------- URS.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42662E+00 :EFG001: EFG = -38.84642 *10**21 V / m**2 V20 TOT/SRF= -33.64199 -0.02874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.42321 0.00000 0.00000 19.42321 0.00000 0.00000 0.00000 19.42321 0.00000 0.00000 19.42321 0.00000 0.00000 0.00000 -38.84642 0.00000 0.00000 -38.84642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71509E+00 :EFG002: EFG = 4.37671 *10**21 V / m**2 V20 TOT/SRF= 3.79034 -0.05807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18836 0.00000 0.00000 -2.18836 0.00000 0.00000 0.00000 -2.18836 0.00000 0.00000 -2.18836 0.00000 0.00000 0.00000 4.37671 0.00000 0.00000 4.37671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57131E+00 :EFG003: EFG = 1.20194 *10**21 V / m**2 V20 TOT/SRF= 1.04091 0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60097 0.00000 0.00000 -0.60097 0.00000 0.00000 0.00000 -0.60097 0.00000 0.00000 -0.60097 0.00000 0.00000 0.00000 1.20194 0.00000 0.00000 1.20194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.344 0.000 0.000 294.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2902911E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2902911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564206E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499372E-03 :DEN : DENSITY INTEGRALS = -28627.879662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55290 -0.55290 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62087 -1.62087 :VZERO:v0,v0c,v0x -1.38491 -0.55290 -0.83201 v5,v5c,v5x -1.38491 -0.55290 -0.83201 :VZERY:v0,v0c,v0x -2.53973 -1.62087 -0.91886 v5,v5c,v5x -2.53973 -1.62087 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4379467 -4.4347120 -2.3101749 -2.2465446 -2.2465446 :EIG00006: -2.2324878 -2.2291499 -2.2291499 -2.2280496 -0.4999153 :EIG00011: -0.4886999 -0.4886999 0.0893880 0.3183163 0.4248629 :EIG00016: 0.5758484 0.5766806 0.5766806 0.7375766 0.7375766 :EIG00021: 0.7513921 0.7610927 0.8062812 0.8097093 0.8147457 :EIG00026: 0.8147457 0.8639438 0.8846117 0.8846117 0.9290267 :EIG00031: 0.9507225 0.9616370 0.9616370 0.9764797 0.9803738 :EIG00036: 1.1088107 1.1774357 1.1774357 1.2043440 1.2530126 :EIG00041: 1.3783005 1.4275206 1.4275206 1.5010168 1.6076048 :EIG00046: 1.6076048 1.6640482 1.6807123 1.7099729 1.7099729 :EIG00051: 1.8284793 1.8565559 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4379467 -4.4379467 -4.4347120 -4.4347120 -2.3996421 -2.3996421 -2.3904185 -2.3904185 -2.3101749 -2.3101749 -2.1682856 -2.1682856 -2.1549288 -2.1549288 -2.1521328 -2.1521328 -2.1492913 -2.1492913 -0.8439237 -0.8439237 -0.3318503 -0.3318503 -0.3208740 -0.3208740 0.0893875 0.0893875 0.3182921 0.3182921 0.4247322 0.4247322 0.5721720 0.5721720 0.5753870 0.5753870 0.5837667 0.5837667 0.7364659 0.7364659 0.7377414 0.7377414 0.7504237 0.7504237 0.7653769 0.7653769 0.8032327 0.8032327 0.8055882 0.8055882 0.8160020 0.8160020 0.8195189 0.8195189 0.8649631 0.8649631 0.8667654 0.8667654 0.8835482 0.8835482 0.9236114 0.9236114 0.9412485 0.9412485 0.9564465 0.9564465 0.9764718 0.9764718 0.9848268 0.9848268 0.9951731 0.9951731 1.1088983 1.1088983 1.1760560 1.1760560 1.1833874 1.1833874 1.2031556 1.2031556 1.2527306 1.2527306 1.3786952 1.3786952 1.4226173 1.4226173 1.4350965 1.4350965 1.4994274 1.4994274 1.5885115 1.5885115 1.6291508 1.6291508 1.6643092 1.6643092 1.6901486 1.6901486 1.7075304 1.7075304 1.7120869 1.7120869 1.8304556 1.8304556 1.8569955 1.8569955 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725827 0.856911 1.00000000 :BAN00049: 49 0.753776 0.874755 1.00000000 :BAN00050: 50 0.753776 0.874755 1.00000000 :BAN00051: 51 0.802858 0.907498 0.99146771 :BAN00052: 52 0.802858 0.907498 0.99146771 :BAN00053: 53 0.840986 0.914020 0.92288418 :BAN00054: 54 0.840986 0.914020 0.92288415 :BAN00055: 55 0.866765 0.930850 0.08464091 :BAN00056: 56 0.866765 0.930850 0.08464091 :BAN00057: 57 0.883548 0.955167 0.00100722 :BAN00058: 58 0.883548 0.955167 0.00100722 :BAN00059: 59 0.909372 0.964953 0.00000000 :BAN00060: 60 0.909372 0.964953 0.00000000 :BAN00061: 61 0.939262 0.972041 0.00000000 :BAN00062: 62 0.939262 0.972041 0.00000000 :BAN00063: 63 0.956446 0.978462 0.00000000 Energy to separate low and high energystates: 0.37473 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38988 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.427615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0428 5.3426 0.6716 2.3659 0.9506 1.8473 0.0000 0.0937 0.0900 0.1478 0.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2934 5.0933 -0.5073 0.0344 0.2484 0.0096 0.2727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0875 0.6281 0.2493 0.6775 0.6372 0.6751 2.3563 0.8790 :VZZ001: EFG INSIDE SPHERE 1 = -42.936931 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.424009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2969 6.2588 5.8336 0.0292 1.0853 2.2128 0.0000 1.0114 1.4193 0.8260 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2138 5.9899 -2.2091 0.1918 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2024 0.6325 0.2689 0.6997 5.6418 0.6820 0.0242 0.6804 :VZZ002: EFG INSIDE SPHERE 2 = 4.616127 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.141501 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8448 1.0981 0.1731 0.0204 0.3600 0.7556 0.0000 0.0412 0.0323 0.0432 0.0640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2356 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0657 0.6906 1.0487 0.6567 0.1656 0.7008 0.0187 0.6983 :VZZ003: EFG INSIDE SPHERE 3 = 1.179397 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999989 :SUM : SUM OF EIGENVALUES = -66.291023416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.16641868238 = 8.37746769708 sum_i Sigma_oo(i)*n(i)/2= 9.13486242106 *n/2= 9.83812267658 :EORB -0.269865289696 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645912674 Ry :2S 001: 2S -1588.832870842 Ry :2PP001: 2P* -1531.564758639 Ry :2P 001: 2P -1250.076402517 Ry :3S 001: 3S -400.221779683 Ry :3PP001: 3P* -374.292966524 Ry :3P 001: 3P -309.431621671 Ry :3DD001: 3D* -268.564348972 Ry :3D 001: 3D -255.414390749 Ry :4S 001: 4S -101.151391814 Ry :4PP001: 4P* -89.487918167 Ry :4P 001: 4P -72.578396429 Ry :4DD001: 4D* -54.060152980 Ry :4D 001: 4D -50.952433374 Ry :5S 001: 5S -21.596196157 Ry :5PP001: 5P* -17.076793926 Ry :5P 001: 5P -13.075805968 Ry :4FF001: 4F* -26.624210383 Ry :4F 001: 4F -25.814652432 Ry :5DD001: 5D* -6.472252356 Ry :5D 001: 5D -5.877125161 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378875003 Ry :2S 002: 2S -230.499200708 Ry :2PP002: 2P* -212.889693854 Ry :2P 002: 2P -203.267066822 Ry :3S 002: 3S -39.633790373 Ry :3PP002: 3P* -32.803741753 Ry :3P 002: 3P -31.170868378 Ry :3DD002: 3D* -19.086715372 Ry :3D 002: 3D -18.768553957 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.062 0.000 0.000 -297.062 :1S 003: 1S -129.926639131 Ry :2S 003: 2S -8.940543837 Ry :2PP003: 2P* -5.741173341 Ry :2P 003: 2P -5.693704363 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.983581 0.000000 7235107.820544 7238617.804125 :RTO002: 2 363.237826 0.000000 108207.120846 108570.358672 :RTO003: 3 7.420032 0.000000 1886.237609 1893.657641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4413402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4250965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4240082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1389812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99242 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4625466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0172787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010196 :DIS : CHARGE DISTANCE ( 0.0172787 for atom 1 spin 1) 0.0045242 :BIG check (qbig,qrms,qtot) 0.576D-02 0.553D-02 0.452D-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 12.25026 DISTAN 0.0009821 :CHARG: CLM CHARGE TOTAL 13.40254 DISTAN 0.0043154 :REDuction and DMIX in Broyd: 1.0885 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4622061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4058052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.167948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.718 0.000 0.000 -2.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.718000000 partial forces ------- URS.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42669E+00 :EFG001: EFG = -38.94892 *10**21 V / m**2 V20 TOT/SRF= -33.73076 -0.02906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.47446 0.00000 0.00000 19.47446 0.00000 0.00000 0.00000 19.47446 0.00000 0.00000 19.47446 0.00000 0.00000 0.00000 -38.94892 0.00000 0.00000 -38.94892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71505E+00 :EFG002: EFG = 4.38090 *10**21 V / m**2 V20 TOT/SRF= 3.79397 -0.05804 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.19045 0.00000 0.00000 -2.19045 0.00000 0.00000 0.00000 -2.19045 0.00000 0.00000 -2.19045 0.00000 0.00000 0.00000 4.38090 0.00000 0.00000 4.38090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57126E+00 :EFG003: EFG = 1.20175 *10**21 V / m**2 V20 TOT/SRF= 1.04075 0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60088 0.00000 0.00000 -0.60088 0.00000 0.00000 0.00000 -0.60088 0.00000 0.00000 -0.60088 0.00000 0.00000 0.00000 1.20175 0.00000 0.00000 1.20175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.599 0.000 0.000 294.599 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2896959E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2896959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564326E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500020E-03 :DEN : DENSITY INTEGRALS = -28627.927236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55291 -0.55291 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62081 -1.62081 :VZERO:v0,v0c,v0x -1.38491 -0.55291 -0.83199 v5,v5c,v5x -1.38491 -0.55291 -0.83199 :VZERY:v0,v0c,v0x -2.53967 -1.62081 -0.91886 v5,v5c,v5x -2.53967 -1.62081 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380031 -4.4347684 -2.3098420 -2.2465973 -2.2465973 :EIG00006: -2.2325444 -2.2292029 -2.2292029 -2.2281063 -0.4995425 :EIG00011: -0.4885235 -0.4885235 0.0893509 0.3182794 0.4248360 :EIG00016: 0.5758116 0.5766481 0.5766481 0.7375364 0.7375364 :EIG00021: 0.7514167 0.7611144 0.8062802 0.8096759 0.8147634 :EIG00026: 0.8147634 0.8639020 0.8848319 0.8848319 0.9293639 :EIG00031: 0.9511677 0.9619924 0.9619924 0.9764320 0.9806303 :EIG00036: 1.1088496 1.1774813 1.1774813 1.2044366 1.2530445 :EIG00041: 1.3783058 1.4276130 1.4276130 1.5009995 1.6075934 :EIG00046: 1.6075934 1.6640696 1.6807055 1.7099379 1.7099379 :EIG00051: 1.8284888 1.8565425 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380031 -4.4380031 -4.4347684 -4.4347684 -2.3996967 -2.3996967 -2.3904734 -2.3904734 -2.3098420 -2.3098420 -2.1683379 -2.1683379 -2.1549840 -2.1549840 -2.1521879 -2.1521879 -2.1493440 -2.1493440 -0.8436466 -0.8436466 -0.3315663 -0.3315663 -0.3207117 -0.3207117 0.0893504 0.0893504 0.3182552 0.3182552 0.4247053 0.4247053 0.5721395 0.5721395 0.5753502 0.5753502 0.5837356 0.5837356 0.7364279 0.7364279 0.7376986 0.7376986 0.7504531 0.7504531 0.7654032 0.7654032 0.8032270 0.8032270 0.8055886 0.8055886 0.8160140 0.8160140 0.8195143 0.8195143 0.8649221 0.8649221 0.8669893 0.8669893 0.8838479 0.8838479 0.9239093 0.9239093 0.9415767 0.9415767 0.9568055 0.9568055 0.9764357 0.9764357 0.9851945 0.9851945 0.9954617 0.9954617 1.1089370 1.1089370 1.1760983 1.1760983 1.1834408 1.1834408 1.2032498 1.2032498 1.2527610 1.2527610 1.3787011 1.3787011 1.4227096 1.4227096 1.4351878 1.4351878 1.4994115 1.4994115 1.5884998 1.5884998 1.6291360 1.6291360 1.6643309 1.6643309 1.6901434 1.6901434 1.7074966 1.7074966 1.7120510 1.7120510 1.8304647 1.8304647 1.8569820 1.8569820 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725792 0.857097 1.00000000 :BAN00049: 49 0.753758 0.874886 1.00000000 :BAN00050: 50 0.753758 0.874886 1.00000000 :BAN00051: 51 0.802856 0.907735 0.99144432 :BAN00052: 52 0.802856 0.907735 0.99144432 :BAN00053: 53 0.841000 0.914261 0.92261485 :BAN00054: 54 0.841000 0.914261 0.92261483 :BAN00055: 55 0.866989 0.930894 0.08495059 :BAN00056: 56 0.866989 0.930894 0.08495058 :BAN00057: 57 0.883848 0.955399 0.00099026 :BAN00058: 58 0.883848 0.955399 0.00099026 :BAN00059: 59 0.909680 0.965265 0.00000000 :BAN00060: 60 0.909680 0.965265 0.00000000 :BAN00061: 61 0.939519 0.972246 0.00000000 :BAN00062: 62 0.939519 0.972246 0.00000000 :BAN00063: 63 0.956805 0.978766 0.00000000 Energy to separate low and high energystates: 0.37471 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39012 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.409497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0428 5.3429 0.6729 2.3461 0.9506 1.8477 0.0000 0.0937 0.0902 0.1487 0.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2931 5.0930 -0.5071 0.0344 0.2483 0.0095 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0875 0.6290 0.2499 0.6781 0.6385 0.6756 2.3365 0.8773 :VZZ001: EFG INSIDE SPHERE 1 = -40.736964 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.426853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2596 5.8356 0.0292 1.0858 2.2131 0.0000 1.0114 1.4202 0.8259 2.4670 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9899 -2.2092 0.1918 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6346 0.2697 0.7001 5.6437 0.6817 0.0242 0.6803 :VZZ002: EFG INSIDE SPHERE 2 = 4.465951 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142469 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0987 0.1733 0.0204 0.3601 0.7561 0.0000 0.0413 0.0323 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7792 0.2355 0.0495 0.0575 0.0075 -0.6204 0.0017 -1.2328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0657 0.6911 1.0492 0.6572 0.1659 0.7007 0.0187 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.185869 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999978 :SUM : SUM OF EIGENVALUES = -66.300897136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.16272721044 = 8.36760218946 sum_i Sigma_oo(i)*n(i)/2= 9.12166402882 *n/2= 9.81679864229 :EORB -0.268569320153 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645181983 Ry :2S 001: 2S -1588.832138423 Ry :2PP001: 2P* -1531.564026611 Ry :2P 001: 2P -1250.075670173 Ry :3S 001: 3S -400.221055303 Ry :3PP001: 3P* -374.292240708 Ry :3P 001: 3P -309.430899745 Ry :3DD001: 3D* -268.563622609 Ry :3D 001: 3D -255.413665279 Ry :4S 001: 4S -101.150716195 Ry :4PP001: 4P* -89.487242132 Ry :4P 001: 4P -72.577729906 Ry :4DD001: 4D* -54.059485377 Ry :4D 001: 4D -50.951768517 Ry :5S 001: 5S -21.595605545 Ry :5PP001: 5P* -17.076211354 Ry :5P 001: 5P -13.075246991 Ry :4FF001: 4F* -26.623540935 Ry :4F 001: 4F -25.813984419 Ry :5DD001: 5D* -6.471723661 Ry :5D 001: 5D -5.876605600 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378950822 Ry :2S 002: 2S -230.499273879 Ry :2PP002: 2P* -212.889767560 Ry :2P 002: 2P -203.267140411 Ry :3S 002: 3S -39.633857754 Ry :3PP002: 3P* -32.803809286 Ry :3P 002: 3P -31.170935707 Ry :3DD002: 3D* -19.086783219 Ry :3D 002: 3D -18.768621735 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.252 0.000 0.000 -297.252 :1S 003: 1S -129.926710505 Ry :2S 003: 2S -8.940612199 Ry :2PP003: 2P* -5.741241900 Ry :2P 003: 2P -5.693772909 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.823418 0.000000 7235107.707217 7238617.530635 :RTO002: 2 363.246510 0.000000 108207.121193 108570.367703 :RTO003: 3 7.421040 0.000000 1886.237637 1893.658677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4518240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4069773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4268521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99240 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4622061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4058052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0017028 for atom 1 spin 1) 0.0006579 :BIG check (qbig,qrms,qtot) 0.568D-03 0.631D-03 0.658D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25018 DISTAN 0.0004165 :CHARG: CLM CHARGE TOTAL 13.40254 DISTAN 0.0013738 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.606D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.3750 Expected 1.0000 Next 0.8043 All 0.3208 :INFO : Bounds 0.500D-01 0.200D+00 0.124D+00 0.500D-01 :DIRM : MEMORY 1/8 RESCALE 6.060 RED 0.375 PRED 1.000 NEXT 0.804 :INFO : DMIXM and Projections 0.500D-01 0.804D+00 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.591D-03 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.311D-02 |PRATT|= 0.319D-02 ANGLE= 14.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4621163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.177825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.653 0.000 0.000 -2.653 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.653 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.653000000 partial forces ------- URS.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42666E+00 :EFG001: EFG = -39.03565 *10**21 V / m**2 V20 TOT/SRF= -33.80586 -0.02936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.51782 0.00000 0.00000 19.51782 0.00000 0.00000 0.00000 19.51782 0.00000 0.00000 19.51782 0.00000 0.00000 0.00000 -39.03565 0.00000 0.00000 -39.03565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71509E+00 :EFG002: EFG = 4.38068 *10**21 V / m**2 V20 TOT/SRF= 3.79378 -0.05797 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.19034 0.00000 0.00000 -2.19034 0.00000 0.00000 0.00000 -2.19034 0.00000 0.00000 -2.19034 0.00000 0.00000 0.00000 4.38068 0.00000 0.00000 4.38068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57125E+00 :EFG003: EFG = 1.20173 *10**21 V / m**2 V20 TOT/SRF= 1.04073 0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60087 0.00000 0.00000 -0.60087 0.00000 0.00000 0.00000 -0.60087 0.00000 0.00000 -0.60087 0.00000 0.00000 0.00000 1.20173 0.00000 0.00000 1.20173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 295.008 0.000 0.000 295.008 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2894109E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2894109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500211E-03 :DEN : DENSITY INTEGRALS = -28627.927289 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55306 -0.55306 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62077 -1.62077 :VZERO:v0,v0c,v0x -1.38504 -0.55306 -0.83198 v5,v5c,v5x -1.38504 -0.55306 -0.83198 :VZERY:v0,v0c,v0x -2.53963 -1.62077 -0.91886 v5,v5c,v5x -2.53963 -1.62077 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4379246 -4.4346898 -2.3098927 -2.2465205 -2.2465205 :EIG00006: -2.2324754 -2.2291257 -2.2291257 -2.2280372 -0.4994599 :EIG00011: -0.4886310 -0.4886310 0.0893490 0.3183146 0.4248518 :EIG00016: 0.5758670 0.5766711 0.5766711 0.7375684 0.7375684 :EIG00021: 0.7514316 0.7611505 0.8062159 0.8096966 0.8147985 :EIG00026: 0.8147985 0.8639661 0.8847611 0.8847611 0.9293132 :EIG00031: 0.9512144 0.9619461 0.9619461 0.9765025 0.9806050 :EIG00036: 1.1087726 1.1774380 1.1774380 1.2044342 1.2530619 :EIG00041: 1.3783286 1.4276290 1.4276290 1.5010555 1.6076140 :EIG00046: 1.6076140 1.6640696 1.6807171 1.7099462 1.7099462 :EIG00051: 1.8284446 1.8565636 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4379246 -4.4379246 -4.4346898 -4.4346898 -2.3996210 -2.3996210 -2.3903979 -2.3903979 -2.3098927 -2.3098927 -2.1682617 -2.1682617 -2.1549132 -2.1549132 -2.1521167 -2.1521167 -2.1492672 -2.1492672 -0.8436922 -0.8436922 -0.3315495 -0.3315495 -0.3208144 -0.3208144 0.0893486 0.0893486 0.3182904 0.3182904 0.4247211 0.4247211 0.5721625 0.5721625 0.5754056 0.5754056 0.5837582 0.5837582 0.7364581 0.7364581 0.7377329 0.7377329 0.7504667 0.7504667 0.7654397 0.7654397 0.8032520 0.8032520 0.8055241 0.8055241 0.8160516 0.8160516 0.8195421 0.8195421 0.8649858 0.8649858 0.8668953 0.8668953 0.8838297 0.8838297 0.9238478 0.9238478 0.9415507 0.9415507 0.9567894 0.9567894 0.9765050 0.9765050 0.9851769 0.9851769 0.9954350 0.9954350 1.1088604 1.1088604 1.1760606 1.1760606 1.1833908 1.1833908 1.2032486 1.2032486 1.2527771 1.2527771 1.3787238 1.3787238 1.4227258 1.4227258 1.4352034 1.4352034 1.4994661 1.4994661 1.5885199 1.5885199 1.6291564 1.6291564 1.6643308 1.6643308 1.6901568 1.6901568 1.7075041 1.7075041 1.7120597 1.7120597 1.8304210 1.8304210 1.8570031 1.8570031 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725826 0.857119 1.00000000 :BAN00049: 49 0.753798 0.874911 1.00000000 :BAN00050: 50 0.753798 0.874911 1.00000000 :BAN00051: 51 0.802898 0.907700 0.99138706 :BAN00052: 52 0.802898 0.907700 0.99138706 :BAN00053: 53 0.840993 0.914161 0.92259982 :BAN00054: 54 0.840993 0.914161 0.92259979 :BAN00055: 55 0.866895 0.930915 0.08503982 :BAN00056: 56 0.866895 0.930915 0.08503982 :BAN00057: 57 0.883830 0.955418 0.00097331 :BAN00058: 58 0.883830 0.955418 0.00097331 :BAN00059: 59 0.909626 0.965205 0.00000000 :BAN00060: 60 0.909626 0.965205 0.00000000 :BAN00061: 61 0.939487 0.972162 0.00000000 :BAN00062: 62 0.939487 0.972162 0.00000000 :BAN00063: 63 0.956789 0.978797 0.00000000 Energy to separate low and high energystates: 0.37472 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39007 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.407426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0428 5.3431 0.6735 2.3432 0.9506 1.8479 0.0000 0.0937 0.0902 0.1490 0.