FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045792 -6.5045792 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106165 -1.5106165 -1.5078153 -1.5078153 -1.5045012 -1.5045012 -1.5044328 -1.5044328 -1.5020489 -1.5020489 -1.5011078 -1.5011078 -1.4991333 -1.4991333 -1.4985839 -1.4985839 -1.4968373 -1.4968373 -0.0665931 -0.0665931 0.0418115 0.0418115 0.2701257 0.2701257 0.2711163 0.2711163 0.3865916 0.3865916 0.4223654 0.4223654 0.4567989 0.4567989 0.4979780 0.4979780 0.5427625 0.5427625 0.6623551 0.6623551 0.6905226 0.6905226 0.8509316 0.8509316 0.8607619 0.8607619 1.0084883 1.0084883 1.1207135 1.1207135 1.1830181 1.1830181 1.2568676 1.2568676 1.2715562 1.2715562 1.2990793 1.2990793 1.3452779 1.3452779 1.4227887 1.4227887 1.7473400 1.7473400 1.7929457 1.7929457 1.9576433 1.9576433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045792 -6.5045792 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106166 -1.5106166 -1.5078153 -1.5078153 -1.5045011 -1.5045011 -1.5044329 -1.5044329 -1.5020488 -1.5020488 -1.5011078 -1.5011078 -1.4991333 -1.4991333 -1.4985838 -1.4985838 -1.4968373 -1.4968373 -0.0665951 -0.0665951 0.0418112 0.0418112 0.2701491 0.2701491 0.2711216 0.2711216 0.3865646 0.3865646 0.4223638 0.4223638 0.4567945 0.4567945 0.4979774 0.4979774 0.5427590 0.5427590 0.6623528 0.6623528 0.6905166 0.6905166 0.8509459 0.8509459 0.8607523 0.8607523 1.0084888 1.0084888 1.1207849 1.1207849 1.1829869 1.1829869 1.2568979 1.2568979 1.2716163 1.2716163 1.2992073 1.2992073 1.3450530 1.3450530 1.4227029 1.4227029 1.7474010 1.7474010 1.7929937 1.7929937 1.9575878 1.9575878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045792 -6.5045792 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106167 -1.5106167 -1.5078153 -1.5078153 -1.5045010 -1.5045010 -1.5044329 -1.5044329 -1.5020488 -1.5020488 -1.5011078 -1.5011078 -1.4991334 -1.4991334 -1.4985838 -1.4985838 -1.4968373 -1.4968373 -0.0665968 -0.0665968 0.0418110 0.0418110 0.2701695 0.2701695 0.2711261 0.2711261 0.3865412 0.3865412 0.4223625 0.4223625 0.4567907 0.4567907 0.4979769 0.4979769 0.5427559 0.5427559 0.6623508 0.6623508 0.6905114 0.6905114 0.8509584 0.8509584 0.8607439 0.8607439 1.0084892 1.0084892 1.1208469 1.1208469 1.1829597 1.1829597 1.2569241 1.2569241 1.2716685 1.2716685 1.2993196 1.2993196 1.3448567 1.3448567 1.4226285 1.4226285 1.7474539 1.7474539 1.7930353 1.7930353 1.9575397 1.9575397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045792 -6.5045792 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106168 -1.5106168 -1.5078153 -1.5078153 -1.5045009 -1.5045009 -1.5044330 -1.5044330 -1.5020488 -1.5020488 -1.5011078 -1.5011078 -1.4991334 -1.4991334 -1.4985837 -1.4985837 -1.4968372 -1.4968372 -0.0665983 -0.0665983 0.0418108 0.0418108 0.2701868 0.2701868 0.2711299 0.2711299 0.3865214 0.3865214 0.4223614 0.4223614 0.4567875 0.4567875 0.4979764 0.4979764 0.5427533 0.5427533 0.6623491 0.6623491 0.6905070 0.6905070 0.8509690 0.8509690 0.8607369 0.8607369 1.0084895 1.0084895 1.1208995 1.1208995 1.1829365 1.1829365 1.2569462 1.2569462 1.2717128 1.2717128 1.2994157 1.2994157 1.3446896 1.3446896 1.4225654 1.4225654 1.7474987 1.7474987 1.7930705 1.7930705 1.9574989 1.9574989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 1023.273 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141975 -6.5141975 -6.5119677 -6.5119677 -6.5116621 -6.5116621 -6.5045751 -6.5045751 -6.5044683 -6.5044683 -5.7618522 -5.7618522 -3.3049197 -3.3049197 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5115320 -1.5115320 -1.5105776 -1.5105776 -1.5078149 -1.5078149 -1.5044992 -1.5044992 -1.5044282 -1.5044282 -1.5020364 -1.5020364 -1.5011050 -1.5011050 -1.4990894 -1.4990894 -1.4985369 -1.4985369 -1.4968208 -1.4968208 -0.0665994 -0.0665994 0.0418106 0.0418106 0.2702014 0.2702014 0.2711337 0.2711337 0.3865076 0.3865076 0.4223607 0.4223607 0.4567850 0.4567850 0.4979834 0.4979834 0.5427541 0.5427541 0.6623530 0.6623530 0.6905077 0.6905077 0.8509779 0.8509779 0.8607319 0.8607319 1.0084938 1.0084938 1.1209429 1.1209429 1.1829204 1.1829204 1.2569698 1.2569698 1.2717573 1.2717573 1.2994957 1.2994957 1.3445570 1.3445570 1.4225162 1.4225162 1.7475558 1.7475558 1.7931451 1.7931451 1.9574694 1.9574694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 