EIG00016: 0.3018171 0.3180782 0.3565784 0.4154076 0.4220018 :EIG00021: 0.4411198 0.4893604 0.4894345 0.5001564 0.5182873 :EIG00026: 0.5307372 0.5338489 0.5462970 0.5493107 0.5988875 :EIG00031: 0.6129156 0.6198907 0.8415563 0.8960663 0.9142584 :EIG00036: 0.9494212 0.9518070 0.9530717 0.9633842 0.9651726 :EIG00041: 0.9671260 0.9712125 0.9716829 0.9786671 0.9807600 :EIG00046: 0.9899300 0.9908147 0.9992639 1.0253896 1.0646469 :EIG00051: 1.1048397 1.1107708 1.1148876 1.1156493 1.1763465 :EIG00056: 1.2256008 1.2516866 1.3255126 1.5899549 1.6319267 :EIG00061: 1.6940216 1.7234288 1.8330853 1.8508600 1.8860819 :EIG00066: 1.9008039 1.9992444 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445734 0.492831 2.00000000 :BAN00023: 23 0.448471 0.498393 2.00000000 :BAN00024: 24 0.470468 0.514707 2.00000000 :BAN00025: 25 0.481101 0.559246 2.00000000 :BAN00026: 26 0.496335 0.560099 2.00000000 :BAN00027: 27 0.520438 0.587594 2.00000000 :BAN00028: 28 0.539597 0.611069 2.00000000 :BAN00029: 29 0.549311 0.630206 2.00000000 :BAN00030: 30 0.560640 0.632656 2.00000000 :BAN00031: 31 0.570330 0.676935 2.00000000 :BAN00032: 32 0.612741 0.862320 1.00000000 :BAN00033: 33 0.776798 0.933460 0.00000000 :BAN00034: 34 0.876819 0.938002 0.00000000 :BAN00035: 35 0.908836 0.941010 0.00000000 :BAN00036: 36 0.938658 0.956204 0.00000000 :BAN00037: 37 0.939925 0.959873 0.00000000 Energy to separate low and high energystates: 0.09727 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21109 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2010 6.1761 8.6398 0.0217 2.0268 4.1493 0.0000 1.8499 1.8539 1.2694 3.6666 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6594 6.0035 -4.4237 0.0475 -0.5778 0.0037 -0.5843 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1705 0.2908 0.1727 0.4742 8.5923 0.5313 0.0179 0.4692 :VZZ001: EFG INSIDE SPHERE 1 = -13.495029 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4189 0.0122 -0.5452 0.0037 -0.5252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4487 0.2722 0.4513 0.3079 0.4590 0.1377 0.4746 :VZZ002: EFG INSIDE SPHERE 2 = -17.535268 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6298 3.7635 0.0191 0.0044 1.2017 1.2997 1.2622 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6230 0.0341 -0.5155 0.0029 -0.8919 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0341 0.5285 3.7294 0.4305 0.0162 0.5524 0.0039 0.5187 VXX VYY VZZ UP TO R :VZZ003: 4.87803 -3.98140 -0.89663 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.3726 3.6193 0.4866 0.0032 0.4350 0.0004 0.4521 :VZZ004: EFG INSIDE SPHERE 4 = -2.903677 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001242 :SUM : SUM OF EIGENVALUES = -27.158383850 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.914967401 = 78.772167536 sum_i Sigma_oo(i)*n(i)/2= 354.337330566 *n/2= 355.577666966 :EORB -0.26920347635 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525133725 Ry :2S 001: 2S -77.225996267 Ry :2PP001: 2P* -67.542238703 Ry :2P 001: 2P -66.036065883 Ry :3S 001: 3S -7.577129339 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 481.002 0.000 0.000 481.002 :1S 002: 1S -2844.582371390 Ry :2S 002: 2S -451.567999004 Ry :2PP002: 2P* -425.782101736 Ry :2P 002: 2P -395.416827168 Ry :3S 002: 3S -95.573391473 Ry :3PP002: 3P* -84.707405802 Ry :3P 002: 3P -78.788926073 Ry :3DD002: 3D* -59.767106661 Ry :3D 002: 3D -58.500951916 Ry :4S 002: 4S -18.278037779 Ry :4PP002: 4P* -14.281087600 Ry :4P 002: 4P -13.023157917 Ry :4DD002: 4D* -6.474372002 Ry :4D 002: 4D -6.256197965 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446360307 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.397 0.000 0.000 -2.397 :1S 004: 1S -36.423479585 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.108812 0.000000 22630.620409 22637.729221 :RTO002: 2 491.559314 0.000000 537553.498406 538045.057719 :RTO003: 3 14.972180 0.000000 304.061472 319.033652 :RTO004: 4 15.190288 0.000000 304.078686 319.268974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7424487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0406510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4182646 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99277 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7497972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0415900 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176184 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0007989 for atom 1 spin 1) 0.0003184 :BIG check (qbig,qrms,qtot) 0.266D-03 0.304D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55563 DISTAN 0.0001984 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0004757 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.1059 Expected 0.2755 Next 0.2163 All 1.2942 :INFO : Bounds 0.155D+00 0.200D+00 0.462D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 5.170 RED 1.106 PRED 0.276 NEXT 0.216 :INFO : DMIXM and Projections 0.155D+00 0.216D+00 :DIRP : |BROYD|= 0.443D-03 |PRATT|= 0.571D-03 ANGLE= 90.4 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.313D-02 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7497823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175974 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.681541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.878 0.000 0.000 -23.878 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.245 0.000 0.000 1.