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2931 5.0931 -0.5071 0.0344 0.2483 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0875 0.6293 0.2501 0.6779 0.6391 0.6754 2.3337 0.8775 :VZZ001: EFG INSIDE SPHERE 1 = -40.474255 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.426237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2598 5.8348 0.0292 1.0860 2.2131 0.0000 1.0112 1.4203 0.8257 2.4667 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2138 5.9899 -2.2091 0.1918 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6337 0.2698 0.7003 5.6430 0.6818 0.0242 0.6803 :VZZ002: EFG INSIDE SPHERE 2 = 4.429267 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142695 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0989 0.1734 0.0204 0.3601 0.7562 0.0000 0.0413 0.0323 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7792 0.2355 0.0495 0.0575 0.0075 -0.6203 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6913 1.0494 0.6572 0.1659 0.7009 0.0187 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.187290 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999985 :SUM : SUM OF EIGENVALUES = -66.297159349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.18959926942 = 8.37894148389 sum_i Sigma_oo(i)*n(i)/2= 9.14813414888 *n/2= 9.82220465168 :EORB -0.26699159447 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645307530 Ry :2S 001: 2S -1588.832258972 Ry :2PP001: 2P* -1531.564148452 Ry :2P 001: 2P -1250.075790776 Ry :3S 001: 3S -400.221164717 Ry :3PP001: 3P* -374.292351170 Ry :3P 001: 3P -309.431008036 Ry :3DD001: 3D* -268.563733477 Ry :3D 001: 3D -255.413775493 Ry :4S 001: 4S -101.150807008 Ry :4PP001: 4P* -89.487333167 Ry :4P 001: 4P -72.577817793 Ry :4DD001: 4D* -54.059573726 Ry :4D 001: 4D -50.951855968 Ry :5S 001: 5S -21.595675528 Ry :5PP001: 5P* -17.076280378 Ry :5P 001: 5P -13.075313261 Ry :4FF001: 4F* -26.623629555 Ry :4F 001: 4F -25.814072589 Ry :5DD001: 5D* -6.471787313 Ry :5D 001: 5D -5.876668471 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378841102 Ry :2S 002: 2S -230.499166070 Ry :2PP002: 2P* -212.889659169 Ry :2P 002: 2P -203.267032143 Ry :3S 002: 3S -39.633759214 Ry :3PP002: 3P* -32.803710516 Ry :3P 002: 3P -31.170837274 Ry :3DD002: 3D* -19.086683830 Ry :3D 002: 3D -18.768522463 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.544 0.000 0.000 -297.544 :1S 003: 1S -129.926706614 Ry :2S 003: 2S -8.940610616 Ry :2PP003: 2P* -5.741240158 Ry :2P 003: 2P -5.693771176 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.858155 0.000000 7235107.740345 7238617.598500 :RTO002: 2 363.242931 0.000000 108207.120713 108570.363643 :RTO003: 3 7.421326 0.000000 1886.237616 1893.658942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4546814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4049066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4262363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1401748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99241 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4621163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260909 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001371 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001772 :DIS : CHARGE DISTANCE ( 0.0006132 for atom 1 spin 1) 0.0002483 :BIG check (qbig,qrms,qtot) 0.204D-03 0.218D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25018 DISTAN 0.0003407 :CHARG: CLM CHARGE TOTAL 13.40254 DISTAN 0.0012148 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8518 Expected 0.8043 Next 0.9077 All 0.8821 :INFO : Bounds 0.567D-01 0.200D+00 0.110D+00 0.567D-01 :DIRM : MEMORY 2/8 RESCALE 6.003 RED 0.852 PRED 0.804 NEXT 0.908 :INFO : DMIXM and Projections 0.567D-01 0.908D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.543D-03 ANGLE= 173.6 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.319D-02 ANGLE= 174.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4620905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.173988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.536 0.000 0.000 -2.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.536000000 partial forces ------- URS.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42666E+00 :EFG001: EFG = -39.00427 *10**21 V / m**2 V20 TOT/SRF= -33.77869 -0.02925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.50214 0.00000 0.00000 19.50214 0.00000 0.00000 0.00000 19.50214 0.00000 0.00000 19.50214 0.00000 0.00000 0.00000 -39.00427 0.00000 0.00000 -39.00427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71508E+00 :EFG002: EFG = 4.38151 *10**21 V / m**2 V20 TOT/SRF= 3.79450 -0.05798 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.19076 0.00000 0.00000 -2.19076 0.00000 0.00000 0.00000 -2.19076 0.00000 0.00000 -2.19076 0.00000 0.00000 0.00000 4.38151 0.00000 0.00000 4.38151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57125E+00 :EFG003: EFG = 1.20172 *10**21 V / m**2 V20 TOT/SRF= 1.04072 0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60086 0.00000 0.00000 -0.60086 0.00000 0.00000 0.00000 -0.60086 0.00000 0.00000 -0.60086 0.00000 0.00000 0.00000 1.20172 0.00000 0.00000 1.20172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.949 0.000 0.000 294.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2895144E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2895144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500291E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500291E-03 :DEN : DENSITY INTEGRALS = -28627.931148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55301 -0.55301 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62078 -1.62078 :VZERO:v0,v0c,v0x -1.38500 -0.55301 -0.83198 v5,v5c,v5x -1.38500 -0.55301 -0.83198 :VZERY:v0,v0c,v0x -2.53964 -1.62078 -0.91886 v5,v5c,v5x -2.53964 -1.62078 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4379302 -4.4346955 -2.3098689 -2.2465270 -2.2465270 :EIG00006: -2.2324798 -2.2291322 -2.2291322 -2.2280416 -0.4994911 :EIG00011: -0.4885885 -0.4885885 0.0893480 0.3183075 0.4248481 :EIG00016: 0.5758601 0.5766703 0.5766703 0.7375640 0.7375640 :EIG00021: 0.7514350 0.7611404 0.8062357 0.8096941 0.8147931 :EIG00026: 0.8147931 0.8639594 0.8847922 0.8847922 0.9293386 :EIG00031: 0.9512005 0.9619703 0.9619703 0.9764954 0.9806252 :EIG00036: 1.1087991 1.1774578 1.1774578 1.2044308 1.2530575 :EIG00041: 1.3783282 1.4276269 1.4276269 1.5010459 1.6076098 :EIG00046: 1.6076098 1.6640706 1.6807100 1.7099430 1.7099430 :EIG00051: 1.8284622 1.8565578 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4379302 -4.4379302 -4.4346955 -4.4346955 -2.3996269 -2.3996269 -2.3904037 -2.3904037 -2.3098689 -2.3098689 -2.1682682 -2.1682682 -2.1549182 -2.1549182 -2.1521218 -2.1521218 -2.1492737 -2.1492737 -0.8436727 -0.8436727 -0.3315556 -0.3315556 -0.3207745 -0.3207745 0.0893475 0.0893475 0.3182833 0.3182833 0.4247174 0.4247174 0.5721614 0.5721614 0.5753987 0.5753987 0.5837580 0.5837580 0.7364537 0.7364537 0.7377285 0.7377285 0.7504706 0.7504706 0.7654296 0.7654296 0.8032482 0.8032482 0.8055440 0.8055440 0.8160460 0.8160460 0.8195381 0.8195381 0.8649791 0.8649791 0.8669365 0.8669365 0.8838401 0.8838401 0.9238786 0.9238786 0.9415659 0.9415659 0.9568014 0.9568014 0.9764980 0.9764980 0.9851894 0.9851894 0.9954543 0.9954543 1.1088867 1.1088867 1.1760779 1.1760779 1.1834136 1.1834136 1.2032448 1.2032448 1.2527732 1.2527732 1.3787234 1.3787234 1.4227237 1.4227237 1.4352014 1.4352014 1.4994567 1.4994567 1.5885157 1.5885157 1.6291522 1.6291522 1.6643319 1.6643319 1.6901496 1.6901496 1.7075010 1.7075010 1.7120564 1.7120564 1.8304385 1.8304385 1.8569973 1.8569973 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725823 0.857118 1.00000000 :BAN00049: 49 0.753795 0.874912 1.00000000 :BAN00050: 50 0.753795 0.874912 1.00000000 :BAN00051: 51 0.802896 0.907720 0.99141072 :BAN00052: 52 0.802896 0.907720 0.99141072 :BAN00053: 53 0.840998 0.914207 0.92260205 :BAN00054: 54 0.840998 0.914207 0.92260203 :BAN00055: 55 0.866936 0.930906 0.08500684 :BAN00056: 56 0.866936 0.930906 0.08500684 :BAN00057: 57 0.883840 0.955416 0.00098040 :BAN00058: 58 0.883840 0.955416 0.00098040 :BAN00059: 59 0.909653 0.965234 0.00000000 :BAN00060: 60 0.909653 0.965234 0.00000000 :BAN00061: 61 0.939505 0.972201 0.00000000 :BAN00062: 62 0.939505 0.972201 0.00000000 :BAN00063: 63 0.956801 0.978794 0.00000000 Energy to separate low and high energystates: 0.37472 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39009 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.400434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3433 0.6741 2.3354 0.9507 1.8480 0.0000 0.0937 0.0903 0.1493 0.3488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2931 5.0930 -0.5071 0.0344 0.2483 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0876 0.6289 0.2502 0.6781 0.6397 0.6757 2.3259 0.8773 :VZZ001: EFG INSIDE SPHERE 1 = -39.528755 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.427755 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2600 5.8360 0.0292 1.0861 2.2132 0.0000 1.0116 1.4205 0.8256 2.4674 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9899 -2.2091 0.1918 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6340 0.2701 0.7004 5.6442 0.6818 0.0242 0.6803 :VZZ002: EFG INSIDE SPHERE 2 = 4.364934 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.143096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8450 1.0991 0.1735 0.0204 0.3602 0.7564 0.0000 0.0413 0.0323 0.0433 0.0643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7792 0.2355 0.0495 0.0575 0.0075 -0.6203 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6912 1.0496 0.6574 0.1660 0.7009 0.0187 0.6978 :VZZ003: EFG INSIDE SPHERE 3 = 1.190958 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999986 :SUM : SUM OF EIGENVALUES = -66.299000170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.19718913535 = 8.3809294977 sum_i Sigma_oo(i)*n(i)/2= 9.15444686198 *n/2= 9.83737988244 :EORB -0.267549108551 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645239588 Ry :2S 001: 2S -1588.832192347 Ry :2PP001: 2P* -1531.564081482 Ry :2P 001: 2P -1250.075724141 Ry :3S 001: 3S -400.221101891 Ry :3PP001: 3P* -374.292287940 Ry :3P 001: 3P -309.430945708 Ry :3DD001: 3D* -268.563670089 Ry :3D 001: 3D -255.413712357 Ry :4S 001: 4S -101.150752943 Ry :4PP001: 4P* -89.487279007 Ry :4P 001: 4P -72.577765179 Ry :4DD001: 4D* -54.059520896 Ry :4D 001: 4D -50.951803578 Ry :5S 001: 5S -21.595632589 Ry :5PP001: 5P* -17.076238162 Ry :5P 001: 5P -13.075273148 Ry :4FF001: 4F* -26.623576498 Ry :4F 001: 4F -25.814019756 Ry :5DD001: 5D* -6.471749605 Ry :5D 001: 5D -5.876631485 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378844850 Ry :2S 002: 2S -230.499170053 Ry :2PP002: 2P* -212.889663087 Ry :2P 002: 2P -203.267036075 Ry :3S 002: 3S -39.633764012 Ry :3PP002: 3P* -32.803715291 Ry :3P 002: 3P -31.170842073 Ry :3DD002: 3D* -19.086688547 Ry :3D 002: 3D -18.768527188 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.502 0.000 0.000 -297.502 :1S 003: 1S -129.926714111 Ry :2S 003: 2S -8.940616561 Ry :2PP003: 2P* -5.741246208 Ry :2P 003: 2P -5.693777219 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.877450 0.000000 7235107.723889 7238617.601339 :RTO002: 2 363.244196 0.000000 108207.120683 108570.364878 :RTO003: 3 7.421608 0.000000 1886.237630 1893.659238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4578361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3979149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4277546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1405757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99241 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4620905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005696 :DIS : CHARGE DISTANCE ( 0.0063016 for atom 1 spin 1) 0.0019836 :BIG check (qbig,qrms,qtot) 0.210D-02 0.208D-02 0.198D-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 12.25017 DISTAN 0.0002798 :CHARG: CLM CHARGE TOTAL 13.40254 DISTAN 0.0014557 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.623D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.0272 Expected 0.9077 Next 0.7621 All 1.1884 :INFO : Bounds 0.477D-01 0.200D+00 0.131D+00 0.477D-01 :DIRM : MEMORY 3/8 RESCALE 6.232 RED 1.027 PRED 0.908 NEXT 0.762 :INFO : DMIXM and Projections 0.477D-01 0.762D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.390D-03 ANGLE= 120.3 DEGREES :DIRB : |BROYD|= 0.669D-03 |PRATT|= 0.319D-02 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4621142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.176420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.553 0.000 0.000 -2.553 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.553 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.553000000 partial forces ------- URS.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42667E+00 :EFG001: EFG = -38.98553 *10**21 V / m**2 V20 TOT/SRF= -33.76246 -0.02919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.49276 0.00000 0.00000 19.49276 0.00000 0.00000 0.00000 19.49276 0.00000 0.00000 19.49276 0.00000 0.00000 0.00000 -38.98553 0.00000 0.00000 -38.98553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71508E+00 :EFG002: EFG = 4.38129 *10**21 V / m**2 V20 TOT/SRF= 3.79431 -0.05800 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.19064 0.00000 0.00000 -2.19064 0.00000 0.00000 0.00000 -2.19064 0.00000 0.00000 -2.19064 0.00000 0.00000 0.00000 4.38129 0.00000 0.00000 4.38129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57125E+00 :EFG003: EFG = 1.20174 *10**21 V / m**2 V20 TOT/SRF= 1.04074 0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60087 0.00000 0.00000 -0.60087 0.00000 0.00000 0.00000 -0.60087 0.00000 0.00000 -0.60087 0.00000 0.00000 0.00000 1.20174 0.00000 0.00000 1.20174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.864 0.000 0.000 294.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2894949E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2894949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8500254E-03 :DEN : DENSITY INTEGRALS = -28627.929812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55298 -0.55298 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62079 -1.62079 :VZERO:v0,v0c,v0x -1.38497 -0.55298 -0.83199 v5,v5c,v5x -1.38497 -0.55298 -0.83199 :VZERY:v0,v0c,v0x -2.53965 -1.62079 -0.91886 v5,v5c,v5x -2.53965 -1.62079 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4379417 -4.4347069 -2.3098706 -2.2465385 -2.2465385 :EIG00006: -2.2324893 -2.2291437 -2.2291437 -2.2280511 -0.4995183 :EIG00011: -0.4885752 -0.4885752 0.0893497 0.3183027 0.4248465 :EIG00016: 0.5758518 0.5766677 0.5766677 0.7375599 0.7375599 :EIG00021: 0.7514317 0.7611335 0.8062470 0.8096919 0.8147863 :EIG00026: 0.8147863 0.8639497 0.8847982 0.8847982 0.9293357 :EIG00031: 0.9511785 0.9619674 0.9619674 0.9764848 0.9806210 :EIG00036: 1.1088114 1.1774646 1.1774646 1.2044285 1.2530536 :EIG00041: 1.3783241 1.4276209 1.4276209 1.5010369 1.6076068 :EIG00046: 1.6076068 1.6640698 1.6807084 1.7099428 1.7099428 :EIG00051: 1.8284699 1.8565549 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4379417 -4.4379417 -4.4347069 -4.4347069 -2.3996379 -2.3996379 -2.3904147 -2.3904147 -2.3098706 -2.3098706 -2.1682796 -2.1682796 -2.1549282 -2.1549282 -2.1521319 -2.1521319 -2.1492851 -2.1492851 -0.8436737 -0.8436737 -0.3315680 -0.3315680 -0.3207616 -0.3207616 0.0893492 0.0893492 0.3182785 0.3182785 0.4247159 0.4247159 0.5721587 0.5721587 0.5753903 0.5753903 0.5837554 0.5837554 0.7364499 0.7364499 0.7377241 0.7377241 0.7504673 0.7504673 0.7654225 0.7654225 0.8032442 0.8032442 0.8055553 0.8055553 0.8160391 0.8160391 0.8195335 0.8195335 0.8649695 0.8649695 0.8669465 0.8669465 0.8838340 0.8838340 0.9238794 0.9238794 0.9415607 0.9415607 0.9567923 0.9567923 0.9764873 0.9764873 0.9851811 0.9851811 0.9954495 0.9954495 1.1088990 1.1088990 1.1760838 1.1760838 1.1834214 1.1834214 1.2032423 1.2032423 1.2527695 1.2527695 1.3787194 1.3787194 1.4227176 1.4227176 1.4351955 1.4351955 1.4994479 1.4994479 1.5885127 1.5885127 1.6291494 1.6291494 1.6643310 1.6643310 1.6901477 1.6901477 1.7075010 1.7075010 1.7120562 1.7120562 1.8304460 1.8304460 1.8569944 1.8569944 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725819 0.857108 1.00000000 :BAN00049: 49 0.753789 0.874903 1.00000000 :BAN00050: 50 0.753789 0.874903 1.00000000 :BAN00051: 51 0.802889 0.907719 0.99142186 :BAN00052: 52 0.802889 0.907719 0.99142186 :BAN00053: 53 0.840999 0.914218 0.92261758 :BAN00054: 54 0.840999 0.914218 0.92261756 :BAN00055: 55 0.866946 0.930901 0.08497675 :BAN00056: 56 0.866946 0.930901 0.08497674 :BAN00057: 57 0.883834 0.955406 0.00098382 :BAN00058: 58 0.883834 0.955406 0.00098382 :BAN00059: 59 0.909653 0.965234 0.00000000 :BAN00060: 60 0.909653 0.965234 0.00000000 :BAN00061: 61 0.939503 0.972210 0.00000000 :BAN00062: 62 0.939503 0.972210 0.00000000 :BAN00063: 63 0.956792 0.978779 0.00000000 Energy to separate low and high energystates: 0.37472 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39009 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.396982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3434 0.6746 2.3313 0.9507 1.8481 0.0000 0.0937 0.0903 0.1496 0.