1023.273 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141975 -6.5141975 -6.5119677 -6.5119677 -6.5116621 -6.5116621 -6.5045751 -6.5045751 -6.5044683 -6.5044683 -5.7618522 -5.7618522 -3.3049197 -3.3049197 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5115320 -1.5115320 -1.5105776 -1.5105776 -1.5078149 -1.5078149 -1.5044992 -1.5044992 -1.5044282 -1.5044282 -1.5020364 -1.5020364 -1.5011050 -1.5011050 -1.4990894 -1.4990894 -1.4985369 -1.4985369 -1.4968208 -1.4968208 -0.0666003 -0.0666003 0.0418105 0.0418105 0.2702125 0.2702125 0.2711360 0.2711360 0.3864950 0.3864950 0.4223600 0.4223600 0.4567830 0.4567830 0.4979831 0.4979831 0.5427525 0.5427525 0.6623520 0.6623520 0.6905049 0.6905049 0.8509846 0.8509846 0.8607274 0.8607274 1.0084940 1.0084940 1.1209765 1.1209765 1.1829055 1.1829055 1.2569839 1.2569839 1.2717855 1.2717855 1.2995579 1.2995579 1.3444497 1.3444497 1.4224760 1.4224760 1.7475843 1.7475843 1.7931675 1.7931675 1.9574434 1.9574434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00225 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141975 -6.5141975 -6.5119677 -6.5119677 -6.5116621 -6.5116621 -6.5045751 -6.5045751 -6.5044683 -6.5044683 -5.7618522 -5.7618522 -3.3049197 -3.3049197 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5115320 -1.5115320 -1.5105777 -1.5105777 -1.5078149 -1.5078149 -1.5044992 -1.5044992 -1.5044282 -1.5044282 -1.5020364 -1.5020364 -1.5011051 -1.5011051 -1.4990894 -1.4990894 -1.4985369 -1.4985369 -1.4968208 -1.4968208 -0.0666009 -0.0666009 0.0418104 0.0418104 0.2702204 0.2702204 0.2711377 0.2711377 0.3864859 0.3864859 0.4223595 0.4223595 0.4567815 0.4567815 0.4979829 0.4979829 0.5427513 0.5427513 0.6623512 0.6623512 0.6905029 0.6905029 0.8509895 0.8509895 0.8607242 0.8607242 1.0084941 1.0084941 1.1210005 1.1210005 1.1828948 1.1828948 1.2569940 1.2569940 1.2718057 1.2718057 1.2996026 1.2996026 1.3443728 1.3443728 1.4224473 1.4224473 1.7476046 1.7476046 1.7931836 1.7931836 1.9574249 1.9574249 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 1023.273 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141975 -6.5141975 -6.5119677 -6.5119677 -6.5116621 -6.5116621 -6.5045751 -6.5045751 -6.5044683 -6.5044683 -5.7618522 -5.7618522 -3.3049197 -3.3049197 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5115320 -1.5115320 -1.5105777 -1.5105777 -1.5078149 -1.5078149 -1.5044991 -1.5044991 -1.5044282 -1.5044282 -1.5020364 -1.5020364 -1.5011051 -1.5011051 -1.4990894 -1.4990894 -1.4985369 -1.4985369 -1.4968208 -1.4968208 -0.0666013 -0.0666013 0.0418103 0.0418103 0.2702252 0.2702252 0.2711387 0.2711387 0.3864805 0.3864805 0.4223592 0.4223592 0.4567806 0.4567806 0.4979828 0.4979828 0.5427506 0.5427506 0.6623507 0.6623507 0.6905017 0.6905017 0.8509924 0.8509924 0.8607222 0.8607222 1.0084942 1.0084942 1.1210148 1.1210148 1.1828884 1.1828884 1.2570000 1.2570000 1.2718178 1.2718178 1.2996295 1.2996295 1.3443266 1.3443266 1.4224301 1.4224301 1.7476169 1.7476169 1.7931932 1.7931932 1.9574137 1.9574137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.50000 U MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141975 -6.5141975 -6.5119677 -6.5119677 -6.5116621 -6.5116621 -6.5045751 -6.5045751 -6.5044683 -6.5044683 -5.7618522 -5.7618522 -3.3049197 -3.3049197 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5115320 -1.5115320 -1.5105777 -1.5105777 -1.5078149 -1.5078149 -1.5044991 -1.5044991 -1.5044282 -1.5044282 -1.5020364 -1.5020364 -1.5011051 -1.5011051 -1.4990894 -1.4990894 -1.4985369 -1.4985369 -1.4968208 -1.4968208 -0.0666015 -0.0666015 0.0418103 0.0418103 0.2702268 0.2702268 0.2711390 0.2711390 0.3864787 0.3864787 0.4223591 0.4223591 0.4567803 0.4567803 0.4979828 0.4979828 0.5427503 0.5427503 0.6623506 0.6623506 0.6905013 0.6905013 0.8509933 0.8509933 0.8607216 0.8607216 1.0084942 1.0084942 1.1210196 1.1210196 1.1828863 1.1828863 1.2570020 1.2570020 1.2718219 1.2718219 1.2996384 1.2996384 1.3443112 1.3443112 1.4224243 1.4224243 1.7476210 1.7476210 1.7931965 1.7931965 1.9574100 1.9574100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 9 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.2 + K-POINTS = 0.4) Maximum WALL clock time: 3.91445016860962 Maximum CPU time: 3.62000000000000