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.878 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.245000000 partial forces ------- La2CuO4.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40221E+00 :EFG001: EFG = -13.83970 *10**21 V / m**2 V20 TOT/SRF= -11.98553 -0.17448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 6.91985 0.00000 0.00000 6.91985 0.00000 0.00000 0.00000 6.91985 0.00000 0.00000 6.91985 0.00000 0.00000 0.00000 -13.83970 0.00000 0.00000 -13.83970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16893E+00 :EFG002: EFG = -17.56618 *10**21 V / m**2 V20 TOT/SRF= -15.21276 -0.05597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 8.78309 0.00000 0.00000 8.78309 0.00000 0.00000 0.00000 8.78309 0.00000 0.00000 8.78309 0.00000 0.00000 0.00000 -17.56618 0.00000 0.00000 -17.56618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70272E+00 :EFG003: EFG = 5.68719 *10**21 V / m**2 V20 TOT/SRF= -1.12984 -0.29890 V22 TOT/SRF= 5.03487 0.53408 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.68719 0.00000 0.00000 5.68719 0.00000 0.00000 0.00000 -4.38256 0.00000 0.00000 -4.38256 0.00000 0.00000 0.00000 -1.30463 0.00000 0.00000 -1.30463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.54120 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.67189 *10**21 V / m**2 V20 TOT/SRF= -2.31393 0.15037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33595 0.00000 0.00000 1.33595 0.00000 0.00000 0.00000 1.33595 0.00000 0.00000 1.33595 0.00000 0.00000 0.00000 -2.67189 0.00000 0.00000 -2.67189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.011 0.000 0.000 -504.011 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.559 0.000 0.000 3.559 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209896E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1209896E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6264129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6264129E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970115E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970115E-04 :DEN : DENSITY INTEGRALS = -14772.951785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49042 -0.49042 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46515 -1.46515 :VZERO:v0,v0c,v0x -1.44387 -0.49042 -0.95345 v5,v5c,v5x -1.44387 -0.49042 -0.95345 :VZERY:v0,v0c,v0x -2.44782 -1.46515 -0.98267 v5,v5c,v5x -2.44782 -1.46515 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 ------- La2CuO4.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.4675 E(BOTTOM)= -4.580 E(TOP)= -4.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.4700 E(BOTTOM)= 0.050 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6350 E(BOTTOM)= -2.340 E(TOP)= -0.930 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= -0.2700 E(BOTTOM)= -1.280 E(TOP)= 0.740 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL :E2_0002: E( 2)= 0.3800 E(BOTTOM)= 0.380 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5250 E(BOTTOM)= -1.700 E(TOP)= 0.650 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.4650 E(BOTTOM)= -1.630 E(TOP)= 0.700 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.10000 0.10000 0.10000 1 :RKM : MATRIX SIZE 844LOs: 58 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4678150 -4.4678091 -4.3965509 -1.6281837 -1.6165836 :EIG00006: -0.7256923 -0.6072133 -0.6018818 -0.5757598 -0.4178302 :EIG00011: -0.4057308 -0.4041536 -0.3966253 -0.3713356 -0.3229601 :EIG00016: 0.3018305 0.3180997 0.3565810 0.4154149 0.4220117 :EIG00021: 0.4411797 0.4893694 0.4894516 0.5001638 0.5182954 :EIG00026: 0.5307651 0.5338916 0.5463265 0.5493223 0.5988934 :EIG00031: 0.6129670 0.6199150 0.8415471 0.8960579 0.9142495 :EIG00036: 0.9494104 0.9517962 0.9530610 0.9633731 0.9651614 :EIG00041: 0.9671150 0.9712009 0.9716713 0.9786553 0.9807497 :EIG00046: 0.9899193 0.9908035 0.9992552 1.0253804 1.0646402 :EIG00051: 1.1048340 1.1107654 1.1148818 1.1156554 1.1763380 :EIG00056: 1.2255938 1.2516803 1.3255191 1.5899599 1.6319251 :EIG00061: 1.6940181 1.7234204 1.8330900 1.8508648 1.8860833 :EIG00066: 1.9008049 1.9992605 ******************************************************** :KPT : NUMBER OF K-POINTS: 99 ------- La2CuO4.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445750 0.492846 2.00000000 :BAN00023: 23 0.448461 0.498418 2.00000000 :BAN00024: 24 0.470470 0.514714 2.00000000 :BAN00025: 25 0.481101 0.559235 2.00000000 :BAN00026: 26 0.496337 0.560088 2.00000000 :BAN00027: 27 0.520437 0.587599 2.00000000 :BAN00028: 28 0.539614 0.611133 2.00000000 :BAN00029: 29 0.549322 0.630245 2.00000000 :BAN00030: 30 0.560659 0.632694 2.00000000 :BAN00031: 31 0.570332 0.676959 2.00000000 :BAN00032: 32 0.612757 0.862381 1.00000000 :BAN00033: 33 0.776790 0.933449 0.00000000 :BAN00034: 34 0.876811 0.937990 0.00000000 :BAN00035: 35 0.908826 0.941000 0.00000000 :BAN00036: 36 0.938647 0.956194 0.00000000 :BAN00037: 37 0.939913 0.959862 0.00000000 Energy to separate low and high energystates: 0.09729 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.21114 