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2931 5.0930 -0.5071 0.0344 0.2483 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0876 0.6295 0.2504 0.6780 0.6402 0.6756 2.3218 0.8769 :VZZ001: EFG INSIDE SPHERE 1 = -38.657472 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.427641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2603 5.8356 0.0292 1.0864 2.2133 0.0000 1.0114 1.4206 0.8254 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9899 -2.2091 0.1918 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6344 0.2704 0.7006 5.6438 0.6817 0.0242 0.6802 :VZZ002: EFG INSIDE SPHERE 2 = 4.304197 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.143249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8450 1.0992 0.1735 0.0204 0.3602 0.7565 0.0000 0.0413 0.0322 0.0433 0.0643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7792 0.2355 0.0495 0.0575 0.0075 -0.6203 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6917 1.0497 0.6576 0.1661 0.7008 0.0187 0.6975 :VZZ003: EFG INSIDE SPHERE 3 = 1.191903 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999989 :SUM : SUM OF EIGENVALUES = -66.301803300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.21203291897 = 8.38528452956 sum_i Sigma_oo(i)*n(i)/2= 9.16680372264 *n/2= 9.85944112805 :EORB -0.268079582269 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645238347 Ry :2S 001: 2S -1588.832192178 Ry :2PP001: 2P* -1531.564081038 Ry :2P 001: 2P -1250.075723959 Ry :3S 001: 3S -400.221103708 Ry :3PP001: 3P* -374.292289593 Ry :3P 001: 3P -309.430947671 Ry :3DD001: 3D* -268.563671678 Ry :3D 001: 3D -255.413714049 Ry :4S 001: 4S -101.150756912 Ry :4PP001: 4P* -89.487282946 Ry :4P 001: 4P -72.577769448 Ry :4DD001: 4D* -54.059525109 Ry :4D 001: 4D -50.951807886 Ry :5S 001: 5S -21.595638204 Ry :5PP001: 5P* -17.076243736 Ry :5P 001: 5P -13.075278586 Ry :4FF001: 4F* -26.623580725 Ry :4F 001: 4F -25.814024028 Ry :5DD001: 5D* -6.471754676 Ry :5D 001: 5D -5.876636440 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378861052 Ry :2S 002: 2S -230.499185948 Ry :2PP002: 2P* -212.889679073 Ry :2P 002: 2P -203.267052041 Ry :3S 002: 3S -39.633778476 Ry :3PP002: 3P* -32.803729790 Ry :3P 002: 3P -31.170856520 Ry :3DD002: 3D* -19.086703141 Ry :3D 002: 3D -18.768541764 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.440 0.000 0.000 -297.440 :1S 003: 1S -129.926711704 Ry :2S 003: 2S -8.940613992 Ry :2PP003: 2P* -5.741243651 Ry :2P 003: 2P -5.693774662 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.892207 0.000000 7235107.720666 7238617.612873 :RTO002: 2 363.245942 0.000000 108207.120753 108570.366695 :RTO003: 3 7.421763 0.000000 1886.237632 1893.659394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4612128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3944632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4276402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1407294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99242 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4621142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4057808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007191 :DIS : CHARGE DISTANCE ( 0.0094322 for atom 1 spin 1) 0.0026366 :BIG check (qbig,qrms,qtot) 0.314D-02 0.304D-02 0.264D-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 12.25017 DISTAN 0.0002786 :CHARG: CLM CHARGE TOTAL 13.40254 DISTAN 0.0018733 :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.650D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.1506 Expected 0.7621 Next 0.1438 All 1.2827 :INFO : Bounds 0.372D-01 0.200D+00 0.696D+00 0.372D-01 :DIRM : MEMORY 4/8 RESCALE 6.503 RED 1.151 PRED 0.762 NEXT 0.144 :INFO : DMIXM and Projections 0.372D-01 0.144D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.316D-03 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.968D-02 |PRATT|= 0.319D-02 ANGLE= 71.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4625962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.179466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.576 0.000 0.000 -2.576 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.576 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.576000000 partial forces ------- URS.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42667E+00 :EFG001: EFG = -38.72745 *10**21 V / m**2 V20 TOT/SRF= -33.53896 -0.02832 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.36373 0.00000 0.00000 19.36373 0.00000 0.00000 0.00000 19.36373 0.00000 0.00000 19.36373 0.00000 0.00000 0.00000 -38.72745 0.00000 0.00000 -38.72745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.37428 *10**21 V / m**2 V20 TOT/SRF= 3.78824 -0.05815 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18714 0.00000 0.00000 -2.18714 0.00000 0.00000 0.00000 -2.18714 0.00000 0.00000 -2.18714 0.00000 0.00000 0.00000 4.37428 0.00000 0.00000 4.37428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57131E+00 :EFG003: EFG = 1.20195 *10**21 V / m**2 V20 TOT/SRF= 1.04092 0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60098 0.00000 0.00000 -0.60098 0.00000 0.00000 0.00000 -0.60098 0.00000 0.00000 -0.60098 0.00000 0.00000 0.00000 1.20195 0.00000 0.00000 1.20195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.891 0.000 0.000 293.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2905949E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2905949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499568E-03 :DEN : DENSITY INTEGRALS = -28627.886777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55269 -0.55269 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62093 -1.62093 :VZERO:v0,v0c,v0x -1.38470 -0.55269 -0.83201 v5,v5c,v5x -1.38470 -0.55269 -0.83201 :VZERY:v0,v0c,v0x -2.53978 -1.62093 -0.91886 v5,v5c,v5x -2.53978 -1.62093 -0.91886 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380381 -4.4348034 -2.3100710 -2.2466359 -2.2466359 :EIG00006: -2.2325661 -2.2292415 -2.2292415 -2.2281280 -0.5000207 :EIG00011: -0.4885210 -0.4885210 0.0893842 0.3182677 0.4248394 :EIG00016: 0.5757797 0.5766541 0.5766541 0.7375350 0.7375350 :EIG00021: 0.7513832 0.7610424 0.8063736 0.8096822 0.8147038 :EIG00026: 0.8147038 0.8638662 0.8847386 0.8847386 0.9291289 :EIG00031: 0.9506828 0.9617405 0.9617405 0.9763944 0.9804399 :EIG00036: 1.1089269 1.1775085 1.1775085 1.2043474 1.2529917 :EIG00041: 1.3782762 1.4275064 1.4275064 1.5009455 1.6075768 :EIG00046: 1.6075768 1.6640493 1.6806880 1.7099563 1.7099563 :EIG00051: 1.8285495 1.8565254 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380381 -4.4380381 -4.4348034 -4.4348034 -2.3997307 -2.3997307 -2.3905069 -2.3905069 -2.3100710 -2.3100710 -2.1683763 -2.1683763 -2.1550105 -2.1550105 -2.1522150 -2.1522150 -2.1493824 -2.1493824 -0.8438336 -0.8438336 -0.3318589 -0.3318589 -0.3207044 -0.3207044 0.0893838 0.0893838 0.3182435 0.3182435 0.4247086 0.4247086 0.5721449 0.5721449 0.5753183 0.5753183 0.5837415 0.5837415 0.7364263 0.7364263 0.7376974 0.7376974 0.7504170 0.7504170 0.7653264 0.7653264 0.8032015 0.8032015 0.8056810 0.8056810 0.8159571 0.8159571 0.8194846 0.8194846 0.8648858 0.8648858 0.8669307 0.8669307 0.8835965 0.8835965 0.9237320 0.9237320 0.9413169 0.9413169 0.9564988 0.9564988 0.9763885 0.9763885 0.9848856 0.9848856 0.9952421 0.9952421 1.1090139 1.1090139 1.1761192 1.1761192 1.1834719 1.1834719 1.2031574 1.2031574 1.2527114 1.2527114 1.3786712 1.3786712 1.4226026 1.4226026 1.4350827 1.4350827 1.4993578 1.4993578 1.5884838 1.5884838 1.6291228 1.6291228 1.6643104 1.6643104 1.6901227 1.6901227 1.7075149 1.7075149 1.7120697 1.7120697 1.8305250 1.8305250 1.8569650 1.8569650 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725786 0.856898 1.00000000 :BAN00049: 49 0.753728 0.874738 1.00000000 :BAN00050: 50 0.753728 0.874738 1.00000000 :BAN00051: 51 0.802813 0.907574 0.99155692 :BAN00052: 52 0.802813 0.907574 0.99155692 :BAN00053: 53 0.841000 0.914200 0.92289467 :BAN00054: 54 0.841000 0.914200 0.92289465 :BAN00055: 55 0.866931 0.930820 0.08451443 :BAN00056: 56 0.866931 0.930820 0.08451442 :BAN00057: 57 0.883596 0.955159 0.00103399 :BAN00058: 58 0.883596 0.955159 0.00103399 :BAN00059: 59 0.909490 0.965071 0.00000000 :BAN00060: 60 0.909490 0.965071 0.00000000 :BAN00061: 61 0.939336 0.972192 0.00000000 :BAN00062: 62 0.939336 0.972192 0.00000000 :BAN00063: 63 0.956499 0.978442 0.00000000 Energy to separate low and high energystates: 0.37471 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38999 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87359 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.407396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3431 0.6739 2.3428 0.9507 1.8478 0.0000 0.0937 0.0901 0.1490 0.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0876 0.6286 0.2499 0.6779 0.6394 0.6755 2.3332 0.8769 :VZZ001: EFG INSIDE SPHERE 1 = -38.418857 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.425777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2601 5.8341 0.0292 1.0862 2.2132 0.0000 1.0113 1.4199 0.8252 2.4662 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6341 0.2701 0.7004 5.6422 0.6816 0.0241 0.6800 :VZZ002: EFG INSIDE SPHERE 2 = 4.346993 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142478 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0987 0.1733 0.0204 0.3600 0.7562 0.0000 0.0413 0.0322 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2356 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6912 1.0493 0.6574 0.1659 0.7006 0.0187 0.6976 :VZZ003: EFG INSIDE SPHERE 3 = 1.191534 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999983 :SUM : SUM OF EIGENVALUES = -66.307583927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.21110157307 = 8.38546799535 sum_i Sigma_oo(i)*n(i)/2= 9.1655425403 *n/2= 9.87242720175 :EORB -0.269102493832 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645672517 Ry :2S 001: 2S -1588.832635971 Ry :2PP001: 2P* -1531.564522398 Ry :2P 001: 2P -1250.076167595 Ry :3S 001: 3S -400.221557864 Ry :3PP001: 3P* -374.292743400 Ry :3P 001: 3P -309.431401351 Ry :3DD001: 3D* -268.564125346 Ry :3D 001: 3D -255.414167937 Ry :4S 001: 4S -101.151195891 Ry :4PP001: 4P* -89.487721958 Ry :4P 001: 4P -72.578204819 Ry :4DD001: 4D* -54.059960757 Ry :4D 001: 4D -50.952242477 Ry :5S 001: 5S -21.596034678 Ry :5PP001: 5P* -17.076634656 Ry :5P 001: 5P -13.075653109 Ry :4FF001: 4F* -26.624017705 Ry :4F 001: 4F -25.814460426 Ry :5DD001: 5D* -6.472106698 Ry :5D 001: 5D -5.876981649 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378995088 Ry :2S 002: 2S -230.499319625 Ry :2PP002: 2P* -212.889813248 Ry :2P 002: 2P -203.267186117 Ry :3S 002: 3S -39.633900671 Ry :3PP002: 3P* -32.803852263 Ry :3P 002: 3P -31.170978575 Ry :3DD002: 3D* -19.086826492 Ry :3D 002: 3D -18.768664969 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.737 0.000 0.000 -296.737 :1S 003: 1S -129.926658233 Ry :2S 003: 2S -8.940559620 Ry :2PP003: 2P* -5.741189344 Ry :2P 003: 2P -5.693720352 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.000497 0.000000 7235107.769216 7238617.769713 :RTO002: 2 363.247150 0.000000 108207.121263 108570.368413 :RTO003: 3 7.420841 0.000000 1886.237641 1893.658482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4560627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4048776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4257764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99241 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4625962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0006545 for atom 1 spin 1) 0.0002740 :BIG check (qbig,qrms,qtot) 0.218D-03 0.247D-03 0.274D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25025 DISTAN 0.0002231 :CHARG: CLM CHARGE TOTAL 13.40255 DISTAN 0.0007495 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.635D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6329 Expected 0.1438 Next 0.3753 All 0.4056 :INFO : Bounds 0.744D-01 0.200D+00 0.266D+00 0.744D-01 :DIRM : MEMORY 5/8 RESCALE 6.350 RED 0.633 PRED 0.144 NEXT 0.375 :INFO : DMIXM and Projections 0.744D-01 0.375D+00 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.493D-03 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.259D-02 ANGLE= 87.8 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4625479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.182347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.846 0.000 0.000 -2.846 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.846 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.846000000 partial forces ------- URS.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42669E+00 :EFG001: EFG = -38.75155 *10**21 V / m**2 V20 TOT/SRF= -33.55983 -0.02838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.37577 0.00000 0.00000 19.37577 0.00000 0.00000 0.00000 19.37577 0.00000 0.00000 19.37577 0.00000 0.00000 0.00000 -38.75155 0.00000 0.00000 -38.75155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.37143 *10**21 V / m**2 V20 TOT/SRF= 3.78577 -0.05816 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18572 0.00000 0.00000 -2.18572 0.00000 0.00000 0.00000 -2.18572 0.00000 0.00000 -2.18572 0.00000 0.00000 0.00000 4.37143 0.00000 0.00000 4.37143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57129E+00 :EFG003: EFG = 1.20196 *10**21 V / m**2 V20 TOT/SRF= 1.04093 0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60098 0.00000 0.00000 -0.60098 0.00000 0.00000 0.00000 -0.60098 0.00000 0.00000 -0.60098 0.00000 0.00000 0.00000 1.20196 0.00000 0.00000 1.20196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.987 0.000 0.000 293.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2907293E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2907293E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564127E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499793E-03 :DEN : DENSITY INTEGRALS = -28627.894246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55269 -0.55269 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62091 -1.62091 :VZERO:v0,v0c,v0x -1.38470 -0.55269 -0.83201 v5,v5c,v5x -1.38470 -0.55269 -0.83201 :VZERY:v0,v0c,v0x -2.53977 -1.62091 -0.91886 v5,v5c,v5x -2.53977 -1.62091 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380477 -4.4348131 -2.3100064 -2.2466451 -2.2466451 :EIG00006: -2.2325757 -2.2292508 -2.2292508 -2.2281377 -0.4999517 :EIG00011: -0.4884835 -0.4884835 0.0893737 0.3182586 0.4248319 :EIG00016: 0.5757726 0.5766474 0.5766474 0.7375263 0.7375263 :EIG00021: 0.7513886 0.7610444 0.8063749 0.8096744 0.8147079 :EIG00026: 0.8147079 0.8638585 0.8847805 0.8847805 0.9291936 :EIG00031: 0.9507641 0.9618099 0.9618099 0.9763856 0.9804877 :EIG00036: 1.1089357 1.1775154 1.1775154 1.2043635 1.2529975 :EIG00041: 1.3782764 1.4275240 1.4275240 1.5009416 1.6075729 :EIG00046: 1.6075729 1.6640516 1.6806820 1.7099466 1.7099466 :EIG00051: 1.8285527 1.8565207 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380477 -4.4380477 -4.4348131 -4.4348131 -2.3997402 -2.3997402 -2.3905164 -2.3905164 -2.3100064 -2.3100064 -2.1683855 -2.1683855 -2.1550200 -2.1550200 -2.1522244 -2.1522244 -2.1493917 -2.1493917 -0.8437790 -0.8437790 -0.3318045 -0.3318045 -0.3206698 -0.3206698 0.0893733 0.0893733 0.3182344 0.3182344 0.4247012 0.4247012 0.5721381 0.5721381 0.5753112 0.5753112 0.5837352 0.5837352 0.7364179 0.7364179 0.7376882 0.7376882 0.7504233 0.7504233 0.7653294 0.7653294 0.8031999 0.8031999 0.8056826 0.8056826 0.8159602 0.8159602 0.8194835 0.8194835 0.8648783 0.8648783 0.8669746 0.8669746 0.8836511 0.8836511 0.9237902 0.9237902 0.9413795 0.9413795 0.9565666 0.9565666 0.9763820 0.9763820 0.9849559 0.9849559 0.9952965 0.9952965 1.1090227 1.1090227 1.1761252 1.1761252 1.1834808 1.1834808 1.2031738 1.2031738 1.2527168 1.2527168 1.3786714 1.3786714 1.4226202 1.4226202 1.4351002 1.4351002 1.4993542 1.4993542 1.5884797 1.5884797 1.6291180 1.6291180 1.6643127 1.6643127 1.6901172 1.6901172 1.7075054 1.7075054 1.7120599 1.7120599 1.8305280 1.8305280 1.8569603 1.8569603 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725779 0.856933 1.00000000 :BAN00049: 49 0.753725 0.874763 1.00000000 :BAN00050: 50 0.753725 0.874763 1.00000000 :BAN00051: 51 0.802813 0.907619 0.99155534 :BAN00052: 52 0.802813 0.907619 0.99155534 :BAN00053: 53 0.841002 0.914248 0.92284542 :BAN00054: 54 0.841002 0.914248 0.92284539 :BAN00055: 55 0.866975 0.930826 0.08456753 :BAN00056: 56 0.866975 0.930826 0.08456753 :BAN00057: 57 0.883651 0.955203 0.00103173 :BAN00058: 58 0.883651 0.955203 0.00103173 :BAN00059: 59 0.909549 0.965131 0.00000000 :BAN00060: 60 0.909549 0.965131 0.00000000 :BAN00061: 61 0.939385 0.972234 0.00000000 :BAN00062: 62 0.939385 0.972234 0.00000000 :BAN00063: 63 0.956567 0.978498 0.00000000 Energy to separate low and high energystates: 0.37470 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39003 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87359 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.408189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3431 0.6737 2.3438 0.9507 1.8478 0.0000 0.0937 0.0901 0.1490 0.3488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0875 0.6290 0.2500 0.6780 0.6393 0.6755 2.3342 0.8766 :VZZ001: EFG INSIDE SPHERE 1 = -38.501357 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.425251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2601 5.8335 0.0292 1.0862 2.2132 0.0000 1.0111 1.4199 0.8253 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6343 0.2701 0.7004 5.6416 0.6816 0.0241 0.6800 :VZZ002: EFG INSIDE SPHERE 2 = 4.363691 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0987 0.1733 0.0204 0.3600 0.7562 0.0000 0.0413 0.0322 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2356 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6915 1.0492 0.6575 0.1659 0.7006 0.0187 0.6975 :VZZ003: EFG INSIDE SPHERE 3 = 1.188892 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999982 :SUM : SUM OF EIGENVALUES = -66.307938267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.19619099975 = 8.37635990175 sum_i Sigma_oo(i)*n(i)/2= 9.14444327435 *n/2= 9.84649302154 :EORB -0.268292273599 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645577017 Ry :2S 001: 2S -1588.832537080 Ry :2PP001: 2P* -1531.564424378 Ry :2P 001: 2P -1250.076068750 Ry :3S 001: 3S -400.221453330 Ry :3PP001: 3P* -374.292639286 Ry :3P 001: 3P -309.431296520 Ry :3DD001: 3D* -268.564021397 Ry :3D 001: 3D -255.414063726 Ry :4S 001: 4S -101.151087905 Ry :4PP001: 4P* -89.487614045 Ry :4P 001: 4P -72.578096595 Ry :4DD001: 4D* -54.059852657 Ry :4D 001: 4D -50.952134300 Ry :5S 001: 5S -21.595929676 Ry :5PP001: 5P* -17.076530634 Ry :5P 001: 5P -13.075552004 Ry :4FF001: 4F* -26.623909510 Ry :4F 001: 4F -25.814352202 Ry :5DD001: 5D* -6.472009973 Ry :5D 001: 5D -5.876886256 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.379002974 Ry :2S 002: 2S -230.499328283 Ry :2PP002: 2P* -212.889821829 Ry :2P 002: 2P -203.267194717 Ry :3S 002: 3S -39.633909509 Ry :3PP002: 3P* -32.803861097 Ry :3P 002: 3P -31.170987425 Ry :3DD002: 3D* -19.086835364 Ry :3D 002: 3D -18.768673845 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.809 0.000 0.000 -296.809 :1S 003: 1S -129.926678117 Ry :2S 003: 2S -8.940579472 Ry :2PP003: 2P* -5.741209192 Ry :2P 003: 2P -5.693740199 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.959902 0.000000 7235107.768834 7238617.728737 :RTO002: 2 363.248446 0.000000 108207.121226 108570.369673 :RTO003: 3 7.420877 0.000000 1886.237642 1893.658519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4563447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4056706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4252499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99241 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4625479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000606 :DIS : CHARGE DISTANCE ( 0.0006662 for atom 2 spin 1) 0.0003910 :BIG check (qbig,qrms,qtot) 0.222D-03 0.339D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25023 DISTAN 0.0001725 :CHARG: CLM CHARGE TOTAL 13.40255 DISTAN 0.0004270 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.607D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.6792 Expected 0.3753 Next 0.4306 All 0.5777 :INFO : Bounds 0.129D+00 0.200D+00 0.232D+00 0.129D+00 :DIRM : MEMORY 6/8 RESCALE 6.066 RED 0.679 PRED 0.375 NEXT 0.431 :INFO : DMIXM and Projections 0.129D+00 0.431D+00 :DIRP : |BROYD|= 0.501D-03 |PRATT|= 0.631D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.182D-02 |PRATT|= 0.259D-02 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4625109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.182145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.822 0.000 0.000 -2.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.822000000 partial forces ------- URS.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42670E+00 :EFG001: EFG = -38.75035 *10**21 V / m**2 V20 TOT/SRF= -33.55879 -0.02839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.37517 0.00000 0.00000 19.37517 0.00000 0.00000 0.00000 19.37517 0.00000 0.00000 19.37517 0.00000 0.00000 0.00000 -38.75035 0.00000 0.00000 -38.75035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71503E+00 :EFG002: EFG = 4.36351 *10**21 V / m**2 V20 TOT/SRF= 3.77891 -0.05816 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18175 0.00000 0.00000 -2.18175 0.00000 0.00000 0.00000 -2.18175 0.00000 0.00000 -2.18175 0.00000 0.00000 0.00000 4.36351 0.00000 0.00000 4.36351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57127E+00 :EFG003: EFG = 1.20191 *10**21 V / m**2 V20 TOT/SRF= 1.04089 0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60096 0.00000 0.00000 -0.60096 0.00000 0.00000 0.00000 -0.60096 0.00000 0.00000 -0.60096 0.00000 0.00000 0.00000 1.20191 0.00000 0.00000 1.20191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.000 0.000 0.000 294.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2914800E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2914800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564018E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499717E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499717E-03 :DEN : DENSITY INTEGRALS = -28627.895936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55267 -0.55267 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62091 -1.62091 :VZERO:v0,v0c,v0x -1.38467 -0.55267 -0.83200 v5,v5c,v5x -1.38467 -0.55267 -0.83200 :VZERY:v0,v0c,v0x -2.53976 -1.62091 -0.91886 v5,v5c,v5x -2.53976 -1.62091 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380432 -4.4348086 -2.3099707 -2.2466428 -2.2466428 :EIG00006: -2.2325703 -2.2292484 -2.2292484 -2.2281322 -0.4999484 :EIG00011: -0.4884445 -0.4884445 0.0893655 0.3182517 0.4248267 :EIG00016: 0.5757711 0.5766469 0.5766469 0.7375222 0.7375222 :EIG00021: 0.7513953 0.7610384 0.8063815 0.8096726 0.8147108 :EIG00026: 0.8147108 0.8638585 0.8848099 0.8848099 0.9292321 :EIG00031: 0.9507755 0.9618479 0.9618479 0.9763857 0.9805168 :EIG00036: 1.1089495 1.1775274 1.1775274 1.2043646 1.2529984 :EIG00041: 1.3782774 1.4275305 1.4275305 1.5009392 1.6075687 :EIG00046: 1.6075687 1.6640508 1.6806728 1.7099387 1.7099387 :EIG00051: 1.8285630 1.8565160 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380432 -4.4380432 -4.4348086 -4.4348086 -2.3997367 -2.3997367 -2.3905127 -2.3905127 -2.3099707 -2.3099707 -2.1683833 -2.1683833 -2.1550156 -2.1550156 -2.1522201 -2.1522201 -2.1493893 -2.1493893 -0.8437487 -0.8437487 -0.3317897 -0.3317897 -0.3206337 -0.3206337 0.0893650 0.0893650 0.3182275 0.3182275 0.4246960 0.4246960 0.5721371 0.5721371 0.5753097 0.5753097 0.5837355 0.5837355 0.7364136 0.7364136 0.7376845 0.7376845 0.7504305 0.7504305 0.7653235 0.7653235 0.8032001 0.8032001 0.8056893 0.8056893 0.8159630 0.8159630 0.8194842 0.8194842 0.8648783 0.8648783 0.8670134 0.8670134 0.8836685 0.8836685 0.9238306 0.9238306 0.9414077 0.9414077 0.9565943 0.9565943 0.9763824 0.9763824 0.9849853 0.9849853 0.9953267 0.9953267 1.1090364 1.1090364 1.1761348 1.1761348 1.1834959 1.1834959 1.2031749 1.2031749 1.2527177 1.2527177 1.3786725 1.3786725 1.4226265 1.4226265 1.4351066 1.4351066 1.4993519 1.4993519 1.5884753 1.5884753 1.6291135 1.6291135 1.6643120 1.6643120 1.6901084 1.6901084 1.7074977 1.7074977 1.7120520 1.7120520 1.8305382 1.8305382 1.8569556 1.8569556 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725779 0.856944 1.00000000 :BAN00049: 49 0.753726 0.874773 1.00000000 :BAN00050: 50 0.753726 0.874773 1.00000000 :BAN00051: 51 0.802817 0.907647 0.99157129 :BAN00052: 52 0.802817 0.907647 0.99157129 :BAN00053: 53 0.841006 0.914295 0.92282508 :BAN00054: 54 0.841006 0.914295 0.92282505 :BAN00055: 55 0.867013 0.930825 0.08456612 :BAN00056: 56 0.867013 0.930825 0.08456611 :BAN00057: 57 0.883668 0.955215 0.00103752 :BAN00058: 58 0.883668 0.955215 0.00103752 :BAN00059: 59 0.909589 0.965170 0.00000000 :BAN00060: 60 0.909589 0.965170 0.00000000 :BAN00061: 61 0.939412 0.972274 0.00000000 :BAN00062: 62 0.939412 0.972274 0.00000000 :BAN00063: 63 0.956594 0.978511 0.00000000 Energy to separate low and high energystates: 0.37470 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39006 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87357 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.406524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3432 0.6739 2.3418 0.9507 1.8479 0.0000 0.0937 0.0901 0.1492 0.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2932 5.0931 -0.5071 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0875 0.6290 0.2501 0.6779 0.6395 0.6755 2.3323 0.8764 :VZZ001: EFG INSIDE SPHERE 1 = -38.909983 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.425176 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2602 5.8333 0.0292 1.0863 2.2132 0.0000 1.0108 1.4200 0.8253 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6338 0.2702 0.7005 5.6414 0.6815 0.0241 0.6801 :VZZ002: EFG INSIDE SPHERE 2 = 4.324105 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142548 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0988 0.1734 0.0204 0.3601 0.7562 0.0000 0.0413 0.0322 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6916 1.0493 0.6575 0.1659 0.7006 0.0187 0.6973 :VZZ003: EFG INSIDE SPHERE 3 = 1.189337 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999992 :SUM : SUM OF EIGENVALUES = -66.308577009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.19452662973 = 8.37505991167 sum_i Sigma_oo(i)*n(i)/2= 9.1402279569 *n/2= 9.83537372245 :EORB -0.267597349069 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645627235 Ry :2S 001: 2S -1588.832577509 Ry :2PP001: 2P* -1531.564467348 Ry :2P 001: 2P -1250.076109289 Ry :3S 001: 3S -400.221472532 Ry :3PP001: 3P* -374.292660437 Ry :3P 001: 3P -309.431313696 Ry :3DD001: 3D* -268.564043310 Ry :3D 001: 3D -255.414084422 Ry :4S 001: 4S -101.151074503 Ry :4PP001: 4P* -89.487601059 Ry :4P 001: 4P -72.578078347 Ry :4DD001: 4D* -54.059835272 Ry :4D 001: 4D -50.952115433 Ry :5S 001: 5S -21.595886728 Ry :5PP001: 5P* -17.076487045 Ry :5P 001: 5P -13.075506675 Ry :4FF001: 4F* -26.623892633 Ry :4F 001: 4F -25.814334586 Ry :5DD001: 5D* -6.471964384 Ry :5D 001: 5D -5.876840638 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378978599 Ry :2S 002: 2S -230.499307485 Ry :2PP002: 2P* -212.889800485 Ry :2P 002: 2P -203.267173499 Ry :3S 002: 3S -39.633893544 Ry :3PP002: 3P* -32.803845015 Ry :3P 002: 3P -31.170971541 Ry :3DD002: 3D* -19.086819127 Ry :3D 002: 3D -18.768657673 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.812 0.000 0.000 -296.812 :1S 003: 1S -129.926685955 Ry :2S 003: 2S -8.940591089 Ry :2PP003: 2P* -5.741220533 Ry :2P 003: 2P -5.693751554 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.944444 0.000000 7235107.819286 7238617.763731 :RTO002: 2 363.248335 0.000000 108207.120885 108570.369219 :RTO003: 3 7.421042 0.000000 1886.237609 1893.658651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4580063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.4040052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4251752 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1400282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99242 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4625109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0017571 for atom 1 spin 1) 0.0006820 :BIG check (qbig,qrms,qtot) 0.586D-03 0.654D-03 0.682D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25017 DISTAN 0.0002484 :CHARG: CLM CHARGE TOTAL 13.40256 DISTAN 0.0005846 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.585D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.4050 Expected 0.4306 Next 0.3093 All 1.3730 :INFO : Bounds 0.938D-01 0.200D+00 0.323D+00 0.938D-01 :DIRM : MEMORY 7/8 RESCALE 5.849 RED 1.405 PRED 0.431 NEXT 0.309 :INFO : DMIXM and Projections 0.938D-01 0.309D+00 :DIRP : |BROYD|= 0.289D-03 |PRATT|= 0.638D-03 ANGLE= 129.6 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.258D-02 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4624666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4056089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259995 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.182407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.812 0.000 0.000 -2.812 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.812 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.812000000 partial forces ------- URS.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42669E+00 :EFG001: EFG = -38.77605 *10**21 V / m**2 V20 TOT/SRF= -33.58105 -0.02847 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.38803 0.00000 0.00000 19.38803 0.00000 0.00000 0.00000 19.38803 0.00000 0.00000 19.38803 0.00000 0.00000 0.00000 -38.77605 0.00000 0.00000 -38.77605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.36877 *10**21 V / m**2 V20 TOT/SRF= 3.78346 -0.05814 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18438 0.00000 0.00000 -2.18438 0.00000 0.00000 0.00000 -2.18438 0.00000 0.00000 -2.18438 0.00000 0.00000 0.00000 4.36877 0.00000 0.00000 4.36877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57127E+00 :EFG003: EFG = 1.20185 *10**21 V / m**2 V20 TOT/SRF= 1.04083 0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60092 0.00000 0.00000 -0.60092 0.00000 0.00000 0.00000 -0.60092 0.00000 0.00000 -0.60092 0.00000 0.00000 0.00000 1.20185 0.00000 0.00000 1.20185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.106 0.000 0.000 294.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910084E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564094E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499855E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499855E-03 :DEN : DENSITY INTEGRALS = -28627.900927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55271 -0.55271 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62089 -1.62089 :VZERO:v0,v0c,v0x -1.38471 -0.55271 -0.83200 v5,v5c,v5x -1.38471 -0.55271 -0.83200 :VZERY:v0,v0c,v0x -2.53975 -1.62089 -0.91886 v5,v5c,v5x -2.53975 -1.62089 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380374 -4.4348027 -2.3099561 -2.2466355 -2.2466355 :EIG00006: -2.2325675 -2.2292411 -2.2292411 -2.2281294 -0.4998908 :EIG00011: -0.4884604 -0.4884604 0.0893648 0.3182573 0.4248290 :EIG00016: 0.5757780 0.5766475 0.5766475 0.7375252 0.7375252 :EIG00021: 0.7513974 0.7610505 0.8063667 0.8096729 0.8147176 :EIG00026: 0.8147176 0.8638658 0.8848107 0.8848107 0.9292467 :EIG00031: 0.9508324 0.9618646 0.9618646 0.9763935 0.9805294 :EIG00036: 1.1089346 1.1775201 1.1775201 1.2043745 1.2530047 :EIG00041: 1.3782818 1.4275415 1.4275415 1.5009489 1.6075734 :EIG00046: 1.6075734 1.6640539 1.6806784 1.7099399 1.7099399 :EIG00051: 1.8285514 1.8565205 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380374 -4.4380374 -4.4348027 -4.4348027 -2.3997307 -2.3997307 -2.3905069 -2.3905069 -2.3099561 -2.3099561 -2.1683760 -2.1683760 -2.1550114 -2.1550114 -2.1522158 -2.1522158 -2.1493820 -2.1493820 -0.8437376 -0.8437376 -0.3317597 -0.3317597 -0.3206491 -0.3206491 0.0893644 0.0893644 0.3182331 0.3182331 0.4246982 0.4246982 0.5721379 0.5721379 0.5753166 0.5753166 0.5837358 0.5837358 0.7364167 0.7364167 0.7376874 0.7376874 0.7504328 0.7504328 0.7653361 0.7653361 0.8032036 0.8032036 0.8056746 0.8056746 0.8159697 0.8159697 0.8194881 0.8194881 0.8648856 0.8648856 0.8670061 0.8670061 0.8836939 0.8836939 0.9238371 0.9238371 0.9414296 0.9414296 0.9566221 0.9566221 0.9763913 0.9763913 0.9850127 0.9850127 0.9953425 0.9953425 1.1090216 1.1090216 1.1761291 1.1761291 1.1834868 1.1834868 1.2031853 1.2031853 1.2527236 1.2527236 1.3786769 1.3786769 1.4226376 1.4226376 1.4351174 1.4351174 1.4993614 1.4993614 1.5884799 1.5884799 1.6291179 1.6291179 1.6643151 1.6643151 1.6901144 1.6901144 1.7074988 1.7074988 1.7120531 1.7120531 1.8305267 1.8305267 1.8569601 1.8569601 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725782 0.856965 1.00000000 :BAN00049: 49 0.753731 0.874789 1.00000000 :BAN00050: 50 0.753731 0.874789 1.00000000 :BAN00051: 51 0.802822 0.907656 0.99155109 :BAN00052: 52 0.802822 0.907656 0.99155109 :BAN00053: 53 0.841005 0.914285 0.92280299 :BAN00054: 54 0.841005 0.914285 0.92280296 :BAN00055: 55 0.867006 0.930834 0.08461648 :BAN00056: 56 0.867006 0.930834 0.08461648 :BAN00057: 57 0.883694 0.955241 0.00102946 :BAN00058: 58 0.883694 0.955241 0.00102946 :BAN00059: 59 0.909597 0.965179 0.00000000 :BAN00060: 60 0.909597 0.965179 0.00000000 :BAN00061: 61 0.939425 0.972266 0.00000000 :BAN00062: 62 0.939425 0.972266 0.00000000 :BAN00063: 63 0.956622 0.978548 0.00000000 Energy to separate low and high energystates: 0.37470 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39007 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.399697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3433 0.6743 2.3345 0.9507 1.8480 0.0000 0.0937 0.0902 0.1493 0.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2932 5.0931 -0.5071 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0876 0.6290 0.2502 0.6780 0.6398 0.6756 2.3249 0.8768 :VZZ001: EFG INSIDE SPHERE 1 = -38.301100 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.427506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2603 5.8355 0.0292 1.0863 2.2133 0.0000 1.0114 1.4205 0.8255 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6338 0.2703 0.7006 5.6436 0.6816 0.0242 0.6802 :VZZ002: EFG INSIDE SPHERE 2 = 4.326767 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0990 0.1735 0.0204 0.3602 0.7564 0.0000 0.0413 0.0322 0.0433 0.0643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6915 1.0496 0.6576 0.1660 0.7007 0.0187 0.6975 :VZZ003: EFG INSIDE SPHERE 3 = 1.188348 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999986 :SUM : SUM OF EIGENVALUES = -66.307319809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.19733107343 = 8.37774065181 sum_i Sigma_oo(i)*n(i)/2= 9.14417360098 *n/2= 9.83709607465 :EORB -0.267517816804 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645541034 Ry :2S 001: 2S -1588.832494301 Ry :2PP001: 2P* -1531.564383354 Ry :2P 001: 2P -1250.076026055 Ry :3S 001: 3S -400.221397340 Ry :3PP001: 3P* -374.292584422 Ry :3P 001: 3P -309.431239481 Ry :3DD001: 3D* -268.563966974 Ry :3D 001: 3D -255.414008599 Ry :4S 001: 4S -101.151016133 Ry :4PP001: 4P* -89.487542498 Ry :4P 001: 4P -72.578022672 Ry :4DD001: 4D* -54.059779168 Ry :4D 001: 4D -50.952060146 Ry :5S 001: 5S -21.595847619 Ry :5PP001: 5P* -17.076449005 Ry :5P 001: 5P -13.075471724 Ry :4FF001: 4F* -26.623836102 Ry :4F 001: 4F -25.814278470 Ry :5DD001: 5D* -6.471932721 Ry :5D 001: 5D -5.876809949 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378978087 Ry :2S 002: 2S -230.499305384 Ry :2PP002: 2P* -212.889798581 Ry :2P 002: 2P -203.267171548 Ry :3S 002: 3S -39.633890418 Ry :3PP002: 3P* -32.803841914 Ry :3P 002: 3P -31.170968391 Ry :3DD002: 3D* -19.086816005 Ry :3D 002: 3D -18.768654536 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.894 0.000 0.000 -296.894 :1S 003: 1S -129.926689808 Ry :2S 003: 2S -8.940593183 Ry :2PP003: 2P* -5.741222755 Ry :2P 003: 2P -5.693753770 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.963746 0.000000 7235107.789843 7238617.753588 :RTO002: 2 363.250190 0.000000 108207.120987 108570.371177 :RTO003: 3 7.421368 0.000000 1886.237624 1893.658993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4593029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3971780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4275053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1404601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99241 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4624666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4056089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259995 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004651 :DIS : CHARGE DISTANCE ( 0.0069246 for atom 1 spin 1) 0.0020149 :BIG check (qbig,qrms,qtot) 0.231D-02 0.225D-02 0.201D-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 12.25019 DISTAN 0.0002195 :CHARG: CLM CHARGE TOTAL 13.40256 DISTAN 0.0014011 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.8063 Expected 0.3093 Next 0.1116 All 2.3295 :INFO : Bounds 0.469D-01 0.200D+00 0.896D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 6.001 RED 1.806 PRED 0.309 NEXT 0.112 :INFO : DMIXM and Projections 0.469D-01 0.112D+00 :DIRP : |BROYD|= 0.766D-03 |PRATT|= 0.289D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.486D-02 |PRATT|= 0.301D-02 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4627243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.181360 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.788 0.000 0.000 -2.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.788000000 partial forces ------- URS.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42666E+00 :EFG001: EFG = -38.67403 *10**21 V / m**2 V20 TOT/SRF= -33.49269 -0.02814 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.33701 0.00000 0.00000 19.33701 0.00000 0.00000 0.00000 19.33701 0.00000 0.00000 19.33701 0.00000 0.00000 0.00000 -38.67403 0.00000 0.00000 -38.67403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.35910 *10**21 V / m**2 V20 TOT/SRF= 3.77509 -0.05819 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.17955 0.00000 0.00000 -2.17955 0.00000 0.00000 0.00000 -2.17955 0.00000 0.00000 -2.17955 0.00000 0.00000 0.00000 4.35910 0.00000 0.00000 4.35910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57130E+00 :EFG003: EFG = 1.20186 *10**21 V / m**2 V20 TOT/SRF= 1.04084 0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60093 0.00000 0.00000 -0.60093 0.00000 0.00000 0.00000 -0.60093 0.00000 0.00000 -0.60093 0.00000 0.00000 0.00000 1.20186 0.00000 0.00000 1.20186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.846 0.000 0.000 293.