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.77143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.043610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2009 6.1761 8.6400 0.0217 2.0268 4.1493 0.0000 1.8474 1.8572 1.2659 3.6694 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0305 -0.6594 6.0035 -4.4236 0.0474 -0.5778 0.0037 -0.5842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1704 0.3333 0.1727 0.4748 8.5925 0.5149 0.0179 0.4843 :VZZ001: EFG INSIDE SPHERE 1 = -13.459576 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.384112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0309 0.3201 0.1414 1.6888 3.3421 0.0000 0.0938 0.0597 0.0441 0.1225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8446 -1.6096 4.7586 -0.4189 0.0122 -0.5452 0.0037 -0.5253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0420 0.4610 0.2722 0.4731 0.3079 0.4588 0.1377 0.4754 :VZZ002: EFG INSIDE SPHERE 2 = -17.535648 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.418090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6297 3.7634 0.0190 0.0044 1.2015 1.2997 1.2622 0.0026 0.0051 0.0048 0.0048 0.0017 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.6230 0.0341 -0.5155 0.0029 -0.8919 0.0005 -1.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0340 0.5393 3.7293 0.4554 0.0162 0.5265 0.0039 0.4709 VXX VYY VZZ UP TO R :VZZ003: 4.88680 -3.98634 -0.90047 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.305257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6597 0.0061 0.0009 1.2557 2.4040 0.0000 0.0032 0.0009 0.0003 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6238 -0.5367 0.0404 -0.4515 0.0029 -0.5179 0.0005 -0.5531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0146 0.4939 3.6193 0.4694 0.0032 0.5073 0.0004 0.5030 :VZZ004: EFG INSIDE SPHERE 4 = -2.903331 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001071 :SUM : SUM OF EIGENVALUES = -27.157978333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 351.899438678 = 78.7708765065 sum_i Sigma_oo(i)*n(i)/2= 354.323606329 *n/2= 355.63085626 :EORB -0.274254157871 ------- La2CuO4.scfc -------- 1.ATOM Cu 5 CORE STATES :1S 001: 1S -649.525031856 Ry :2S 001: 2S -77.225897886 Ry :2PP001: 2P* -67.542139651 Ry :2P 001: 2P -66.035966905 Ry :3S 001: 3S -7.577045026 Ry 2.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 480.187 0.000 0.000 480.187 :1S 002: 1S -2844.582384108 Ry :2S 002: 2S -451.568011648 Ry :2PP002: 2P* -425.782114384 Ry :2P 002: 2P -395.416839813 Ry :3S 002: 3S -95.573403944 Ry :3PP002: 3P* -84.707418287 Ry :3P 002: 3P -78.788938537 Ry :3DD002: 3D* -59.767119168 Ry :3D 002: 3D -58.500964418 Ry :4S 002: 4S -18.278049490 Ry :4PP002: 4P* -14.281099290 Ry :4P 002: 4P -13.023169574 Ry :4DD002: 4D* -6.474383575 Ry :4D 002: 4D -6.256209523 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.446365485 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 2.389 0.000 0.000 -2.389 :1S 004: 1S -36.423491963 Ry ------- La2CuO4.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.105511 0.000000 22630.619963 22637.725474 :RTO002: 2 491.559618 0.000000 537553.498502 538045.058120 :RTO003: 3 14.971312 0.000000 304.061472 319.032784 :RTO004: 4 15.190207 0.000000 304.078685 319.268892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 11.7425255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 27.0407092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.3813330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4180903 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 175.00000 174.99260 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 11.7497823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 27.0416671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.4175974 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0008778 for atom 1 spin 1) 0.0002886 :BIG check (qbig,qrms,qtot) 0.293D-03 0.288D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.55554 DISTAN 0.0001870 :CHARG: CLM CHARGE TOTAL 5.20014 DISTAN 0.0003207 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.8193 Expected 0.2163 Next 0.2912 All 0.6844 :INFO : Bounds 0.226D+00 0.200D+00 0.343D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.108 RED 0.819 PRED 0.216 NEXT 0.291 :INFO : DMIXM and Projections 0.200D+00 0.291D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.688D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.277D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 11.7499448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 27.0414237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.3814248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.4176650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.3052259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 175.00000 175.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -37903.687161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.824 0.000 0.000 -23.824 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 1.170 0.000 0.000 1.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.824 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 1.170 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 1.170000000 partial forces