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2919902E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2919902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563941E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499550E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499550E-03 :DEN : DENSITY INTEGRALS = -28627.869805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55263 -0.55263 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62095 -1.62095 :VZERO:v0,v0c,v0x -1.38463 -0.55263 -0.83201 v5,v5c,v5x -1.38463 -0.55263 -0.83201 :VZERY:v0,v0c,v0x -2.53981 -1.62095 -0.91886 v5,v5c,v5x -2.53981 -1.62095 -0.91886 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380264 -4.4347917 -2.3101402 -2.2466274 -2.2466274 :EIG00006: -2.2325526 -2.2292328 -2.2292328 -2.2281145 -0.5001792 :EIG00011: -0.4885111 -0.4885111 0.0893841 0.3182645 0.4248370 :EIG00016: 0.5757813 0.5766603 0.5766603 0.7375374 0.7375374 :EIG00021: 0.7513791 0.7610165 0.8063980 0.8096849 0.8146935 :EIG00026: 0.8146935 0.8638702 0.8847075 0.8847075 0.9290600 :EIG00031: 0.9505160 0.9616669 0.9616669 0.9763995 0.9803816 :EIG00036: 1.1089488 1.1775134 1.1775134 1.2043112 1.2529768 :EIG00041: 1.3782698 1.4274759 1.4274759 1.5009380 1.6075705 :EIG00046: 1.6075705 1.6640380 1.6806695 1.7099540 1.7099540 :EIG00051: 1.8285702 1.8565178 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380264 -4.4380264 -4.4347917 -4.4347917 -2.3997204 -2.3997204 -2.3904962 -2.3904962 -2.3101402 -2.3101402 -2.1683680 -2.1683680 -2.1549986 -2.1549986 -2.1522033 -2.1522033 -2.1493739 -2.1493739 -0.8438890 -0.8438890 -0.3319521 -0.3319521 -0.3206942 -0.3206942 0.0893837 0.0893837 0.3182403 0.3182403 0.4247062 0.4247062 0.5721504 0.5721504 0.5753199 0.5753199 0.5837484 0.5837484 0.7364279 0.7364279 0.7377007 0.7377007 0.7504120 0.7504120 0.7652989 0.7652989 0.8031969 0.8031969 0.8057051 0.8057051 0.8159486 0.8159486 0.8194801 0.8194801 0.8648897 0.8648897 0.8669166 0.8669166 0.8835061 0.8835061 0.9236845 0.9236845 0.9412349 0.9412349 0.9564004 0.9564004 0.9763898 0.9763898 0.9847893 0.9847893 0.9951746 0.9951746 1.1090357 1.1090357 1.1761208 1.1761208 1.1834798 1.1834798 1.2031204 1.2031204 1.2526973 1.2526973 1.3786646 1.3786646 1.4225718 1.4225718 1.4350527 1.4350527 1.4993501 1.4993501 1.5884772 1.5884772 1.6291171 1.6291171 1.6642990 1.6642990 1.6901041 1.6901041 1.7075125 1.7075125 1.7120677 1.7120677 1.8305454 1.8305454 1.8569575 1.8569575 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725792 0.856836 1.00000000 :BAN00049: 49 0.753728 0.874697 1.00000000 :BAN00050: 50 0.753728 0.874697 1.00000000 :BAN00051: 51 0.802810 0.907525 0.99160050 :BAN00052: 52 0.802810 0.907525 0.99160050 :BAN00053: 53 0.841000 0.914191 0.92298570 :BAN00054: 54 0.841000 0.914191 0.92298568 :BAN00055: 55 0.866917 0.930794 0.08436148 :BAN00056: 56 0.866917 0.930794 0.08436147 :BAN00057: 57 0.883506 0.955081 0.00105233 :BAN00058: 58 0.883506 0.955081 0.00105233 :BAN00059: 59 0.909440 0.965015 0.00000000 :BAN00060: 60 0.909440 0.965015 0.00000000 :BAN00061: 61 0.939281 0.972185 0.00000000 :BAN00062: 62 0.939281 0.972185 0.00000000 :BAN00063: 63 0.956400 0.978336 0.00000000 Energy to separate low and high energystates: 0.37471 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38994 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.87387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.400132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0429 5.3434 0.6745 2.3345 0.9508 1.8480 0.0000 0.0938 0.0902 0.1494 0.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2934 5.0932 -0.5073 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0876 0.6290 0.2502 0.6781 0.6401 0.6756 2.3250 0.8767 :VZZ001: EFG INSIDE SPHERE 1 = -39.253792 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.427197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2970 6.2603 5.8352 0.0292 1.0864 2.2133 0.0000 1.0111 1.4205 0.8255 2.4666 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2025 0.6343 0.2704 0.7005 5.6433 0.6816 0.0242 0.6801 :VZZ002: EFG INSIDE SPHERE 2 = 4.299077 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.142849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8449 1.0990 0.1735 0.0204 0.3601 0.7563 0.0000 0.0413 0.0322 0.0433 0.0642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2356 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0658 0.6915 1.0495 0.6576 0.1660 0.7007 0.0187 0.6974 :VZZ003: EFG INSIDE SPHERE 3 = 1.188764 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999991 :SUM : SUM OF EIGENVALUES = -66.310073061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.2011966936 = 8.37971971168 sum_i Sigma_oo(i)*n(i)/2= 9.15058746899 *n/2= 9.85016703282 :EORB -0.268194396727 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.646015519 Ry :2S 001: 2S -1588.832966567 Ry :2PP001: 2P* -1531.564856250 Ry :2P 001: 2P -1250.076498305 Ry :3S 001: 3S -400.221856155 Ry :3PP001: 3P* -374.293044965 Ry :3P 001: 3P -309.431695815 Ry :3DD001: 3D* -268.564428192 Ry :3D 001: 3D -255.414468740 Ry :4S 001: 4S -101.151428721 Ry :4PP001: 4P* -89.487955540 Ry :4P 001: 4P -72.578427229 Ry :4DD001: 4D* -54.060184838 Ry :4D 001: 4D -50.952463397 Ry :5S 001: 5S -21.596193533 Ry :5PP001: 5P* -17.076789535 Ry :5P 001: 5P -13.075796505 Ry :4FF001: 4F* -26.624243364 Ry :4F 001: 4F -25.814684480 Ry :5DD001: 5D* -6.472238021 Ry :5D 001: 5D -5.877109400 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378952925 Ry :2S 002: 2S -230.499283883 Ry :2PP002: 2P* -212.889776565 Ry :2P 002: 2P -203.267149651 Ry :3S 002: 3S -39.633872261 Ry :3PP002: 3P* -32.803823671 Ry :3P 002: 3P -31.170950284 Ry :3DD002: 3D* -19.086797719 Ry :3D 002: 3D -18.768636294 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.704 0.000 0.000 -296.704 :1S 003: 1S -129.926651471 Ry :2S 003: 2S -8.940558200 Ry :2PP003: 2P* -5.741187538 Ry :2P 003: 2P -5.693718566 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3510.084435 0.000000 7235107.883410 7238617.967845 :RTO002: 2 363.249277 0.000000 108207.120700 108570.369977 :RTO003: 3 7.421151 0.000000 1886.237594 1893.658745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4597535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.3976137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.4271963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1403289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99242 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4627243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0064624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003327 :DIS : CHARGE DISTANCE ( 0.0064624 for atom 1 spin 1) 0.0017805 :BIG check (qbig,qrms,qtot) 0.215D-02 0.209D-02 0.178D-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 12.25024 DISTAN 0.0002595 :CHARG: CLM CHARGE TOTAL 13.40256 DISTAN 0.0013294 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.604D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.0721 Expected 0.1116 Next 0.0952 All 0.9513 :INFO : Bounds 0.493D-01 0.200D+00 0.105D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 6.041 RED 1.072 PRED 0.112 NEXT 0.095 :INFO : DMIXM and Projections 0.493D-01 0.952D-01 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.362D-03 ANGLE= 82.3 DEGREES :DIRB : |BROYD|= 0.832D-02 |PRATT|= 0.301D-02 ANGLE= 104.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4622155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4058493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.183538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.858 0.000 0.000 -2.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.858000000 partial forces ------- URS.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42671E+00 :EFG001: EFG = -38.87268 *10**21 V / m**2 V20 TOT/SRF= -33.66473 -0.02882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.43634 0.00000 0.00000 19.43634 0.00000 0.00000 0.00000 19.43634 0.00000 0.00000 19.43634 0.00000 0.00000 0.00000 -38.87268 0.00000 0.00000 -38.87268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.36709 *10**21 V / m**2 V20 TOT/SRF= 3.78201 -0.05810 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18354 0.00000 0.00000 -2.18354 0.00000 0.00000 0.00000 -2.18354 0.00000 0.00000 -2.18354 0.00000 0.00000 0.00000 4.36709 0.00000 0.00000 4.36709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57124E+00 :EFG003: EFG = 1.20187 *10**21 V / m**2 V20 TOT/SRF= 1.04085 0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60093 0.00000 0.00000 -0.60093 0.00000 0.00000 0.00000 -0.60093 0.00000 0.00000 -0.60093 0.00000 0.00000 0.00000 1.20187 0.00000 0.00000 1.20187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.353 0.000 0.000 294.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910664E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564135E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499932E-03 :DEN : DENSITY INTEGRALS = -28627.922830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55279 -0.55279 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62083 -1.62083 :VZERO:v0,v0c,v0x -1.38477 -0.55279 -0.83198 v5,v5c,v5x -1.38477 -0.55279 -0.83198 :VZERY:v0,v0c,v0x -2.53969 -1.62083 -0.91886 v5,v5c,v5x -2.53969 -1.62083 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380207 -4.4347860 -2.3098101 -2.2466194 -2.2466194 :EIG00006: -2.2325555 -2.2292249 -2.2292249 -2.2281174 -0.4996574 :EIG00011: -0.4884234 -0.4884234 0.0893447 0.3182555 0.4248234 :EIG00016: 0.5757877 0.5766434 0.5766434 0.7375215 0.7375215 :EIG00021: 0.7514191 0.7610800 0.8063308 0.8096694 0.8147463 :EIG00026: 0.8147463 0.8638786 0.8848868 0.8848868 0.9293981 :EIG00031: 0.9510799 0.9620230 0.9620230 0.9764070 0.9806512 :EIG00036: 1.1089132 1.1775224 1.1775224 1.2044214 1.2530301 :EIG00041: 1.3782963 1.4275977 1.4275977 1.5009691 1.6075769 :EIG00046: 1.6075769 1.6640646 1.6806829 1.7099264 1.7099264 :EIG00051: 1.8285333 1.8565244 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380207 -4.4380207 -4.4347860 -4.4347860 -2.3997154 -2.3997154 -2.3904917 -2.3904917 -2.3098101 -2.3098101 -2.1683601 -2.1683601 -2.1549985 -2.1549985 -2.1522027 -2.1522027 -2.1493660 -2.1493660 -0.8436177 -0.8436177 -0.3316048 -0.3316048 -0.3206172 -0.3206172 0.0893442 0.0893442 0.3182313 0.3182313 0.4246927 0.4246927 0.5721338 0.5721338 0.5753263 0.5753263 0.5837324 0.5837324 0.7364129 0.7364129 0.7376837 0.7376837 0.7504562 0.7504562 0.7653681 0.7653681 0.8032157 0.8032157 0.8056393 0.8056393 0.8159968 0.8159968 0.8195022 0.8195022 0.8648986 0.8648986 0.8670736 0.8670736 0.8838357 0.8838357 0.9239621 0.9239621 0.9415833 0.9415833 0.9567983 0.9567983 0.9764098 0.9764098 0.9851907 0.9851907 0.9954791 0.9954791 1.1090003 1.1090003 1.1761325 1.1761325 1.1834900 1.1834900 1.2032336 1.2032336 1.2527476 1.2527476 1.3786917 1.3786917 1.4226940 1.4226940 1.4351728 1.4351728 1.4993816 1.4993816 1.5884832 1.5884832 1.6291196 1.6291196 1.6643258 1.6643258 1.6901204 1.6901204 1.7074856 1.7074856 1.7120394 1.7120394 1.8305087 1.8305087 1.8569640 1.8569640 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725782 0.857071 1.00000000 :BAN00049: 49 0.753744 0.874870 1.00000000 :BAN00050: 50 0.753744 0.874870 1.00000000 :BAN00051: 51 0.802845 0.907762 0.99151165 :BAN00052: 52 0.802845 0.907762 0.99151165 :BAN00053: 53 0.841008 0.914359 0.92264560 :BAN00054: 54 0.841008 0.914359 0.92264557 :BAN00055: 55 0.867074 0.930869 0.08482950 :BAN00056: 56 0.867074 0.930869 0.08482949 :BAN00057: 57 0.883836 0.955369 0.00101327 :BAN00058: 58 0.883836 0.955369 0.00101327 :BAN00059: 59 0.909726 0.965312 0.00000000 :BAN00060: 60 0.909726 0.965312 0.00000000 :BAN00061: 61 0.939539 0.972330 0.00000000 :BAN00062: 62 0.939539 0.972330 0.00000000 :BAN00063: 63 0.956798 0.978718 0.00000000 Energy to separate low and high energystates: 0.37469 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39016 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.798079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0420 5.3316 0.6468 2.7730 0.9485 1.8381 0.0000 0.0907 0.0867 0.1375 0.3396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2931 5.0930 -0.5070 0.0344 0.2483 0.0095 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0867 0.6250 0.2386 0.6704 0.6124 0.6711 2.7634 0.8728 :VZZ001: EFG INSIDE SPHERE 1 = -43.176530 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.310532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2951 6.2509 5.7302 0.0289 1.0806 2.2092 0.0000 0.9979 1.3799 0.8172 2.4190 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2006 0.6292 0.2610 0.6953 5.5384 0.6798 0.0238 0.6783 :VZZ002: EFG INSIDE SPHERE 2 = 5.397047 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.121952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8433 1.0862 0.1674 0.0200 0.3555 0.7478 0.0000 0.0403 0.0321 0.0418 0.0607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7792 0.2355 0.0495 0.0575 0.0075 -0.6204 0.0017 -1.2328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0641 0.6859 1.0368 0.6525 0.1599 0.6971 0.0184 0.6982 :VZZ003: EFG INSIDE SPHERE 3 = 1.208862 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999903 :SUM : SUM OF EIGENVALUES = -66.270900206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.2037753807 = 8.38056255585 sum_i Sigma_oo(i)*n(i)/2= 9.15148009158 *n/2= 9.83736802618 :EORB -0.267064156985 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645326927 Ry :2S 001: 2S -1588.832268395 Ry :2PP001: 2P* -1531.564160458 Ry :2P 001: 2P -1250.075800308 Ry :3S 001: 3S -400.221152107 Ry :3PP001: 3P* -374.292340621 Ry :3P 001: 3P -309.430993238 Ry :3DD001: 3D* -268.563723725 Ry :3D 001: 3D -255.413764456 Ry :4S 001: 4S -101.150758751 Ry :4PP001: 4P* -89.487285354 Ry :4P 001: 4P -72.577764162 Ry :4DD001: 4D* -54.059521028 Ry :4D 001: 4D -50.951801630 Ry :5S 001: 5S -21.595593221 Ry :5PP001: 5P* -17.076197063 Ry :5P 001: 5P -13.075227141 Ry :4FF001: 4F* -26.623577473 Ry :4F 001: 4F -25.814019684 Ry :5DD001: 5D* -6.471699730 Ry :5D 001: 5D -5.876580510 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378943498 Ry :2S 002: 2S -230.499272088 Ry :2PP002: 2P* -212.889764986 Ry :2P 002: 2P -203.267138020 Ry :3S 002: 3S -39.633861820 Ry :3PP002: 3P* -32.803813207 Ry :3P 002: 3P -31.170939875 Ry :3DD002: 3D* -19.086787023 Ry :3D 002: 3D -18.768625619 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 297.063 0.000 0.000 -297.063 :1S 003: 1S -129.926713180 Ry :2S 003: 2S -8.940620539 Ry :2PP003: 2P* -5.741249827 Ry :2P 003: 2P -5.693780857 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3508.307953 0.000000 7235107.797092 7238616.105045 :RTO002: 2 363.134305 0.000000 108207.120735 108570.255041 :RTO003: 3 7.403871 0.000000 1886.237589 1893.641460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.3368422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.7955595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3105313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1194322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99233 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4622155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4058493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3096889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0870532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0201570 :DIS : CHARGE DISTANCE ( 0.3096889 for atom 1 spin 1) 0.1048218 :BIG check (qbig,qrms,qtot) 0.103D+00 0.106D+00 0.105D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 12.25008 DISTAN 0.0059440 :CHARG: CLM CHARGE TOTAL 13.40255 DISTAN 0.0594645 :REDuction and DMIX in Broyd: 0.9093 0.1819 :INFO : Dynamic rescale 0.631D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 35.5343 Expected 0.0952 Next 0.0061 All 44.4702 :INFO : Bounds 0.246D-01 0.200D+00 0.164D+02 0.246D-01 :DIRM : MEMORY 8/8 RESCALE 6.314 RED 35.534 PRED 0.095 NEXT 0.006 :INFO : DMIXM and Projections 0.246D-01 0.610D-02 :DIRP : |BROYD|= 0.542D-03 |PRATT|= 0.433D-02 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.670D-01 ANGLE= 139.4 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4624653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.146010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.710 0.000 0.000 -2.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.710000000 partial forces ------- URS.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42669E+00 :EFG001: EFG = -38.82342 *10**21 V / m**2 V20 TOT/SRF= -33.62207 -0.02863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.41171 0.00000 0.00000 19.41171 0.00000 0.00000 0.00000 19.41171 0.00000 0.00000 19.41171 0.00000 0.00000 0.00000 -38.82342 0.00000 0.00000 -38.82342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71505E+00 :EFG002: EFG = 4.36919 *10**21 V / m**2 V20 TOT/SRF= 3.78383 -0.05812 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18459 0.00000 0.00000 -2.18459 0.00000 0.00000 0.00000 -2.18459 0.00000 0.00000 -2.18459 0.00000 0.00000 0.00000 4.36919 0.00000 0.00000 4.36919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57128E+00 :EFG003: EFG = 1.20193 *10**21 V / m**2 V20 TOT/SRF= 1.04090 0.02417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60096 0.00000 0.00000 -0.60096 0.00000 0.00000 0.00000 -0.60096 0.00000 0.00000 -0.60096 0.00000 0.00000 0.00000 1.20193 0.00000 0.00000 1.20193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.201 0.000 0.000 294.201 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2907581E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2907581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564135E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499750E-03 :DEN : DENSITY INTEGRALS = -28627.899642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55277 -0.55277 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62087 -1.62087 :VZERO:v0,v0c,v0x -1.38477 -0.55277 -0.83200 v5,v5c,v5x -1.38477 -0.55277 -0.83200 :VZERY:v0,v0c,v0x -2.53973 -1.62087 -0.91886 v5,v5c,v5x -2.53973 -1.62087 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380263 -4.4347916 -2.3099723 -2.2466235 -2.2466235 :EIG00006: -2.2325585 -2.2292292 -2.2292292 -2.2281204 -0.4998307 :EIG00011: -0.4885104 -0.4885104 0.0893651 0.3182669 0.4248337 :EIG00016: 0.5757889 0.5766492 0.5766492 0.7375316 0.7375316 :EIG00021: 0.7513965 0.7610667 0.8063391 0.8096769 0.8147278 :EIG00026: 0.8147278 0.8638771 0.8847800 0.8847800 0.9292290 :EIG00031: 0.9508735 0.9618489 0.9618489 0.9764057 0.9805170 :EIG00036: 1.1088999 1.1774967 1.1774967 1.2043829 1.2530124 :EIG00041: 1.3782850 1.4275494 1.4275494 1.5009636 1.6075794 :EIG00046: 1.6075794 1.6640543 1.6806883 1.7099435 1.7099435 :EIG00051: 1.8285281 1.8565284 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380263 -4.4380263 -4.4347916 -4.4347916 -2.3997196 -2.3997196 -2.3904959 -2.3904959 -2.3099723 -2.3099723 -2.1683640 -2.1683640 -2.1550016 -2.1550016 -2.1522059 -2.1522059 -2.1493701 -2.1493701 -0.8437514 -0.8437514 -0.3317382 -0.3317382 -0.3206964 -0.3206964 0.0893646 0.0893646 0.3182427 0.3182427 0.4247030 0.4247030 0.5721401 0.5721401 0.5753275 0.5753275 0.5837369 0.5837369 0.7364230 0.7364230 0.7376940 0.7376940 0.7504315 0.7504315 0.7653527 0.7653527 0.8032103 0.8032103 0.8056469 0.8056469 0.8159799 0.8159799 0.8194953 0.8194953 0.8648969 0.8648969 0.8669616 0.8669616 0.8836956 0.8836956 0.9238103 0.9238103 0.9414252 0.9414252 0.9566240 0.9566240 0.9764038 0.9764038 0.9850135 0.9850135 0.9953321 0.9953321 1.1089870 1.1089870 1.1761091 1.1761091 1.1834597 1.1834597 1.2031942 1.2031942 1.2527307 1.2527307 1.3786801 1.3786801 1.4226457 1.4226457 1.4351251 1.4351251 1.4993758 1.4993758 1.5884861 1.5884861 1.6291238 1.6291238 1.6643154 1.6643154 1.6901245 1.6901245 1.7075021 1.7075021 1.7120568 1.7120568 1.8305036 1.8305036 1.8569680 1.8569680 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725786 0.856977 1.00000000 :BAN00049: 49 0.753738 0.874796 1.00000000 :BAN00050: 50 0.753738 0.874796 1.00000000 :BAN00051: 51 0.802829 0.907641 0.99151826 :BAN00052: 52 0.802829 0.907641 0.99151826 :BAN00053: 53 0.840999 0.914234 0.92278540 :BAN00054: 54 0.840999 0.914234 0.92278538 :BAN00055: 55 0.866962 0.930848 0.08467770 :BAN00056: 56 0.866962 0.930848 0.08467769 :BAN00057: 57 0.883696 0.955255 0.00101865 :BAN00058: 58 0.883696 0.955255 0.00101865 :BAN00059: 59 0.909572 0.965155 0.00000000 :BAN00060: 60 0.909572 0.965155 0.00000000 :BAN00061: 61 0.939413 0.972224 0.00000000 :BAN00062: 62 0.939413 0.972224 0.00000000 :BAN00063: 63 0.956624 0.978569 0.00000000 Energy to separate low and high energystates: 0.37470 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39004 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86653 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.610546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0424 5.3371 0.6593 2.5670 0.9496 1.8426 0.0000 0.0922 0.0881 0.1428 0.3440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2932 5.0931 -0.5071 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0871 0.6268 0.2440 0.6742 0.6249 0.6732 2.5575 0.8746 :VZZ001: EFG INSIDE SPHERE 1 = -40.279307 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.366959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2960 6.2553 5.7812 0.0290 1.0832 2.2112 0.0000 1.0038 1.4027 0.8209 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2015 0.6310 0.2654 0.6979 5.5894 0.6807 0.0240 0.6791 :VZZ002: EFG INSIDE SPHERE 2 = 5.082462 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.131557 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8441 1.0921 0.1701 0.0202 0.3577 0.7517 0.0000 0.0408 0.0322 0.0425 0.0623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0649 0.6885 1.0426 0.6548 0.1626 0.6987 0.0186 0.6981 :VZZ003: EFG INSIDE SPHERE 3 = 1.198627 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999990 :SUM : SUM OF EIGENVALUES = -66.289209242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.57337715024 = 8.57337632379 sum_i Sigma_oo(i)*n(i)/2= 9.58476325086 *n/2= 10.2998822069 :EORB -0.273893093845 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645570766 Ry :2S 001: 2S -1588.832523886 Ry :2PP001: 2P* -1531.564412974 Ry :2P 001: 2P -1250.076055639 Ry :3S 001: 3S -400.221426400 Ry :3PP001: 3P* -374.292613544 Ry :3P 001: 3P -309.431268454 Ry :3DD001: 3D* -268.563996119 Ry :3D 001: 3D -255.414037705 Ry :4S 001: 4S -101.151043517 Ry :4PP001: 4P* -89.487569896 Ry :4P 001: 4P -72.578049734 Ry :4DD001: 4D* -54.059806265 Ry :4D 001: 4D -50.952087144 Ry :5S 001: 5S -21.595871936 Ry :5PP001: 5P* -17.076473058 Ry :5P 001: 5P -13.075495004 Ry :4FF001: 4F* -26.623863237 Ry :4F 001: 4F -25.814305555 Ry :5DD001: 5D* -6.471955045 Ry :5D 001: 5D -5.876831985 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378969182 Ry :2S 002: 2S -230.499295689 Ry :2PP002: 2P* -212.889789001 Ry :2P 002: 2P -203.267161941 Ry :3S 002: 3S -39.633880029 Ry :3PP002: 3P* -32.803831545 Ry :3P 002: 3P -31.170957999 Ry :3DD002: 3D* -19.086805650 Ry :3D 002: 3D -18.768644174 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.961 0.000 0.000 -296.961 :1S 003: 1S -129.926684801 Ry :2S 003: 2S -8.940589027 Ry :2PP003: 2P* -5.741218544 Ry :2P 003: 2P -5.693749562 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.180522 0.000000 7235107.793989 7238616.974511 :RTO002: 2 363.187127 0.000000 108207.121045 108570.308172 :RTO003: 3 7.412090 0.000000 1886.237616 1893.649706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.3923980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.6080272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3669584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1290369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99242 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4624653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1610399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0445124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0107437 :DIS : CHARGE DISTANCE ( 0.1610399 for atom 1 spin 1) 0.0543104 :BIG check (qbig,qrms,qtot) 0.537D-01 0.549D-01 0.543D-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 12.25019 DISTAN 0.0031036 :CHARG: CLM CHARGE TOTAL 13.40255 DISTAN 0.0309023 :REDuction and DMIX in Broyd: 0.9960 0.1992 :INFO : Dynamic rescale 0.659D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.5209 Expected 0.0061 Next 0.0103 All 0.5197 :INFO : Bounds 0.474D-01 0.200D+00 0.970D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 6.590 RED 0.521 PRED 0.006 NEXT 0.010 :INFO : DMIXM and Projections 0.474D-01 0.103D-01 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.454D-02 ANGLE= 83.9 DEGREES :DIRB : |BROYD|= 0.959D-03 |PRATT|= 0.670D-01 ANGLE= 106.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4625269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.169789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.760 0.000 0.000 -2.760 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.760 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.760000000 partial forces ------- URS.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42669E+00 :EFG001: EFG = -38.80791 *10**21 V / m**2 V20 TOT/SRF= -33.60863 -0.02857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.40395 0.00000 0.00000 19.40395 0.00000 0.00000 0.00000 19.40395 0.00000 0.00000 19.40395 0.00000 0.00000 0.00000 -38.80791 0.00000 0.00000 -38.80791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71504E+00 :EFG002: EFG = 4.36775 *10**21 V / m**2 V20 TOT/SRF= 3.78258 -0.05813 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18388 0.00000 0.00000 -2.18388 0.00000 0.00000 0.00000 -2.18388 0.00000 0.00000 -2.18388 0.00000 0.00000 0.00000 4.36775 0.00000 0.00000 4.36775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57128E+00 :EFG003: EFG = 1.20200 *10**21 V / m**2 V20 TOT/SRF= 1.04096 0.02418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60100 0.00000 0.00000 -0.60100 0.00000 0.00000 0.00000 -0.60100 0.00000 0.00000 -0.60100 0.00000 0.00000 0.00000 1.20200 0.00000 0.00000 1.20200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 294.172 0.000 0.000 294.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910361E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2910361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499805E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499805E-03 :DEN : DENSITY INTEGRALS = -28627.894044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55275 -0.55275 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62088 -1.62088 :VZERO:v0,v0c,v0x -1.38475 -0.55275 -0.83200 v5,v5c,v5x -1.38475 -0.55275 -0.83200 :VZERY:v0,v0c,v0x -2.53975 -1.62088 -0.91886 v5,v5c,v5x -2.53975 -1.62088 -0.91886 :VZERX:v0,v0c,v0x -0.84443 0.00000 -0.84443 v5,v5c,v5x -0.84443 0.00000 -0.84443 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380341 -4.4347995 -2.3099935 -2.2466301 -2.2466301 :EIG00006: -2.2325672 -2.2292358 -2.2292358 -2.2281291 -0.4998731 :EIG00011: -0.4885093 -0.4885093 0.0893659 0.3182645 0.4248322 :EIG00016: 0.5757848 0.5766471 0.5766471 0.7375289 0.7375289 :EIG00021: 0.7513906 0.7610587 0.8063476 0.8096739 0.8147214 :EIG00026: 0.8147214 0.8638724 0.8847694 0.8847694 0.9292068 :EIG00031: 0.9508277 0.9618255 0.9618255 0.9764000 0.9804964 :EIG00036: 1.1089070 1.1774957 1.1774957 1.2043745 1.2530073 :EIG00041: 1.3782798 1.4275397 1.4275397 1.5009579 1.6075770 :EIG00046: 1.6075770 1.6640510 1.6806840 1.7099430 1.7099430 :EIG00051: 1.8285328 1.8565255 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380341 -4.4380341 -4.4347995 -4.4347995 -2.3997269 -2.3997269 -2.3905033 -2.3905033 -2.3099935 -2.3099935 -2.1683705 -2.1683705 -2.1550096 -2.1550096 -2.1522138 -2.1522138 -2.1493767 -2.1493767 -0.8437677 -0.8437677 -0.3317637 -0.3317637 -0.3206948 -0.3206948 0.0893654 0.0893654 0.3182403 0.3182403 0.4247015 0.4247015 0.5721380 0.5721380 0.5753233 0.5753233 0.5837348 0.5837348 0.7364204 0.7364204 0.7376911 0.7376911 0.7504253 0.7504253 0.7653442 0.7653442 0.8032057 0.8032057 0.8056554 0.8056554 0.8159736 0.8159736 0.8194905 0.8194905 0.8648922 0.8648922 0.8669545 0.8669545 0.8836703 0.8836703 0.9237931 0.9237931 0.9414004 0.9414004 0.9565948 0.9565948 0.9763973 0.9763973 0.9849846 0.9849846 0.9953096 0.9953096 1.1089941 1.1089941 1.1761074 1.1761074 1.1834591 1.1834591 1.2031855 1.2031855 1.2527259 1.2527259 1.3786749 1.3786749 1.4226360 1.4226360 1.4351157 1.4351157 1.4993702 1.4993702 1.5884836 1.5884836 1.6291216 1.6291216 1.6643121 1.6643121 1.6901200 1.6901200 1.7075017 1.7075017 1.7120564 1.7120564 1.8305083 1.8305083 1.8569651 1.8569651 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725783 0.856958 1.00000000 :BAN00049: 49 0.753733 0.874781 1.00000000 :BAN00050: 50 0.753733 0.874781 1.00000000 :BAN00051: 51 0.802822 0.907624 0.99152877 :BAN00052: 52 0.802822 0.907624 0.99152877 :BAN00053: 53 0.840998 0.914227 0.92281010 :BAN00054: 54 0.840998 0.914227 0.92281007 :BAN00055: 55 0.866954 0.930841 0.08463823 :BAN00056: 56 0.866954 0.930841 0.08463822 :BAN00057: 57 0.883670 0.955232 0.00102292 :BAN00058: 58 0.883670 0.955232 0.00102292 :BAN00059: 59 0.909554 0.965136 0.00000000 :BAN00060: 60 0.909554 0.965136 0.00000000 :BAN00061: 61 0.939396 0.972218 0.00000000 :BAN00062: 62 0.939396 0.972218 0.00000000 :BAN00063: 63 0.956595 0.978538 0.00000000 Energy to separate low and high energystates: 0.37470 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39003 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86878 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.540255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3393 0.6645 2.4891 0.9500 1.8445 0.0000 0.0927 0.0887 0.1452 0.3458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2932 5.0931 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6277 0.2462 0.6756 0.6301 0.6739 2.4796 0.8756 :VZZ001: EFG INSIDE SPHERE 1 = -39.758148 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.386871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2963 6.2570 5.7991 0.0291 1.0843 2.2119 0.0000 1.0064 1.4090 0.8222 2.4486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2092 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2018 0.6323 0.2670 0.6988 5.6072 0.6810 0.0240 0.6794 :VZZ002: EFG INSIDE SPHERE 2 = 4.809368 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.135317 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8444 1.0944 0.1712 0.0203 0.3584 0.7533 0.0000 0.0409 0.0322 0.0428 0.0629 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6205 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0652 0.6896 1.0449 0.6558 0.1637 0.6993 0.0186 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.200579 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999969 :SUM : SUM OF EIGENVALUES = -66.295049550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.73207351987 = 8.65510689884 sum_i Sigma_oo(i)*n(i)/2= 9.77156318808 *n/2= 10.515693063 :EORB -0.278090931546 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645645736 Ry :2S 001: 2S -1588.832598003 Ry :2PP001: 2P* -1531.564487323 Ry :2P 001: 2P -1250.076129758 Ry :3S 001: 3S -400.221497081 Ry :3PP001: 3P* -374.292684632 Ry :3P 001: 3P -309.431338589 Ry :3DD001: 3D* -268.564067365 Ry :3D 001: 3D -255.414108698 Ry :4S 001: 4S -101.151104276 Ry :4PP001: 4P* -89.487630759 Ry :4P 001: 4P -72.578108821 Ry :4DD001: 4D* -54.059865598 Ry :4D 001: 4D -50.952145973 Ry :5S 001: 5S -21.595919596 Ry :5PP001: 5P* -17.076519765 Ry :5P 001: 5P -13.075538938 Ry :4FF001: 4F* -26.623922894 Ry :4F 001: 4F -25.814364952 Ry :5DD001: 5D* -6.471995675 Ry :5D 001: 5D -5.876871622 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378979425 Ry :2S 002: 2S -230.499306372 Ry :2PP002: 2P* -212.889799687 Ry :2P 002: 2P -203.267172630 Ry :3S 002: 3S -39.633889656 Ry :3PP002: 3P* -32.803841199 Ry :3P 002: 3P -31.170967622 Ry :3DD002: 3D* -19.086815419 Ry :3D 002: 3D -18.768653931 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.940 0.000 0.000 -296.940 :1S 003: 1S -129.926683656 Ry :2S 003: 2S -8.940588254 Ry :2PP003: 2P* -5.741217744 Ry :2P 003: 2P -5.693748763 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.468113 0.000000 7235107.812856 7238617.280969 :RTO002: 2 363.206934 0.000000 108207.121066 108570.328000 :RTO003: 3 7.415049 0.000000 1886.237613 1893.652662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4153246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5377365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3868701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1327969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99240 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4625269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4055567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1049825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0295153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0070539 :DIS : CHARGE DISTANCE ( 0.1049825 for atom 1 spin 1) 0.0356242 :BIG check (qbig,qrms,qtot) 0.350D-01 0.359D-01 0.356D-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 12.25021 DISTAN 0.0020576 :CHARG: CLM CHARGE TOTAL 13.40255 DISTAN 0.0201635 :REDuction and DMIX in Broyd: 1.0308 0.2000 :INFO : Dynamic rescale 0.674D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.6577 Expected 0.0103 Next 0.0178 All 0.6525 :INFO : Bounds 0.727D-01 0.200D+00 0.561D+01 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 6.742 RED 0.658 PRED 0.010 NEXT 0.018 :INFO : DMIXM and Projections 0.727D-01 0.178D-01 :DIRP : |BROYD|= 0.611D-03 |PRATT|= 0.472D-02 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.670D-01 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4627059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.179459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.768 0.000 0.000 -2.768 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.768 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.768000000 partial forces ------- URS.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42671E+00 :EFG001: EFG = -38.73759 *10**21 V / m**2 V20 TOT/SRF= -33.54774 -0.02832 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.36880 0.00000 0.00000 19.36880 0.00000 0.00000 0.00000 19.36880 0.00000 0.00000 19.36880 0.00000 0.00000 0.00000 -38.73759 0.00000 0.00000 -38.73759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71502E+00 :EFG002: EFG = 4.36013 *10**21 V / m**2 V20 TOT/SRF= 3.77598 -0.05820 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.18006 0.00000 0.00000 -2.18006 0.00000 0.00000 0.00000 -2.18006 0.00000 0.00000 -2.18006 0.00000 0.00000 0.00000 4.36013 0.00000 0.00000 4.36013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57128E+00 :EFG003: EFG = 1.20209 *10**21 V / m**2 V20 TOT/SRF= 1.04104 0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60105 0.00000 0.00000 -0.60105 0.00000 0.00000 0.00000 -0.60105 0.00000 0.00000 -0.60105 0.00000 0.00000 0.00000 1.20209 0.00000 0.00000 1.20209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.815 0.000 0.000 293.815 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2917503E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2917503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499405E-03 :DEN : DENSITY INTEGRALS = -28627.880582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55265 -0.55265 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62092 -1.62092 :VZERO:v0,v0c,v0x -1.38466 -0.55265 -0.83201 v5,v5c,v5x -1.38466 -0.55265 -0.83201 :VZERY:v0,v0c,v0x -2.53979 -1.62092 -0.91886 v5,v5c,v5x -2.53979 -1.62092 -0.91886 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380881 -4.4348536 -2.3100249 -2.2466845 -2.2466845 :EIG00006: -2.2326108 -2.2292905 -2.2292905 -2.2281729 -0.5000013 :EIG00011: -0.4884683 -0.4884683 0.0893714 0.3182410 0.4248228 :EIG00016: 0.5757452 0.5766332 0.5766332 0.7375097 0.7375097 :EIG00021: 0.7513726 0.7610258 0.8063945 0.8096634 0.8146915 :EIG00026: 0.8146915 0.8638260 0.8847707 0.8847707 0.9291738 :EIG00031: 0.9507038 0.9617865 0.9617865 0.9763496 0.9804580 :EIG00036: 1.1089529 1.1775121 1.1775121 1.2043596 1.2529884 :EIG00041: 1.3782580 1.4275092 1.4275092 1.5009151 1.6075605 :EIG00046: 1.6075605 1.6640445 1.6806747 1.7099409 1.7099409 :EIG00051: 1.8285614 1.8565102 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380881 -4.4380881 -4.4348536 -4.4348536 -2.3997790 -2.3997790 -2.3905551 -2.3905551 -2.3100249 -2.3100249 -2.1684246 -2.1684246 -2.1550561 -2.1550561 -2.1522608 -2.1522608 -2.1494311 -2.1494311 -0.8437897 -0.8437897 -0.3318286 -0.3318286 -0.3206540 -0.3206540 0.0893709 0.0893709 0.3182168 0.3182168 0.4246921 0.4246921 0.5721242 0.5721242 0.5752838 0.5752838 0.5837207 0.5837207 0.7364021 0.7364021 0.7376705 0.7376705 0.7504073 0.7504073 0.7653101 0.7653101 0.8031875 0.8031875 0.8057022 0.8057022 0.8159427 0.8159427 0.8194698 0.8194698 0.8648460 0.8648460 0.8669719 0.8669719 0.8836187 0.8836187 0.9237752 0.9237752 0.9413511 0.9413511 0.9565326 0.9565326 0.9763456 0.9763456 0.9849227 0.9849227 0.9952670 0.9952670 1.1090398 1.1090398 1.1761205 1.1761205 1.1834789 1.1834789 1.2031695 1.2031695 1.2527080 1.2527080 1.3786530 1.3786530 1.4226053 1.4226053 1.4350857 1.4350857 1.4993282 1.4993282 1.5884676 1.5884676 1.6291057 1.6291057 1.6643056 1.6643056 1.6901091 1.6901091 1.7074999 1.7074999 1.7120541 1.7120541 1.8305366 1.8305366 1.8569498 1.8569498 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725761 0.856902 1.00000000 :BAN00049: 49 0.753703 0.874733 1.00000000 :BAN00050: 50 0.753703 0.874733 1.00000000 :BAN00051: 51 0.802787 0.907598 0.99157234 :BAN00052: 52 0.802787 0.907598 0.99157234 :BAN00053: 53 0.840998 0.914245 0.92286990 :BAN00054: 54 0.840998 0.914245 0.92286988 :BAN00055: 55 0.866972 0.930818 0.08451874 :BAN00056: 56 0.866972 0.930818 0.08451873 :BAN00057: 57 0.883619 0.955169 0.00103904 :BAN00058: 58 0.883619 0.955169 0.00103904 :BAN00059: 59 0.909533 0.965113 0.00000000 :BAN00060: 60 0.909533 0.965113 0.00000000 :BAN00061: 61 0.939366 0.972233 0.00000000 :BAN00062: 62 0.939366 0.972233 0.00000000 :BAN00063: 63 0.956533 0.978451 0.00000000 Energy to separate low and high energystates: 0.37469 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39002 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86948 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.517051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3401 0.6661 2.4635 0.9502 1.8451 0.0000 0.0928 0.0889 0.1459 0.3464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6277 0.2469 0.6760 0.6317 0.6743 2.4540 0.8762 :VZZ001: EFG INSIDE SPHERE 1 = -39.617803 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.393779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2964 6.2576 5.8052 0.0291 1.0847 2.2121 0.0000 1.0071 1.4112 0.8228 2.4515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2019 0.6321 0.2676 0.6991 5.6133 0.6811 0.0241 0.6795 :VZZ002: EFG INSIDE SPHERE 2 = 4.724876 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136473 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8444 1.0951 0.1716 0.0203 0.3587 0.7538 0.0000 0.0410 0.0322 0.0428 0.0631 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0653 0.6896 1.0456 0.6560 0.1641 0.6996 0.0186 0.6978 :VZZ003: EFG INSIDE SPHERE 3 = 1.198873 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999978 :SUM : SUM OF EIGENVALUES = -66.298001255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.79800911556 = 8.68932322269 sum_i Sigma_oo(i)*n(i)/2= 9.84923858859 *n/2= 10.5852248336 :EORB -0.278355245549 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645773515 Ry :2S 001: 2S -1588.832725616 Ry :2PP001: 2P* -1531.564614999 Ry :2P 001: 2P -1250.076257357 Ry :3S 001: 3S -400.221621005 Ry :3PP001: 3P* -374.292809085 Ry :3P 001: 3P -309.431461697 Ry :3DD001: 3D* -268.564192024 Ry :3D 001: 3D -255.414233028 Ry :4S 001: 4S -101.151212730 Ry :4PP001: 4P* -89.487739361 Ry :4P 001: 4P -72.578214575 Ry :4DD001: 4D* -54.059971730 Ry :4D 001: 4D -50.952251297 Ry :5S 001: 5S -21.596005776 Ry :5PP001: 5P* -17.076604097 Ry :5P 001: 5P -13.075617864 Ry :4FF001: 4F* -26.624029636 Ry :4F 001: 4F -25.814471273 Ry :5DD001: 5D* -6.472067887 Ry :5D 001: 5D -5.876941823 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.379049758 Ry :2S 002: 2S -230.499377284 Ry :2PP002: 2P* -212.889870778 Ry :2P 002: 2P -203.267243689 Ry :3S 002: 3S -39.633955045 Ry :3PP002: 3P* -32.803906726 Ry :3P 002: 3P -31.171032961 Ry :3DD002: 3D* -19.086881425 Ry :3D 002: 3D -18.768719869 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.683 0.000 0.000 -296.683 :1S 003: 1S -129.926674403 Ry :2S 003: 2S -8.940579684 Ry :2PP003: 2P* -5.741209122 Ry :2P 003: 2P -5.693740144 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.569597 0.000000 7235107.843733 7238617.413330 :RTO002: 2 363.216015 0.000000 108207.121281 108570.337296 :RTO003: 3 7.415952 0.000000 1886.237606 1893.653559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4224098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5145320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3937787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1339527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99240 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4627059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0866330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0242697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0059186 :DIS : CHARGE DISTANCE ( 0.0866330 for atom 1 spin 1) 0.0294019 :BIG check (qbig,qrms,qtot) 0.289D-01 0.296D-01 0.294D-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 12.25020 DISTAN 0.0017069 :CHARG: CLM CHARGE TOTAL 13.40256 DISTAN 0.0166353 :REDuction and DMIX in Broyd: 1.0425 0.2000 :INFO : Dynamic rescale 0.682D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.8273 Expected 0.0178 Next 0.0197 All 0.8250 :INFO : Bounds 0.881D-01 0.200D+00 0.508D+01 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 6.824 RED 0.827 PRED 0.018 NEXT 0.020 :INFO : DMIXM and Projections 0.881D-01 0.197D-01 :DIRP : |BROYD|= 0.802D-03 |PRATT|= 0.481D-02 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.357D-02 |PRATT|= 0.670D-01 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4629155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4258808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.181104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.868 0.000 0.000 -2.868 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.868 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.868000000 partial forces ------- URS.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42673E+00 :EFG001: EFG = -38.66568 *10**21 V / m**2 V20 TOT/SRF= -33.48546 -0.02805 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.33284 0.00000 0.00000 19.33284 0.00000 0.00000 0.00000 19.33284 0.00000 0.00000 19.33284 0.00000 0.00000 0.00000 -38.66568 0.00000 0.00000 -38.66568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71501E+00 :EFG002: EFG = 4.34941 *10**21 V / m**2 V20 TOT/SRF= 3.76670 -0.05827 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.17470 0.00000 0.00000 -2.17470 0.00000 0.00000 0.00000 -2.17470 0.00000 0.00000 -2.17470 0.00000 0.00000 0.00000 4.34941 0.00000 0.00000 4.34941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57128E+00 :EFG003: EFG = 1.20228 *10**21 V / m**2 V20 TOT/SRF= 1.04120 0.02421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60114 0.00000 0.00000 -0.60114 0.00000 0.00000 0.00000 -0.60114 0.00000 0.00000 -0.60114 0.00000 0.00000 0.00000 1.20228 0.00000 0.00000 1.20228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.577 0.000 0.000 293.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2926961E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2926961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8498945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8498945E-03 :DEN : DENSITY INTEGRALS = -28627.867074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55255 -0.55255 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62096 -1.62096 :VZERO:v0,v0c,v0x -1.38456 -0.55255 -0.83201 v5,v5c,v5x -1.38456 -0.55255 -0.83201 :VZERY:v0,v0c,v0x -2.53983 -1.62096 -0.91887 v5,v5c,v5x -2.53983 -1.62096 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4381362 -4.4349017 -2.3100560 -2.2467323 -2.2467323 :EIG00006: -2.2326516 -2.2293386 -2.2293386 -2.2282138 -0.5001388 :EIG00011: -0.4884206 -0.4884206 0.0893721 0.3182166 0.4248109 :EIG00016: 0.5757096 0.5766197 0.5766197 0.7374901 0.7374901 :EIG00021: 0.7513566 0.7609899 0.8064448 0.8096506 0.8146631 :EIG00026: 0.8146631 0.8637852 0.8847730 0.8847730 0.9291411 :EIG00031: 0.9505700 0.9617488 0.9617488 0.9763050 0.9804198 :EIG00036: 1.1090030 1.1775274 1.1775274 1.2043399 1.2529687 :EIG00041: 1.3782365 1.4274789 1.4274789 1.5008746 1.6075429 :EIG00046: 1.6075429 1.6640355 1.6806569 1.7099346 1.7099346 :EIG00051: 1.8285929 1.8564920 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4381362 -4.4381362 -4.4349017 -4.4349017 -2.3998254 -2.3998254 -2.3906013 -2.3906013 -2.3100560 -2.3100560 -2.1684721 -2.1684721 -2.1550987 -2.1550987 -2.1523036 -2.1523036 -2.1494788 -2.1494788 -0.8438106 -0.8438106 -0.3318969 -0.3318969 -0.3206070 -0.3206070 0.0893716 0.0893716 0.3181924 0.3181924 0.4246801 0.4246801 0.5721106 0.5721106 0.5752482 0.5752482 0.5837074 0.5837074 0.7363834 0.7363834 0.7376498 0.7376498 0.7503913 0.7503913 0.7652729 0.7652729 0.8031683 0.8031683 0.8057523 0.8057523 0.8159135 0.8159135 0.8194489 0.8194489 0.8648053 0.8648053 0.8669928 0.8669928 0.8835626 0.8835626 0.9237596 0.9237596 0.9413000 0.9413000 0.9564679 0.9564679 0.9762994 0.9762994 0.9848591 0.9848591 0.9952243 0.9952243 1.1090897 1.1090897 1.1761319 1.1761319 1.1834981 1.1834981 1.2031486 1.2031486 1.2526894 1.2526894 1.3786315 1.3786315 1.4225747 1.4225747 1.4350560 1.4350560 1.4992885 1.4992885 1.5884502 1.5884502 1.6290885 1.6290885 1.6642966 1.6642966 1.6900902 1.6900902 1.7074940 1.7074940 1.7120478 1.7120478 1.8305677 1.8305677 1.8569317 1.8569317 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725740 0.856845 1.00000000 :BAN00049: 49 0.753674 0.874685 1.00000000 :BAN00050: 50 0.753674 0.874685 1.00000000 :BAN00051: 51 0.802756 0.907573 0.99162135 :BAN00052: 52 0.802756 0.907573 0.99162135 :BAN00053: 53 0.840999 0.914269 0.92293104 :BAN00054: 54 0.840999 0.914269 0.92293102 :BAN00055: 55 0.866993 0.930791 0.08439017 :BAN00056: 56 0.866993 0.930791 0.08439017 :BAN00057: 57 0.883563 0.955103 0.00105745 :BAN00058: 58 0.883563 0.955103 0.00105745 :BAN00059: 59 0.909517 0.965093 0.00000000 :BAN00060: 60 0.909517 0.965093 0.00000000 :BAN00061: 61 0.939336 0.972252 0.00000000 :BAN00062: 62 0.939336 0.972252 0.00000000 :BAN00063: 63 0.956468 0.978359 0.00000000 Energy to separate low and high energystates: 0.37468 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39000 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86971 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.508392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3403 0.6665 2.4542 0.9502 1.8453 0.0000 0.0929 0.0890 0.1460 0.3465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6280 0.2471 0.6764 0.6321 0.6743 2.4446 0.8760 :VZZ001: EFG INSIDE SPHERE 1 = -40.217043 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.396908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2965 6.2577 5.8081 0.0291 1.0848 2.2122 0.0000 1.0072 1.4122 0.8232 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2140 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2019 0.6329 0.2678 0.6992 5.6162 0.6810 0.0241 0.6795 :VZZ002: EFG INSIDE SPHERE 2 = 4.722556 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0953 0.1717 0.0203 0.3588 0.7539 0.0000 0.0410 0.0322 0.0429 0.0632 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0654 0.6898 1.0458 0.6562 0.1642 0.6996 0.0187 0.6977 :VZZ003: EFG INSIDE SPHERE 3 = 1.195205 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999968 :SUM : SUM OF EIGENVALUES = -66.302660638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.80751536109 = 8.69542854609 sum_i Sigma_oo(i)*n(i)/2= 9.85965479625 *n/2= 10.5912896656 :EORB -0.278102306297 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645913207 Ry :2S 001: 2S -1588.832865290 Ry :2PP001: 2P* -1531.564754720 Ry :2P 001: 2P -1250.076397008 Ry :3S 001: 3S -400.221756100 Ry :3PP001: 3P* -374.292944832 Ry :3P 001: 3P -309.431595781 Ry :3DD001: 3D* -268.564328042 Ry :3D 001: 3D -255.414368637 Ry :4S 001: 4S -101.151328812 Ry :4PP001: 4P* -89.487855629 Ry :4P 001: 4P -72.578327397 Ry :4DD001: 4D* -54.060085036 Ry :4D 001: 4D -50.952363633 Ry :5S 001: 5S -21.596096218 Ry :5PP001: 5P* -17.076692498 Ry :5P 001: 5P -13.075700305 Ry :4FF001: 4F* -26.624143735 Ry :4F 001: 4F -25.814584868 Ry :5DD001: 5D* -6.472142988 Ry :5D 001: 5D -5.877014730 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.379103133 Ry :2S 002: 2S -230.499433382 Ry :2PP002: 2P* -212.889926699 Ry :2P 002: 2P -203.267299659 Ry :3S 002: 3S -39.634008753 Ry :3PP002: 3P* -32.803960489 Ry :3P 002: 3P -31.171086652 Ry :3DD002: 3D* -19.086935542 Ry :3D 002: 3D -18.768773958 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.520 0.000 0.000 -296.520 :1S 003: 1S -129.926679817 Ry :2S 003: 2S -8.940584476 Ry :2PP003: 2P* -5.741213949 Ry :2P 003: 2P -5.693744967 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.627179 0.000000 7235107.879495 7238617.506674 :RTO002: 2 363.221937 0.000000 108207.121284 108570.343221 :RTO003: 3 7.416257 0.000000 1886.237613 1893.653870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4240319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5058736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3969073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1343370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99239 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4629155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4258808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0799958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0218501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0055251 :DIS : CHARGE DISTANCE ( 0.0799958 for atom 1 spin 1) 0.0269492 :BIG check (qbig,qrms,qtot) 0.267D-01 0.272D-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 12.25023 DISTAN 0.0015518 :CHARG: CLM CHARGE TOTAL 13.40257 DISTAN 0.0153306 :REDuction and DMIX in Broyd: 1.0470 0.2000 :INFO : Dynamic rescale 0.721D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9154 Expected 0.0197 Next 0.0173 All 0.9215 :INFO : Bounds 0.956D-01 0.200D+00 0.578D+01 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 7.211 RED 0.915 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.956D-01 0.173D-01 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.501D-02 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.671D-01 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4628593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.184046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.943 0.000 0.000 -2.943 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.943 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.943000000 partial forces ------- URS.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42672E+00 :EFG001: EFG = -38.69940 *10**21 V / m**2 V20 TOT/SRF= -33.51466 -0.02817 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.34970 0.00000 0.00000 19.34970 0.00000 0.00000 0.00000 19.34970 0.00000 0.00000 19.34970 0.00000 0.00000 0.00000 -38.69940 0.00000 0.00000 -38.69940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71502E+00 :EFG002: EFG = 4.35325 *10**21 V / m**2 V20 TOT/SRF= 3.77002 -0.05823 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.17662 0.00000 0.00000 -2.17662 0.00000 0.00000 0.00000 -2.17662 0.00000 0.00000 -2.17662 0.00000 0.00000 0.00000 4.35325 0.00000 0.00000 4.35325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57127E+00 :EFG003: EFG = 1.20239 *10**21 V / m**2 V20 TOT/SRF= 1.04130 0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60120 0.00000 0.00000 -0.60120 0.00000 0.00000 0.00000 -0.60120 0.00000 0.00000 -0.60120 0.00000 0.00000 0.00000 1.20239 0.00000 0.00000 1.20239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.882 0.000 0.000 293.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2926687E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2926687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563909E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499271E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499271E-03 :DEN : DENSITY INTEGRALS = -28627.872882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55260 -0.55260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62094 -1.62094 :VZERO:v0,v0c,v0x -1.38460 -0.55260 -0.83201 v5,v5c,v5x -1.38460 -0.55260 -0.83201 :VZERY:v0,v0c,v0x -2.53981 -1.62094 -0.91887 v5,v5c,v5x -2.53981 -1.62094 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4381033 -4.4348688 -2.3100429 -2.2466964 -2.2466964 :EIG00006: -2.2326306 -2.2293024 -2.2293024 -2.2281927 -0.5000868 :EIG00011: -0.4884361 -0.4884361 0.0893646 0.3182295 0.4248134 :EIG00016: 0.5757360 0.5766267 0.5766267 0.7374995 0.7374995 :EIG00021: 0.7513655 0.7610038 0.8064228 0.8096517 0.8146796 :EIG00026: 0.8146796 0.8638173 0.8847704 0.8847704 0.9291547 :EIG00031: 0.9506174 0.9617655 0.9617655 0.9763388 0.9804373 :EIG00036: 1.1089824 1.1775158 1.1775158 1.2043409 1.2529772 :EIG00041: 1.3782477 1.4274945 1.4274945 1.5009010 1.6075514 :EIG00046: 1.6075514 1.6640362 1.6806527 1.7099317 1.7099317 :EIG00051: 1.8285801 1.8564975 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4381033 -4.4381033 -4.4348688 -4.4348688 -2.3997934 -2.3997934 -2.3905699 -2.3905699 -2.3100429 -2.3100429 -2.1684364 -2.1684364 -2.1550734 -2.1550734 -2.1522777 -2.1522777 -2.1494429 -2.1494429 -0.8438010 -0.8438010 -0.3318700 -0.3318700 -0.3206226 -0.3206226 0.0893641 0.0893641 0.3182053 0.3182053 0.4246826 0.4246826 0.5721174 0.5721174 0.5752746 0.5752746 0.5837148 0.5837148 0.7363922 0.7363922 0.7376600 0.7376600 0.7504001 0.7504001 0.7652873 0.7652873 0.8031757 0.8031757 0.8057304 0.8057304 0.8159308 0.8159308 0.8194582 0.8194582 0.8648372 0.8648372 0.8669847 0.8669847 0.8835803 0.8835803 0.9237679 0.9237679 0.9413192 0.9413192 0.9564928 0.9564928 0.9763333 0.9763333 0.9848843 0.9848843 0.9952430 0.9952430 1.1090691 1.1090691 1.1761213 1.1761213 1.1834857 1.1834857 1.2031502 1.2031502 1.2526974 1.2526974 1.3786427 1.3786427 1.4225902 1.4225902 1.4350714 1.4350714 1.4993143 1.4993143 1.5884581 1.5884581 1.6290965 1.6290965 1.6642972 1.6642972 1.6900875 1.6900875 1.7074908 1.7074908 1.7120451 1.7120451 1.8305550 1.8305550 1.8569372 1.8569372 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725753 0.856869 1.00000000 :BAN00049: 49 0.753691 0.874710 1.00000000 :BAN00050: 50 0.753691 0.874710 1.00000000 :BAN00051: 51 0.802774 0.907585 0.99160581 :BAN00052: 52 0.802774 0.907585 0.99160581 :BAN00053: 53 0.840999 0.914263 0.92289798 :BAN00054: 54 0.840999 0.914263 0.92289795 :BAN00055: 55 0.866985 0.930798 0.08444429 :BAN00056: 56 0.866985 0.930798 0.08444428 :BAN00057: 57 0.883580 0.955128 0.00105194 :BAN00058: 58 0.883580 0.955128 0.00105194 :BAN00059: 59 0.909526 0.965102 0.00000000 :BAN00060: 60 0.909526 0.965102 0.00000000 :BAN00061: 61 0.939347 0.972247 0.00000000 :BAN00062: 62 0.939347 0.972247 0.00000000 :BAN00063: 63 0.956493 0.978396 0.00000000 Energy to separate low and high energystates: 0.37468 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.39001 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86954 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.511415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3403 0.6664 2.4574 0.9502 1.8453 0.0000 0.0929 0.0890 0.1460 0.3464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2483 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6280 0.2471 0.6762 0.6320 0.6743 2.4478 0.8761 :VZZ001: EFG INSIDE SPHERE 1 = -41.047921 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.395761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2965 6.2576 5.8071 0.0291 1.0847 2.2121 0.0000 1.0070 1.4120 0.8231 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2140 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2019 0.6326 0.2677 0.6992 5.6152 0.6811 0.0241 0.6796 :VZZ002: EFG INSIDE SPHERE 2 = 4.726878 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136744 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0952 0.1717 0.0203 0.3588 0.7538 0.0000 0.0410 0.0322 0.0429 0.0632 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0653 0.6900 1.0457 0.6560 0.1642 0.6997 0.0186 0.6978 :VZZ003: EFG INSIDE SPHERE 3 = 1.195662 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999956 :SUM : SUM OF EIGENVALUES = -66.300424588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.81353591055 = 8.69847159029 sum_i Sigma_oo(i)*n(i)/2= 9.86885547857 *n/2= 10.6043644922 :EORB -0.278620786151 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.645871894 Ry :2S 001: 2S -1588.832824074 Ry :2PP001: 2P* -1531.564713499 Ry :2P 001: 2P -1250.076355796 Ry :3S 001: 3S -400.221715399 Ry :3PP001: 3P* -374.292904039 Ry :3P 001: 3P -309.431555232 Ry :3DD001: 3D* -268.564287229 Ry :3D 001: 3D -255.414327878 Ry :4S 001: 4S -101.151291164 Ry :4PP001: 4P* -89.487817956 Ry :4P 001: 4P -72.578290336 Ry :4DD001: 4D* -54.060047915 Ry :4D 001: 4D -50.952326691 Ry :5S 001: 5S -21.596064463 Ry :5PP001: 5P* -17.076661322 Ry :5P 001: 5P -13.075670835 Ry :4FF001: 4F* -26.624106516 Ry :4F 001: 4F -25.814547743 Ry :5DD001: 5D* -6.472115730 Ry :5D 001: 5D -5.876988136 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.379055649 Ry :2S 002: 2S -230.499387058 Ry :2PP002: 2P* -212.889880064 Ry :2P 002: 2P -203.267253090 Ry :3S 002: 3S -39.633966916 Ry :3PP002: 3P* -32.803918539 Ry :3P 002: 3P -31.171044862 Ry :3DD002: 3D* -19.086893301 Ry :3D 002: 3D -18.768731772 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.742 0.000 0.000 -296.742 :1S 003: 1S -129.926699304 Ry :2S 003: 2S -8.940602311 Ry :2PP003: 2P* -5.741231894 Ry :2P 003: 2P -5.693762904 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.604548 0.000000 7235107.871609 7238617.476157 :RTO002: 2 363.219561 0.000000 108207.121044 108570.340604 :RTO003: 3 7.416206 0.000000 1886.237628 1893.653834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4235169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5088966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3957598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1342244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99238 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4628593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4054450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0823231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0227325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0056243 :DIS : CHARGE DISTANCE ( 0.0823231 for atom 1 spin 1) 0.0278073 :BIG check (qbig,qrms,qtot) 0.274D-01 0.281D-01 0.278D-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 12.25030 DISTAN 0.0016146 :CHARG: CLM CHARGE TOTAL 13.40256 DISTAN 0.0157989 :REDuction and DMIX in Broyd: 1.0454 0.2000 :INFO : Dynamic rescale 0.796D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0355 Expected 0.0173 Next 0.0173 All 1.0306 :INFO : Bounds 0.927D-01 0.200D+00 0.577D+01 0.927D-01 :DIRM : MEMORY 8/8 RESCALE 7.957 RED 1.036 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.927D-01 0.173D-01 :DIRP : |BROYD|= 0.642D-03 |PRATT|= 0.558D-02 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.282D-02 |PRATT|= 0.671D-01 ANGLE= 103.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4629831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4258840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.183206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.860 0.000 0.000 -2.860 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.860 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.860000000 partial forces ------- URS.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42673E+00 :EFG001: EFG = -38.64408 *10**21 V / m**2 V20 TOT/SRF= -33.46676 -0.02797 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.32204 0.00000 0.00000 19.32204 0.00000 0.00000 0.00000 19.32204 0.00000 0.00000 19.32204 0.00000 0.00000 0.00000 -38.64408 0.00000 0.00000 -38.64408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71501E+00 :EFG002: EFG = 4.34416 *10**21 V / m**2 V20 TOT/SRF= 3.76215 -0.05828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.17208 0.00000 0.00000 -2.17208 0.00000 0.00000 0.00000 -2.17208 0.00000 0.00000 -2.17208 0.00000 0.00000 0.00000 4.34416 0.00000 0.00000 4.34416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57127E+00 :EFG003: EFG = 1.20247 *10**21 V / m**2 V20 TOT/SRF= 1.04137 0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60123 0.00000 0.00000 -0.60123 0.00000 0.00000 0.00000 -0.60123 0.00000 0.00000 -0.60123 0.00000 0.00000 0.00000 1.20247 0.00000 0.00000 1.20247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.687 0.000 0.000 293.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2933804E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2933804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8498962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8498962E-03 :DEN : DENSITY INTEGRALS = -28627.862369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55252 -0.55252 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62097 -1.62097 :VZERO:v0,v0c,v0x -1.38453 -0.55252 -0.83201 v5,v5c,v5x -1.38453 -0.55252 -0.83201 :VZERY:v0,v0c,v0x -2.53984 -1.62097 -0.91887 v5,v5c,v5x -2.53984 -1.62097 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4381238 -4.4348893 -2.3100803 -2.2467191 -2.2467191 :EIG00006: -2.2326442 -2.2293252 -2.2293252 -2.2282064 -0.5002058 :EIG00011: -0.4884104 -0.4884104 0.0893677 0.3182165 0.4248081 :EIG00016: 0.5757173 0.5766233 0.5766233 0.7374917 0.7374917 :EIG00021: 0.7513576 0.7609787 0.8064566 0.8096489 0.8146617 :EIG00026: 0.8146617 0.8637960 0.8847631 0.8847631 0.9291166 :EIG00031: 0.9504999 0.9617237 0.9617237 0.9763165 0.9804020 :EIG00036: 1.1090144 1.1775281 1.1775281 1.2043208 1.2529626 :EIG00041: 1.3782361 1.4274691 1.4274691 1.5008767 1.6075408 :EIG00046: 1.6075408 1.6640298 1.6806416 1.7099302 1.7099302 :EIG00051: 1.8286032 1.8564870 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4381238 -4.4381238 -4.4348893 -4.4348893 -2.3998137 -2.3998137 -2.3905898 -2.3905898 -2.3100803 -2.3100803 -2.1684590 -2.1684590 -2.1550897 -2.1550897 -2.1522943 -2.1522943 -2.1494656 -2.1494656 -0.8438298 -0.8438298 -0.3319343 -0.3319343 -0.3205970 -0.3205970 0.0893672 0.0893672 0.3181923 0.3181923 0.4246773 0.4246773 0.5721137 0.5721137 0.5752559 0.5752559 0.5837115 0.5837115 0.7363846 0.7363846 0.7376521 0.7376521 0.7503920 0.7503920 0.7652611 0.7652611 0.8031659 0.8031659 0.8057640 0.8057640 0.8159131 0.8159131 0.8194472 0.8194472 0.8648159 0.8648159 0.8669914 0.8669914 0.8835260 0.8835260 0.9237452 0.9237452 0.9412685 0.9412685 0.9564306 0.9564306 0.9763091 0.9763091 0.9848228 0.9848228 0.9952021 0.9952021 1.1091010 1.1091010 1.1761306 1.1761306 1.1835006 1.1835006 1.2031293 1.2031293 1.2526836 1.2526836 1.3786311 1.3786311 1.4225645 1.4225645 1.4350464 1.4350464 1.4992904 1.4992904 1.5884476 1.5884476 1.6290864 1.6290864 1.6642908 1.6642908 1.6900755 1.6900755 1.7074895 1.7074895 1.7120436 1.7120436 1.8305778 1.8305778 1.8569266 1.8569266 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725745 0.856822 1.00000000 :BAN00049: 49 0.753678 0.874673 1.00000000 :BAN00050: 50 0.753678 0.874673 1.00000000 :BAN00051: 51 0.802758 0.907558 0.99164293 :BAN00052: 52 0.802758 0.907558 0.99164293 :BAN00053: 53 0.841000 0.914272 0.92295524 :BAN00054: 54 0.841000 0.914272 0.92295521 :BAN00055: 55 0.866991 0.930777 0.08433525 :BAN00056: 56 0.866991 0.930777 0.08433524 :BAN00057: 57 0.883526 0.955071 0.00106660 :BAN00058: 58 0.883526 0.955071 0.00106660 :BAN00059: 59 0.909503 0.965074 0.00000000 :BAN00060: 60 0.909503 0.965074 0.00000000 :BAN00061: 61 0.939316 0.972254 0.00000000 :BAN00062: 62 0.939316 0.972254 0.00000000 :BAN00063: 63 0.956431 0.978318 0.00000000 Energy to separate low and high energystates: 0.37468 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38999 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86960 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.511584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3402 0.6663 2.4577 0.9502 1.8452 0.0000 0.0929 0.0890 0.1459 0.3464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2933 5.0932 -0.5072 0.0344 0.2483 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6277 0.2470 0.6762 0.6319 0.6744 2.4481 0.8762 :VZZ001: EFG INSIDE SPHERE 1 = -40.402238 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.396226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2964 6.2576 5.8076 0.0291 1.0847 2.2121 0.0000 1.0074 1.4119 0.8231 2.4526 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2140 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2019 0.6324 0.2676 0.6991 5.6157 0.6811 0.0241 0.6796 :VZZ002: EFG INSIDE SPHERE 2 = 4.718824 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136709 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0952 0.1717 0.0203 0.3587 0.7538 0.0000 0.0410 0.0322 0.0429 0.0632 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0653 0.6896 1.0457 0.6560 0.1642 0.6997 0.0186 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.196526 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999957 :SUM : SUM OF EIGENVALUES = -66.301484450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.81051689777 = 8.69673132448 sum_i Sigma_oo(i)*n(i)/2= 9.86581452674 *n/2= 10.6222727547 :EORB -0.280158912644 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.646010796 Ry :2S 001: 2S -1588.832961462 Ry :2PP001: 2P* -1531.564851304 Ry :2P 001: 2P -1250.076493186 Ry :3S 001: 3S -400.221846314 Ry :3PP001: 3P* -374.293035723 Ry :3P 001: 3P -309.431685101 Ry :3DD001: 3D* -268.564419217 Ry :3D 001: 3D -255.414459386 Ry :4S 001: 4S -101.151403091 Ry :4PP001: 4P* -89.487930081 Ry :4P 001: 4P -72.578399072 Ry :4DD001: 4D* -54.060157128 Ry :4D 001: 4D -50.952434945 Ry :5S 001: 5S -21.596151693 Ry :5PP001: 5P* -17.076746768 Ry :5P 001: 5P -13.075751082 Ry :4FF001: 4F* -26.624216370 Ry :4F 001: 4F -25.814657102 Ry :5DD001: 5D* -6.472189773 Ry :5D 001: 5D -5.877060326 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.379073074 Ry :2S 002: 2S -230.499406784 Ry :2PP002: 2P* -212.889899546 Ry :2P 002: 2P -203.267272632 Ry :3S 002: 3S -39.633986918 Ry :3PP002: 3P* -32.803938532 Ry :3P 002: 3P -31.171064876 Ry :3DD002: 3D* -19.086913412 Ry :3D 002: 3D -18.768751889 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.604 0.000 0.000 -296.604 :1S 003: 1S -129.926695128 Ry :2S 003: 2S -8.940598892 Ry :2PP003: 2P* -5.741228416 Ry :2P 003: 2P -5.693759430 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.637970 0.000000 7235107.907164 7238617.545133 :RTO002: 2 363.219356 0.000000 108207.120944 108570.340301 :RTO003: 3 7.416151 0.000000 1886.237622 1893.653772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4224889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5090657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3962253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1341892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99238 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4629831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4258840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0826419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0223427 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0056546 :DIS : CHARGE DISTANCE ( 0.0826419 for atom 1 spin 1) 0.0277273 :BIG check (qbig,qrms,qtot) 0.275D-01 0.281D-01 0.277D-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 12.25028 DISTAN 0.0016056 :CHARG: CLM CHARGE TOTAL 13.40257 DISTAN 0.0158422 :REDuction and DMIX in Broyd: 1.0454 0.2000 :INFO : Dynamic rescale 0.909D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9986 Expected 0.0173 Next 0.0150 All 1.0027 :INFO : Bounds 0.925D-01 0.200D+00 0.666D+01 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 9.088 RED 0.999 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.925D-01 0.150D-01 :DIRP : |BROYD|= 0.477D-03 |PRATT|= 0.632D-02 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.672D-01 ANGLE= 102.1 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4629699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.184963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.917 0.000 0.000 -2.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.917000000 partial forces ------- URS.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42671E+00 :EFG001: EFG = -38.61184 *10**21 V / m**2 V20 TOT/SRF= -33.43884 -0.02785 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.30592 0.00000 0.00000 19.30592 0.00000 0.00000 0.00000 19.30592 0.00000 0.00000 19.30592 0.00000 0.00000 0.00000 -38.61184 0.00000 0.00000 -38.61184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71502E+00 :EFG002: EFG = 4.33733 *10**21 V / m**2 V20 TOT/SRF= 3.75624 -0.05828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.16867 0.00000 0.00000 -2.16867 0.00000 0.00000 0.00000 -2.16867 0.00000 0.00000 -2.16867 0.00000 0.00000 0.00000 4.33733 0.00000 0.00000 4.33733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57127E+00 :EFG003: EFG = 1.20241 *10**21 V / m**2 V20 TOT/SRF= 1.04132 0.02424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60121 0.00000 0.00000 -0.60121 0.00000 0.00000 0.00000 -0.60121 0.00000 0.00000 -0.60121 0.00000 0.00000 0.00000 1.20241 0.00000 0.00000 1.20241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.760 0.000 0.000 293.760 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2938552E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2938552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563682E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499147E-03 :DEN : DENSITY INTEGRALS = -28627.859875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55249 -0.55249 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62099 -1.62099 :VZERO:v0,v0c,v0x -1.38450 -0.55249 -0.83200 v5,v5c,v5x -1.38450 -0.55249 -0.83200 :VZERY:v0,v0c,v0x -2.53986 -1.62099 -0.91887 v5,v5c,v5x -2.53986 -1.62099 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444 ------- URS.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM U 1 :e__0001: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.5910 APW+lo :E0_0001: E( 0)= -2.3130 LOCAL ORBITAL :E1_0001: E( 1)= 0.6920 APW+lo :E1_0001: E( 1)= -0.5180 LOCAL ORBITAL :E2_0001: E( 2)= 0.7080 APW+lo :E3_0001: E( 3)= 0.8210 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru1 :e__0002: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.5830 APW+lo :E0_0002: E( 0)= -4.4490 E(BOTTOM)= -4.511 E(TOP)= -4.387 LOCAL ORBITAL :E1_0002: E( 1)= 0.7090 APW+lo :E1_0002: E( 1)= -2.2180 LOCAL ORBITAL :E2_0002: E( 2)= 0.6880 APW+lo :E2_0002: E( 2)= 0.2610 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si1 :e__0003: OVERALL ENERGY PARAMETER IS 0.6720 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.6680 APW+lo :E0_0003: E( 0)= 0.2330 LOCAL ORBITAL :E1_0003: E( 1)= 0.6230 APW+lo :E2_0003: E( 2)= 0.7180 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 429LOs: 76 RKM= 6.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.4380796 -4.4348450 -2.3101266 -2.2466800 -2.2466800 :EIG00006: -2.2326005 -2.2292856 -2.2292856 -2.2281625 -0.5003121 :EIG00011: -0.4884108 -0.4884108 0.0893695 0.3182260 0.4248127 :EIG00016: 0.5757397 0.5766413 0.5766413 0.7375076 0.7375076 :EIG00021: 0.7513694 0.7609696 0.8064660 0.8096618 0.8146659 :EIG00026: 0.8146659 0.8638245 0.8847450 0.8847450 0.9290721 :EIG00031: 0.9503958 0.9616783 0.9616783 0.9763493 0.9803764 :EIG00036: 1.1090222 1.1775375 1.1775375 1.2042911 1.2529560 :EIG00041: 1.3782459 1.4274531 1.4274531 1.5008892 1.6075437 :EIG00046: 1.6075437 1.6640257 1.6806302 1.7099326 1.7099326 :EIG00051: 1.8286173 1.8564873 ******************************************************** :KPT : NUMBER OF K-POINTS: 163 ------- URS.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -4.4380796 -4.4380796 -4.4348450 -4.4348450 -2.3997722 -2.3997722 -2.3905480 -2.3905480 -2.3101266 -2.3101266 -2.1684203 -2.1684203 -2.1550476 -2.1550476 -2.1522524 -2.1522524 -2.1494264 -2.1494264 -0.8438703 -0.8438703 -0.3320000 -0.3320000 -0.3205976 -0.3205976 0.0893690 0.0893690 0.3182018 0.3182018 0.4246820 0.4246820 0.5721308 0.5721308 0.5752783 0.5752783 0.5837304 0.5837304 0.7363989 0.7363989 0.7376698 0.7376698 0.7504029 0.7504029 0.7652509 0.7652509 0.8031727 0.8031727 0.8057732 0.8057732 0.8159197 0.8159197 0.8194550 0.8194550 0.8648441 0.8648441 0.8669837 0.8669837 0.8834709 0.8834709 0.9237170 0.9237170 0.9412180 0.9412180 0.9563701 0.9563701 0.9763387 0.9763387 0.9847635 0.9847635 0.9951674 0.9951674 1.1091088 1.1091088 1.1761379 1.1761379 1.1835117 1.1835117 1.2030992 1.2030992 1.2526776 1.2526776 1.3786408 1.3786408 1.4225484 1.4225484 1.4350306 1.4350306 1.4993023 1.4993023 1.5884501 1.5884501 1.6290898 1.6290898 1.6642867 1.6642867 1.6900646 1.6900646 1.7074916 1.7074916 1.7120462 1.7120462 1.8305918 1.8305918 1.8569270 1.8569270 ******************************************************** ------- URS.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725766 0.856791 1.00000000 :BAN00049: 49 0.753697 0.874660 1.00000000 :BAN00050: 50 0.753697 0.874660 1.00000000 :BAN00051: 51 0.802777 0.907532 0.99167029 :BAN00052: 52 0.802777 0.907532 0.99167029 :BAN00053: 53 0.841005 0.914270 0.92301288 :BAN00054: 54 0.841005 0.914270 0.92301285 :BAN00055: 55 0.866984 0.930759 0.08423860 :BAN00056: 56 0.866984 0.930759 0.08423859 :BAN00057: 57 0.883471 0.955027 0.00107825 :BAN00058: 58 0.883471 0.955027 0.00107825 :BAN00059: 59 0.909476 0.965040 0.00000000 :BAN00060: 60 0.909476 0.965040 0.00000000 :BAN00061: 61 0.939284 0.972251 0.00000000 :BAN00062: 62 0.939284 0.972251 0.00000000 :BAN00063: 63 0.956370 0.978259 0.00000000 Energy to separate low and high energystates: 0.37468 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38997 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.512657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3402 0.6663 2.4588 0.9502 1.8452 0.0000 0.0929 0.0890 0.1458 0.3465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9553 -2.2934 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0873 0.6276 0.2469 0.6762 0.6319 0.6744 2.4493 0.8763 :VZZ001: EFG INSIDE SPHERE 1 = -40.802449 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.396137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2964 6.2575 5.8076 0.0291 1.0846 2.2121 0.0000 1.0075 1.4118 0.8231 2.4526 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0945 -4.2139 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2019 0.6323 0.2676 0.6991 5.6157 0.6812 0.0241 0.6796 :VZZ002: EFG INSIDE SPHERE 2 = 4.735487 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0952 0.1716 0.0203 0.3588 0.7539 0.0000 0.0410 0.0322 0.0429 0.0632 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0653 0.6896 1.0458 0.6560 0.1642 0.6997 0.0186 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.196817 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999975 :SUM : SUM OF EIGENVALUES = -66.299602138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 6.81259144301 = 8.69864853021 sum_i Sigma_oo(i)*n(i)/2= 9.86932550285 *n/2= 10.6067825941 :EORB -0.278867930467 ------- URS.scfc -------- 1.ATOM U 1 21 CORE STATES :1S 001: 1S -8512.646116537 Ry :2S 001: 2S -1588.833066100 Ry :2PP001: 2P* -1531.564956252 Ry :2P 001: 2P -1250.076597829 Ry :3S 001: 3S -400.221946597 Ry :3PP001: 3P* -374.293136506 Ry :3P 001: 3P -309.431784722 Ry :3DD001: 3D* -268.564520200 Ry :3D 001: 3D -255.414560056 Ry :4S 001: 4S -101.151491490 Ry :4PP001: 4P* -89.488018607 Ry :4P 001: 4P -72.578485515 Ry :4DD001: 4D* -54.060243881 Ry :4D 001: 4D -50.952521112 Ry :5S 001: 5S -21.596225825 Ry :5PP001: 5P* -17.076819947 Ry :5P 001: 5P -13.075821481 Ry :4FF001: 4F* -26.624303533 Ry :4F 001: 4F -25.814743964 Ry :5DD001: 5D* -6.472256850 Ry :5D 001: 5D -5.877126407 Ry 2.ATOM Ru1 9 CORE STATES :1S 002: 1S -1610.378996566 Ry :2S 002: 2S -230.499333903 Ry :2PP002: 2P* -212.889825896 Ry :2P 002: 2P -203.267199150 Ry :3S 002: 3S -39.633923396 Ry :3PP002: 3P* -32.803874773 Ry :3P 002: 3P -31.171001459 Ry :3DD002: 3D* -19.086849124 Ry :3D 002: 3D -18.768687718 Ry 3.ATOM Si1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 296.657 0.000 0.000 -296.657 :1S 003: 1S -129.926695646 Ry :2S 003: 2S -8.940599688 Ry :2PP003: 2P* -5.741229188 Ry :2P 003: 2P -5.693760202 Ry ------- URS.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3509.671069 0.000000 7235107.928188 7238617.599257 :RTO002: 2 363.216164 0.000000 108207.120403 108570.336568 :RTO003: 3 7.416222 0.000000 1886.237620 1893.653842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.4215784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5101384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 42.3961366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 12.1342059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 208.00000 207.99240 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.4629699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.4053073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 42.4259312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0836328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0224276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0056345 :DIS : CHARGE DISTANCE ( 0.0836328 for atom 1 spin 1) 0.0279514 :BIG check (qbig,qrms,qtot) 0.279D-01 0.284D-01 0.280D-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 12.25028 DISTAN 0.0016352 :CHARG: CLM CHARGE TOTAL 13.40257 DISTAN 0.0160422 :REDuction and DMIX in Broyd: 1.0448 0.2000 :INFO : Dynamic rescale 0.933D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0155 Expected 0.0150 Next 0.0161 All 1.0127 :INFO : Bounds 0.913D-01 0.200D+00 0.621D+01 0.913D-01 :DIRM : MEMORY 8/8 RESCALE 9.332 RED 1.016 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.913D-01 0.161D-01 :DIRP : |BROYD|= 0.848D-03 |PRATT|= 0.653D-02 ANGLE= 106.2 DEGREES :DIRB : |BROYD|= 0.316D-02 |PRATT|= 0.672D-01 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.4629088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.4051409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 42.4260128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 12.1399623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 208.00000 208.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -75487.182409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 2.897 0.000 0.000 -2.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.897 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.897000000 partial forces